From 7c8f2c72a1381ff613f351e95cfb32f9c0f3ad97 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Thu, 18 Nov 2021 23:10:04 -0500 Subject: [PATCH 01/17] added `XY_Addition_MultipleBond` training reactions --- .../training/dictionary.txt | 174 +++++++++++++- .../training/reactions.py | 215 ++++++++++++++++-- 2 files changed, 359 insertions(+), 30 deletions(-) diff --git a/input/kinetics/families/XY_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/XY_Addition_MultipleBond/training/dictionary.txt index 1a186a2d8b..9feb537ada 100644 --- a/input/kinetics/families/XY_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/XY_Addition_MultipleBond/training/dictionary.txt @@ -138,14 +138,6 @@ C2H2F4-2 7 H u0 p0 c0 {1,S} 8 *3 H u0 p0 c0 {2,S} -C2HF3 -1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} -2 *1 C u0 p0 c0 {1,D} {4,S} {5,S} -3 F u0 p3 c0 {1,S} -4 F u0 p3 c0 {2,S} -5 F u0 p3 c0 {2,S} -6 H u0 p0 c0 {1,S} - C2HF5 1 F u0 p3 c0 {6,S} 2 F u0 p3 c0 {6,S} @@ -497,3 +489,169 @@ C2HBrF4 7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} 8 *3 H u0 p0 c0 {7,S} +CH3CHFBr +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 F u0 p3 c0 {2,S} +4 *4 Br u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CH3CHFBr_2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 *4 F u0 p3 c0 {2,S} +4 Br u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CH2FCHFBr +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 F u0 p3 c0 {2,S} +4 *4 Br u0 p3 c0 {2,S} +5 F u0 p3 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CH2FCHFBr_2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 *4 F u0 p3 c0 {2,S} +4 Br u0 p3 c0 {2,S} +5 F u0 p3 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CHF2CHFBr +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 F u0 p3 c0 {2,S} +4 *4 Br u0 p3 c0 {2,S} +5 F u0 p3 c0 {1,S} +6 F u0 p3 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CHF2CHFBr_2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 *4 F u0 p3 c0 {2,S} +4 Br u0 p3 c0 {2,S} +5 F u0 p3 c0 {1,S} +6 F u0 p3 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CH3CH2CHFBr +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +4 F u0 p3 c0 {3,S} +5 *4 Br u0 p3 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +CH3CH2CHFBr_2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +4 *4 F u0 p3 c0 {3,S} +5 Br u0 p3 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +CH2CHBr +1 *1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 Br u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CHFCHBr +1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 F u0 p3 c0 {1,S} +4 Br u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CF2CHF +1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 F u0 p3 c0 {1,S} +4 F u0 p3 c0 {2,S} +5 F u0 p3 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CF2CHBr +1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 F u0 p3 c0 {1,S} +4 Br u0 p3 c0 {2,S} +5 F u0 p3 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3CHCHF +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {9,S} +4 F u0 p3 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +CH3CHCHBr +1 Br u0 p3 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +CO2 +1 *1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} + +CHBrO2 +1 *4 Br u0 p3 c0 {4,S} +2 *1 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {2,S} + +CHClO2 +1 *4 Cl u0 p3 c0 {4,S} +2 *1 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {2,S} + +CHFO2 +1 *4 F u0 p3 c0 {4,S} +2 *1 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/XY_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/XY_Addition_MultipleBond/training/reactions.py index 1c615e0674..d9b26b5f78 100644 --- a/input/kinetics/families/XY_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/XY_Addition_MultipleBond/training/reactions.py @@ -6,6 +6,11 @@ longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. + +[1] Unimolecular HBr and HF Elimination Reactions of Vibrationally Excited C2H5CH2Br and C2D5CHFBr: Identification of the 1,1-HBr Elimination Reaction from C2D5CHFBr and Search for the C2D5(F)C:HBr Adduct + Timothy M. Brown, Blanton R. Gillespie, Mallory M. Rothrock, Anthony J. Ranieri, Melinda K. Schueneman, George L. Heard, Donald W. Setser, and Bert E. Holmes + The Journal of Physical Chemistry A 2019 123 (41), 8776-8786 + DOI: 10.1021/acs.jpca.9b07029 """ entry( @@ -108,7 +113,7 @@ entry( index = 7, - label = "C2H2F4-2 <=> C2HF3 + HF", + label = "C2H2F4-2 <=> CF2CHF + HF", degeneracy = 1.0, kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), rank = 10, @@ -153,7 +158,7 @@ label = "BrH + C3HF3 <=> C3H2BrF3", degeneracy = 1.0, kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(51390,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CF3CCH + HBR <=> BTP""", longDesc = """ @@ -209,7 +214,7 @@ label = "C2H5Cl <=> C2H4 + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(7.81e+19,'s^-1'), n=-2, Ea=(60660,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is C2H5CL <=> C2H4 + HCL""", longDesc = """ @@ -223,7 +228,7 @@ label = "C2H4Cl2 <=> C2H3Cl + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(2.94e+21,'s^-1'), n=-2.37, Ea=(59460,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CH3CHCL2 <=> C2H3CL + HCL""", longDesc = """ @@ -237,7 +242,7 @@ label = "C2H3Cl3 <=> C2H2Cl2 + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(2.94e+21,'s^-1'), n=-2.37, Ea=(59460,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CH3CCL3 <=> CH2CCL2 + HCL""", longDesc = """ @@ -251,7 +256,7 @@ label = "C2H4Cl2-2 <=> C2H3Cl-2 + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(6.76e+19,'s^-1'), n=-1.93, Ea=(58710,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CH2CLCH2CL <=> C2H3CL + HCL""", longDesc = """ @@ -265,7 +270,7 @@ label = "C2H3Cl3-2 <=> C2H2Cl2-2 + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(1.39e+20,'s^-1'), n=-2.03, Ea=(60450,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CH2CLCHCL2 <=> CHCLCHCL + HCL""", longDesc = """ @@ -279,7 +284,7 @@ label = "C2H3Cl3-3 <=> C2H2Cl2-3 + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(3.13e+19,'s^-1'), n=-2.02, Ea=(60330,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CH2CLCHCL2 <=> CH2CCL2 + HCL""", longDesc = """ @@ -293,7 +298,7 @@ label = "C2H2Cl4 <=> C2HCl3 + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(8.62e+21,'s^-1'), n=-2.57, Ea=(51870,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CHCL2CHCL2 <=> C2HCL3 + HCL""", longDesc = """ @@ -307,7 +312,7 @@ label = "C2HCl5 <=> C2Cl4 + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(2.6e+13,'s^-1'), n=0, Ea=(57100,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is C2HCL5 <=> C2CL4 + HCL""", longDesc = """ @@ -321,7 +326,7 @@ label = "C2H3Cl-3 <=> C2H2 + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(1.62e+28,'s^-1'), n=-4.29, Ea=(75780,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is C2H3CL <=> C2H2 + HCL""", longDesc = """ @@ -335,7 +340,7 @@ label = "C2H2Cl2-4 <=> C2HCl + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(1.45e+14,'s^-1'), n=0, Ea=(69220,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CH2CCL2 <=> C2HCL + HCL""", longDesc = """ @@ -349,7 +354,7 @@ label = "C2H2Cl2-5 <=> C2HCl-2 + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(69090,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CHCLCHCL <=> C2HCL + HCL""", longDesc = """ @@ -363,7 +368,7 @@ label = "C2HCl3-2 <=> C2Cl2 + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(74440,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is C2HCL3 <=> C2CL2 + HCL""", longDesc = """ @@ -377,7 +382,7 @@ label = "C3H7Cl <=> C3H6 + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(7.81e+19,'s^-1'), n=-2, Ea=(60660,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is IC3H7CL <=> C3H6 + HCL""", longDesc = """ @@ -391,7 +396,7 @@ label = "C2Cl6 <=> C2Cl4 + Cl2", degeneracy = 1.0, kinetics = Arrhenius(A=(5.01e+13,'s^-1'), n=0, Ea=(54100,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is C2CL6 <=> C2CL4 + CL2""", longDesc = """ @@ -405,7 +410,7 @@ label = "C2HClF4 <=> CF2CF2 + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is C2HF4CL <=> C2F4 + HCL""", longDesc = """ @@ -419,7 +424,7 @@ label = "C2HBrF4 <=> CF2CF2 + BrH", degeneracy = 1.0, kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is C2HF4BR <=> C2F4 + HBR""", longDesc = """ @@ -433,7 +438,7 @@ label = "C2H5Cl <=> C2H4 + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(4.5e+10,'s^-1'), n=1.05, Ea=(57700,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is C2H5CL <=> C2H4 + HCL""", longDesc = """ @@ -447,7 +452,7 @@ label = "C2H4Cl2-2 <=> C2H3Cl-2 + ClH", degeneracy = 1.0, kinetics = Arrhenius(A=(4.2e+13,'s^-1'), n=0, Ea=(56300,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CH2CLCH2CL <=> C2H3CL + HCL""", longDesc = """ @@ -460,9 +465,8 @@ index = 32, label = "C2H3Cl-3 <=> C2H2 + ClH", degeneracy = 1.0, - duplicate = True, kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is C2H3CL <=> C2H2 + HCL""", longDesc = """ @@ -471,3 +475,170 @@ """, ) +entry( + index = 33, + label = "CH3CHFBr <=> CH2CHF + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(54.2,'kcal/mol'), T0=(1,'K')), + rank = 8, + shortDesc = """MP2/6-311+G(2d,p)""", + longDesc = +""" +Ea from Table 3 in [1] +""", +) + +entry( + index = 34, + label = "CH3CHFBr_2 <=> CH2CHBr + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(64.6,'kcal/mol'), T0=(1,'K')), + rank = 8, + shortDesc = """MP2/6-311+G(2d,p)""", + longDesc = +""" +Ea from Table 3 in [1] +""", +) + +entry( + index = 35, + label = "CH2FCHFBr <=> CHFCHF + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(63.1,'kcal/mol'), T0=(1,'K')), + rank = 8, + shortDesc = """MP2/6-311+G(2d,p)""", + longDesc = +""" +Ea from Table 3 in [1] +""", +) + +entry( + index = 36, + label = "CH2FCHFBr_2 <=> CHFCHBr + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(69.8,'kcal/mol'), T0=(1,'K')), + rank = 8, + shortDesc = """MP2/6-311+G(2d,p)""", + longDesc = +""" +Ea from Table 3 in [1] +""", +) + +entry( + index = 37, + label = "CHF2CHFBr <=> CF2CHF + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(73.9,'kcal/mol'), T0=(1,'K')), + rank = 8, + shortDesc = """MP2/6-311+G(2d,p)""", + longDesc = +""" +Ea from Table 3 in [1] +""", +) + +entry( + index = 38, + label = "CHF2CHFBr_2 <=> CF2CHBr + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(78.6,'kcal/mol'), T0=(1,'K')), + rank = 8, + shortDesc = """MP2/6-311+G(2d,p)""", + longDesc = +""" +Ea from Table 3 in [1] +""", +) + +entry( + index = 39, + label = "CH3CH2CHFBr <=> CH3CHCHF + BrH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(52.9,'kcal/mol'), T0=(1,'K')), + rank = 8, + shortDesc = """MP2/6-311+G(2d,p)""", + longDesc = +""" +Ea from Table 3 in [1] +""", +) + +entry( + index = 40, + label = "CH3CH2CHFBr_2 <=> CH3CHCHBr + HF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(64.5,'kcal/mol'), T0=(1,'K')), + rank = 8, + shortDesc = """MP2/6-311+G(2d,p)""", + longDesc = +""" +Ea from Table 3 in [1] +""", +) + +entry( + index = 41, + label = "BrH + CO2 <=> CHBrO2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.03859,'cm^3/(mol*s)'), n=3.68936, Ea=(144.378,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.36345, dn = +|- 0.0407306, dEa = +|- 0.221655 kJ/mol"""), + rank = 7, + shortDesc = """M062X-D3/jun-cc-pVTZ RRHO""", + longDesc = +""" +Calculated with Gaussian 16 using M062X with D3 dispersion and jun-cc-pVTZ basis set +barrier = 161.019 kJ/mol + +Coordinates (Angstoms): +Br 1.417882 1.452707 -0.000204 +O 0.338083 -1.050465 -0.000375 +O -1.561214 0.282787 0.000171 +C -0.510799 -0.158868 -0.000119 +H 1.241238 -0.351951 0.000368 +""", +) + +entry( + index = 42, + label = "ClH + CO2 <=> CHClO2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.18716,'cm^3/(mol*s)'), n=3.74071, Ea=(154.488,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.42853, dn = +|- 0.0468564, dEa = +|- 0.254991 kJ/mol"""), + rank = 7, + shortDesc = """M062X-D3/jun-cc-pVTZ RRHO""", + longDesc = +""" +Calculated with Gaussian 16 using M062X with D3 dispersion and jun-cc-pVTZ basis set +barrier = 172.557 kJ/mol + +Coordinates (Angstoms): +Cl 1.313433 1.344391 -3.7e-05 +O 0.357911 -1.039749 -5.4e-05 +O -1.521672 0.320159 1.5e-05 +C -0.472016 -0.126447 -1.9e-05 +H 1.247534 -0.324145 -6.5e-05 +""", +) + +entry( + index = 43, + label = "HF + CO2 <=> CHFO2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0156067,'cm^3/(mol*s)'), n=4.28272, Ea=(163.976,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.45163, dn = +|- 0.117815, dEa = +|- 0.641147 kJ/mol"""), + rank = 7, + shortDesc = """M062X-D3/jun-cc-pVTZ RRHO""", + longDesc = +""" +Calculated with Gaussian 16 using M062X with D3 dispersion and jun-cc-pVTZ basis set +barrier = 189.611 kJ/mol + +Coordinates (Angstoms): +F -1.69809 -0.409819 -0.087811 +O 0.29972 -1.108554 -0.250426 +O 0.19884 1.192482 0.051816 +C -0.026228 0.077866 -0.084593 +H -0.836613 -1.312895 -0.235845 +""", +) + From 7bc83f045ccc6df5ba45bf897d4d1f387ca9e420 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Thu, 18 Nov 2021 23:12:00 -0500 Subject: [PATCH 02/17] regenerated `XY_Addition_MultipleBond` tree Tree gen was semi-automated. The top of the tree was handmade, and extensions were created using the auto tree gen script --- .../XY_Addition_MultipleBond/groups.py | 678 +++++++++++----- .../XY_Addition_MultipleBond/rules.py | 741 ++++++++++++------ 2 files changed, 966 insertions(+), 453 deletions(-) diff --git a/input/kinetics/families/XY_Addition_MultipleBond/groups.py b/input/kinetics/families/XY_Addition_MultipleBond/groups.py index 378a989d3e..65028f15c9 100644 --- a/input/kinetics/families/XY_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/XY_Addition_MultipleBond/groups.py @@ -40,10 +40,10 @@ entry( index = 1, - label = "Root_1Br1sCl1sF1sH->Cl1s", + label = "YY", group = """ -1 *3 Cl1s u0 {2,S} +1 *3 [F1s,Cl1s,Br1s] u0 {2,S} 2 *4 [F1s,Cl1s,Br1s] u0 {1,S} 3 *1 [Cd,Cdd,Ct,CO,O2d] u0 {4,[D,T]} 4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} @@ -53,7 +53,7 @@ entry( index = 2, - label = "Root_N-1Br1sCl1sF1sH->Cl1s", + label = "HY", group = """ 1 *3 H u0 {2,S} @@ -66,7 +66,7 @@ entry( index = 3, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s", + label = "HF", group = """ 1 *3 H u0 {2,S} @@ -79,150 +79,153 @@ entry( index = 4, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R", + label = "HF_Ext-3COCdCddCtO2d-R", group = """ 1 *3 H u0 {2,S} 2 *4 F1s u0 {1,S} -3 *1 [Cd,Cdd,Ct,CO,O2d] u0 {4,[D,T]} -4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} {5,[S,D,T,B,Q]} -5 R!H ux {4,[S,D,T,B,Q]} +3 *1 [Cd,Cdd,Ct,CO,O2d] u0 {4,[D,T]} {5,[S,D,T,B,Q]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} +5 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 5, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Ct", + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", group = """ -1 *3 H u0 r0 {2,S} -2 *4 F1s u0 r0 {1,S} -3 *1 Ct u0 r0 {4,[D,T]} -4 *2 [Cd,Cdd,Ct,CO,O2d] u0 r0 {3,[D,T]} {5,S} -5 R!H u0 r0 {4,S} +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 Cd u0 {4,[D,T]} {5,[S,D,T,B,Q]} +4 *2 Cd u0 {3,[D,T]} {6,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 6, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct", + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F", group = """ -1 *3 H u0 {2,S} -2 *4 F1s u0 {1,S} -3 *1 [O2d,Cd] u0 {4,[D,T]} -4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} {5,[S,D,T,B,Q]} -5 R!H ux {4,[S,D,T,B,Q]} +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 Cd u0 {4,[D,T]} {5,[S,D,T,B,Q]} +4 *2 Cd u0 {3,[D,T]} {6,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +6 F ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 7, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R", + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R", group = """ -1 *3 H u0 {2,S} -2 *4 F1s u0 {1,S} -3 *1 [O2d,Cd] u0 {4,[D,T]} -4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -5 R!H ux {4,[S,D,T,B,Q]} -6 R!H ux {4,[S,D,T,B,Q]} +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 Cd u0 {4,D} {5,[S,D,T,B,Q]} +4 *2 Cd u0 {3,D} {6,S} {7,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 F u0 {4,S} +7 F u0 {4,S} """, kinetics = None, ) entry( index = 8, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_Ext-3CdO2d-R", + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R", group = """ -1 *3 H u0 {2,S} -2 *4 F1s u0 {1,S} -3 *1 Cd u0 {4,D} {7,[S,D,T,B,Q]} -4 *2 Cd u0 {3,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -5 R!H ux {4,[S,D,T,B,Q]} -6 R!H ux {4,[S,D,T,B,Q]} -7 R!H ux {3,[S,D,T,B,Q]} +1 *3 H u0 r0 {2,S} +2 *4 F1s u0 r0 {1,S} +3 *1 Cd u0 r0 {4,D} {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +4 *2 Cd u0 r0 {3,D} {6,S} {7,S} +5 R!H ux {3,[S,D,T,B,Q]} +6 F u0 r0 {4,S} +7 F u0 r0 {4,S} +8 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 9, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_Ext-3CdO2d-R_Ext-3CdO2d-R", + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R", group = """ 1 *3 H u0 {2,S} 2 *4 F1s u0 {1,S} -3 *1 Cd u0 {4,D} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -4 *2 Cd u0 {3,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -5 R!H ux {4,[S,D,T,B,Q]} -6 R!H ux {4,[S,D,T,B,Q]} +3 *1 Cd u0 {4,[D,T]} {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 *2 Cd u0 {3,[D,T]} {6,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +6 F ux {4,[S,D,T,B,Q]} 7 R!H ux {3,[S,D,T,B,Q]} -8 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 10, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3CdO2d->O2d", + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F", group = """ -1 *3 H u0 {2,S} -2 *4 F1s u0 {1,S} -3 *1 O2d u0 {4,[D,T]} -4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -5 R!H ux {4,[S,D,T,B,Q]} -6 R!H ux {4,[S,D,T,B,Q]} +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 Cd u0 {4,[D,T]} {5,[S,D,T,B,Q]} +4 *2 Cd u0 {3,[D,T]} {6,[S,D,T,B,Q]} +5 R!H ux {3,[S,D,T,B,Q]} +6 Br ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 11, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3CdO2d->O2d", + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C", group = """ -1 *3 H u0 {2,S} -2 *4 F1s u0 {1,S} -3 *1 Cd u0 {4,[D,T]} -4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -5 R!H ux {4,[S,D,T,B,Q]} -6 R!H ux {4,[S,D,T,B,Q]} +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 Cd u0 {4,[D,T]} {5,S} +4 *2 Cd u0 {3,[D,T]} {6,[S,D,T,B,Q]} +5 C u0 r0 {3,S} +6 Br ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 12, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3CdO2d-R", + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C", group = """ 1 *3 H u0 {2,S} 2 *4 F1s u0 {1,S} -3 *1 Cd u0 {4,D} {6,[S,D,T,B,Q]} -4 *2 Cd u0 {3,D} {5,S} -5 F u0 {4,S} -6 R!H ux {3,[S,D,T,B,Q]} +3 *1 Cd u0 {4,D} {5,[S,D,T,B,Q]} +4 *2 Cd u0 {3,D} {6,S} +5 F ux {3,[S,D,T,B,Q]} +6 Br u0 {4,S} """, kinetics = None, ) entry( index = 13, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3CdO2d-R_Ext-3CdO2d-R", + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R", group = """ 1 *3 H u0 r0 {2,S} 2 *4 F1s u0 r0 {1,S} -3 *1 Cd u0 r0 {4,D} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -4 *2 Cd u0 r0 {3,D} {5,S} -5 F u0 r0 {4,S} -6 R!H ux {3,[S,D,T,B,Q]} +3 *1 Cd u0 r0 {4,D} {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +4 *2 Cd u0 r0 {3,D} {6,S} +5 F ux {3,[S,D,T,B,Q]} +6 Br u0 r0 {4,S} 7 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, @@ -230,69 +233,68 @@ entry( index = 14, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R", + label = "HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd", group = """ -1 *3 H u0 {2,S} -2 *4 F1s u0 {1,S} -3 *1 [Cd,Cdd,Ct,CO,O2d] u0 {4,[D,T]} {5,[S,D,T,B,Q]} -4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} -5 R!H ux {3,[S,D,T,B,Q]} +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 Cd u0 {4,D} {5,[S,D,T,B,Q]} +4 *2 Cd u0 {3,D} +5 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 15, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Ct", + label = "HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R", group = """ -1 *3 H u0 r0 {2,S} -2 *4 F1s u0 r0 {1,S} -3 *1 Ct u0 r0 {4,[D,T]} {5,S} -4 *2 [Cd,Cdd,Ct,CO,O2d] u0 r0 {3,[D,T]} -5 R!H u0 r0 {3,S} +1 *3 H u0 r0 {2,S} +2 *4 F1s u0 r0 {1,S} +3 *1 Cd u0 r0 {4,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 *2 Cd u0 r0 {3,D} +5 R!H ux {3,[S,D,T,B,Q]} +6 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 16, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct", + label = "HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd", group = """ -1 *3 H u0 {2,S} -2 *4 F1s u0 {1,S} -3 *1 Cd u0 {4,D} {5,[S,D,T,B,Q]} -4 *2 Cd u0 {3,D} -5 R!H ux {3,[S,D,T,B,Q]} +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 Ct u0 {4,[D,T]} {5,[S,D,T,B,Q]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} +5 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 17, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3Cd-R", + label = "HF_3COCdCddCtO2d->Ct", group = """ -1 *3 H u0 {2,S} -2 *4 F1s u0 {1,S} -3 *1 Cd u0 {4,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -4 *2 Cd u0 {3,D} -5 R!H ux {3,[S,D,T,B,Q]} -6 R!H ux {3,[S,D,T,B,Q]} +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 Ct u0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} """, kinetics = None, ) entry( index = 18, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s", + label = "HF_N-3COCdCddCtO2d->Ct", group = """ 1 *3 H u0 {2,S} -2 *4 [Cl1s,Br1s] u0 {1,S} -3 *1 [Cd,Cdd,Ct,CO,O2d] u0 {4,[D,T]} +2 *4 F1s u0 {1,S} +3 *1 [Cd,O2d] u0 {4,[D,T]} 4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} """, kinetics = None, @@ -300,102 +302,129 @@ entry( index = 19, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct", + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd", group = """ -1 *3 H u0 {2,S} -2 *4 [Cl1s,Br1s] u0 {1,S} -3 *1 Ct u0 {4,[D,T]} -4 *2 Ct u0 {3,[D,T]} +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 Cd u0 {4,[D,T]} +4 *2 Cd u0 {3,[D,T]} """, kinetics = None, ) entry( index = 20, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s", + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R", group = """ -1 *3 H u0 {2,S} -2 *4 Cl1s u0 {1,S} -3 *1 Ct u0 {4,[D,T]} -4 *2 Ct u0 {3,[D,T]} +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 Cd u0 {4,[D,T]} +4 *2 Cd u0 {3,[D,T]} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 21, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R", + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F", group = """ -1 *3 H u0 {2,S} -2 *4 Cl1s u0 {1,S} -3 *1 Ct u0 {4,T} -4 *2 Ct u0 {3,T} {5,S} -5 Cl u0 {4,S} +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 Cd u0 {4,[D,T]} +4 *2 Cd u0 {3,[D,T]} {5,[S,D,T,B,Q]} +5 F ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 22, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_Ext-3Ct-R", + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R", group = """ -1 *3 H u0 r0 {2,S} -2 *4 Cl1s u0 r0 {1,S} -3 *1 Ct u0 r0 {4,T} {6,[S,D,T,B,Q]} -4 *2 Ct u0 r0 {3,T} {5,S} -5 Cl u0 r0 {4,S} -6 R!H ux {3,[S,D,T,B,Q]} +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 Cd u0 {4,[D,T]} +4 *2 Cd u0 {3,[D,T]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 F ux {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 23, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3Ct-R", + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F", group = """ -1 *3 H u0 {2,S} -2 *4 Cl1s u0 {1,S} -3 *1 Ct u0 {4,[D,T]} {5,[S,D,T,B,Q]} -4 *2 Ct u0 {3,[D,T]} -5 R!H ux {3,[S,D,T,B,Q]} +1 *3 H u0 r0 {2,S} +2 *4 F1s u0 r0 {1,S} +3 *1 Cd u0 r0 {4,D} +4 *2 Cd u0 r0 {3,D} {5,S} +5 [O,C,Si,S,N,P,I,Br,Cl] u0 r0 {4,S} """, kinetics = None, ) entry( index = 24, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s", + label = "HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd", group = """ -1 *3 H u0 r0 {2,S} -2 *4 Br1s u0 r0 {1,S} -3 *1 Ct u0 r0 {4,T} -4 *2 Ct u0 r0 {3,T} +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 O2d u0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} """, kinetics = None, ) entry( index = 25, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct", + label = "HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd", group = """ -1 *3 H u0 {2,S} -2 *4 [Cl1s,Br1s] u0 {1,S} -3 *1 Cd u0 {4,[D,T]} -4 *2 Cd u0 {3,[D,T]} +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 O2d u0 {4,[D,T]} +4 *2 Cdd u0 {3,[D,T]} """, kinetics = None, ) entry( index = 26, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s", + label = "HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd", + group = +""" +1 *3 H u0 {2,S} +2 *4 F1s u0 {1,S} +3 *1 O2d u0 {4,[D,T]} +4 *2 [Cd,CO] u0 {3,[D,T]} +""", + kinetics = None, +) + +entry( + index = 27, + label = "HCl", + group = +""" +1 *3 H u0 {2,S} +2 *4 Cl1s u0 {1,S} +3 *1 [Cd,Cdd,Ct,CO,O2d] u0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} +""", + kinetics = None, +) + +entry( + index = 28, + label = "HCl_3COCdCddCtO2d->Cd", group = """ 1 *3 H u0 {2,S} @@ -407,8 +436,8 @@ ) entry( - index = 27, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R", + index = 29, + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R", group = """ 1 *3 H u0 {2,S} @@ -421,8 +450,8 @@ ) entry( - index = 28, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl", + index = 30, + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl", group = """ 1 *3 H u0 {2,S} @@ -435,14 +464,14 @@ ) entry( - index = 29, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R", + index = 31, + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R", group = """ 1 *3 H u0 {2,S} 2 *4 Cl1s u0 {1,S} -3 *1 Cd u0 {4,[D,T]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -4 *2 Cd u0 {3,[D,T]} +3 *1 Cd u0 {4,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 *2 Cd u0 {3,D} 5 Cl ux {3,[S,D,T,B,Q]} 6 Cl ux {3,[S,D,T,B,Q]} """, @@ -450,14 +479,14 @@ ) entry( - index = 30, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R_Ext-4COCdCddCtO2d-R", + index = 32, + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R", group = """ 1 *3 H u0 {2,S} 2 *4 Cl1s u0 {1,S} -3 *1 Cd u0 {4,[D,T]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -4 *2 Cd u0 {3,[D,T]} {7,[S,D,T,B,Q]} +3 *1 Cd u0 {4,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 *2 Cd u0 {3,D} {7,[S,D,T,B,Q]} 5 Cl ux {3,[S,D,T,B,Q]} 6 Cl ux {3,[S,D,T,B,Q]} 7 R!H ux {4,[S,D,T,B,Q]} @@ -466,14 +495,14 @@ ) entry( - index = 31, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", + index = 33, + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", group = """ 1 *3 H u0 {2,S} 2 *4 Cl1s u0 {1,S} -3 *1 Cd u0 {4,[D,T]} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -4 *2 Cd u0 {3,[D,T]} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +3 *1 Cd u0 {4,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 *2 Cd u0 {3,D} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} 5 Cl ux {3,[S,D,T,B,Q]} 6 Cl ux {3,[S,D,T,B,Q]} 7 R!H ux {4,[S,D,T,B,Q]} @@ -483,8 +512,8 @@ ) entry( - index = 32, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-4COCdCddCtO2d-R", + index = 34, + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R", group = """ 1 *3 H u0 {2,S} @@ -498,22 +527,22 @@ ) entry( - index = 33, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_N-5R!H->Cl", + index = 35, + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl", group = """ 1 *3 H u0 r0 {2,S} 2 *4 Cl1s u0 r0 {1,S} -3 *1 Cd u0 r0 {4,D} {5,S} -4 *2 Cd u0 r0 {3,D} -5 [N,P,F,I,Br,O,C,Si,S] u0 r0 {3,S} +3 *1 Cd u0 r0 {4,[D,T]} {5,S} +4 *2 Cd u0 r0 {3,[D,T]} +5 [O,C,Si,S,N,P,F,I,Br] u0 r0 {3,S} """, kinetics = None, ) entry( - index = 34, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R", + index = 36, + label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R", group = """ 1 *3 H u0 {2,S} @@ -526,8 +555,8 @@ ) entry( - index = 35, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", + index = 37, + label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", group = """ 1 *3 H u0 r0 {2,S} @@ -541,8 +570,8 @@ ) entry( - index = 36, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_5R!H->C", + index = 38, + label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C", group = """ 1 *3 H u0 {2,S} @@ -555,8 +584,8 @@ ) entry( - index = 37, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_N-5R!H->C", + index = 39, + label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C", group = """ 1 *3 H u0 {2,S} @@ -569,21 +598,131 @@ ) entry( - index = 38, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s", + index = 40, + label = "HCl_N-3COCdCddCtO2d->Cd", + group = +""" +1 *3 H u0 {2,S} +2 *4 Cl1s u0 {1,S} +3 *1 [Ct,Cdd,CO,O2d] u0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} +""", + kinetics = None, +) + +entry( + index = 41, + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R", group = """ 1 *3 H u0 {2,S} -2 *4 Br1s u0 {1,S} -3 *1 Cd u0 {4,[D,T]} -4 *2 Cd u0 {3,[D,T]} +2 *4 Cl1s u0 {1,S} +3 *1 Ct u0 {4,T} {5,S} +4 *2 Ct u0 {3,T} +5 Cl u0 {3,S} """, kinetics = None, ) entry( - index = 39, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s_Ext-3CdO2d-R", + index = 42, + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R", + group = +""" +1 *3 H u0 r0 {2,S} +2 *4 Cl1s u0 r0 {1,S} +3 *1 Ct u0 r0 {4,T} {5,S} +4 *2 Ct u0 r0 {3,T} {6,[S,D,T,B,Q]} +5 Cl u0 r0 {3,S} +6 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 43, + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R", + group = +""" +1 *3 H u0 {2,S} +2 *4 Cl1s u0 {1,S} +3 *1 [Ct,Cdd,CO,O2d] u0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 44, + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct", + group = +""" +1 *3 H u0 r0 {2,S} +2 *4 Cl1s u0 r0 {1,S} +3 *1 Ct u0 r0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 r0 {3,[D,T]} {5,[S,D,T,B,Q]} +5 R!H u0 r0 {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 45, + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct", + group = +""" +1 *3 H u0 r0 {2,S} +2 *4 Cl1s u0 r0 {1,S} +3 *1 O2d u0 r0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 r0 {3,[D,T]} {5,[S,D,T,B,Q]} +5 R!H u0 r0 {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 46, + label = "HBr", + group = +""" +1 *3 H u0 {2,S} +2 *4 Br1s u0 {1,S} +3 *1 [Cd,Cdd,Ct,CO,O2d] u0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} +""", + kinetics = None, +) + +entry( + index = 47, + label = "HBr_3COCdCddCtO2d->Ct", + group = +""" +1 *3 H u0 r0 {2,S} +2 *4 Br1s u0 r0 {1,S} +3 *1 Ct u0 r0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 r0 {3,[D,T]} +""", + kinetics = None, +) + +entry( + index = 48, + label = "HBr_N-3COCdCddCtO2d->Ct", + group = +""" +1 *3 H u0 {2,S} +2 *4 Br1s u0 {1,S} +3 *1 [Cd,Cdd,CO,O2d] u0 {4,[D,T]} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,[D,T]} +""", + kinetics = None, +) + +entry( + index = 49, + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R", group = """ 1 *3 H u0 {2,S} @@ -595,48 +734,167 @@ kinetics = None, ) +entry( + index = 50, + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C", + group = +""" +1 *3 H u0 r0 {2,S} +2 *4 Br1s u0 r0 {1,S} +3 *1 Cd u0 r0 {4,[D,T]} {5,S} +4 *2 Cd u0 r0 {3,[D,T]} +5 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 51, + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C", + group = +""" +1 *3 H u0 {2,S} +2 *4 Br1s u0 {1,S} +3 *1 Cd u0 {4,D} {5,[S,D,T,B,Q]} +4 *2 Cd u0 {3,D} +5 F ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 52, + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R", + group = +""" +1 *3 H u0 {2,S} +2 *4 Br1s u0 {1,S} +3 *1 Cd u0 {4,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 *2 Cd u0 {3,D} +5 F ux {3,[S,D,T,B,Q]} +6 F ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 53, + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", + group = +""" +1 *3 H u0 {2,S} +2 *4 Br1s u0 {1,S} +3 *1 Cd u0 {4,D} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +4 *2 Cd u0 {3,D} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +5 F ux {3,[S,D,T,B,Q]} +6 F ux {3,[S,D,T,B,Q]} +7 R!H ux {4,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 54, + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R", + group = +""" +1 *3 H u0 {2,S} +2 *4 Br1s u0 {1,S} +3 *1 [Cd,Cdd,CO,O2d] u0 {4,D} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 {3,D} {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 55, + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd", + group = +""" +1 *3 H u0 r0 {2,S} +2 *4 Br1s u0 r0 {1,S} +3 *1 Cd u0 r0 {4,D} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 r0 {3,D} {5,[S,D,T,B,Q]} +5 R!H u0 r0 {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 56, + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd", + group = +""" +1 *3 H u0 r0 {2,S} +2 *4 Br1s u0 r0 {1,S} +3 *1 O2d u0 r0 {4,D} +4 *2 [Cd,Cdd,Ct,CO,O2d] u0 r0 {3,D} {5,[S,D,T,B,Q]} +5 R!H u0 r0 {4,[S,D,T,B,Q]} +""", + kinetics = None, +) + tree( """ L1: Root - L2: Root_1Br1sCl1sF1sH->Cl1s - L2: Root_N-1Br1sCl1sF1sH->Cl1s - L3: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s - L4: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R - L5: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Ct - L5: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct - L6: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R - L7: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_Ext-3CdO2d-R - L8: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_Ext-3CdO2d-R_Ext-3CdO2d-R - L7: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3CdO2d->O2d - L7: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3CdO2d->O2d - L6: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3CdO2d-R - L7: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3CdO2d-R_Ext-3CdO2d-R - L4: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R - L5: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Ct - L5: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct - L6: Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3Cd-R - L3: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s - L4: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct - L5: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s - L6: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R - L7: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_Ext-3Ct-R - L6: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3Ct-R - L5: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s - L4: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct - L5: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s - L6: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R - L7: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl - L8: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R - L9: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R_Ext-4COCdCddCtO2d-R - L10: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R - L8: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-4COCdCddCtO2d-R - L7: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_N-5R!H->Cl - L6: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R - L7: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R - L7: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_5R!H->C - L7: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_N-5R!H->C - L5: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s - L6: Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s_Ext-3CdO2d-R + L2: YY + L2: HY + L3: HF + L4: HF_Ext-3COCdCddCtO2d-R + L5: HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + L6: HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F + L7: HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R + L8: HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R + L7: HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R + L6: HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F + L7: HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C + L7: HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C + L8: HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R + L5: HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd + L6: HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R + L5: HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd + L4: HF_3COCdCddCtO2d->Ct + L4: HF_N-3COCdCddCtO2d->Ct + L5: HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd + L6: HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R + L7: HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F + L8: HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R + L7: HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F + L5: HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd + L6: HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd + L6: HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd + L3: HCl + L4: HCl_3COCdCddCtO2d->Cd + L5: HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R + L6: HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl + L7: HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R + L8: HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R + L9: HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + L7: HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R + L6: HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl + L5: HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R + L6: HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + L6: HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C + L6: HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C + L4: HCl_N-3COCdCddCtO2d->Cd + L5: HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R + L6: HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R + L5: HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R + L6: HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct + L6: HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct + L3: HBr + L4: HBr_3COCdCddCtO2d->Ct + L4: HBr_N-3COCdCddCtO2d->Ct + L5: HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R + L6: HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C + L6: HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C + L7: HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R + L8: HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + L5: HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R + L6: HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd + L6: HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd """ ) diff --git a/input/kinetics/families/XY_Addition_MultipleBond/rules.py b/input/kinetics/families/XY_Addition_MultipleBond/rules.py index 584a84bc4b..f24669ab0e 100644 --- a/input/kinetics/families/XY_Addition_MultipleBond/rules.py +++ b/input/kinetics/families/XY_Addition_MultipleBond/rules.py @@ -9,599 +9,854 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(18.531,'m^3/(mol*s)'), n=1.32297, w0=(756348,'J/mol'), E0=(210473,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05578922274092243, var=4.422146091546833, Tref=1000.0, N=33, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 33 training reactions at node Root - Total Standard Deviation in ln(k): 4.355911149190311"""), + kinetics = ArrheniusBM(A=(247.077,'m^3/(mol*s)'), n=1.0272, w0=(763580,'J/mol'), E0=(219149,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0004274223418148638, var=12.722272212372781, Tref=1000.0, N=44, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 44 training reactions at node Root + Total Standard Deviation in ln(k): 7.1516220072194905"""), rank = 11, - shortDesc = """BM rule fitted to 33 training reactions at node Root -Total Standard Deviation in ln(k): 4.355911149190311""", + shortDesc = """BM rule fitted to 44 training reactions at node Root +Total Standard Deviation in ln(k): 7.1516220072194905""", longDesc = """ -BM rule fitted to 33 training reactions at node Root -Total Standard Deviation in ln(k): 4.355911149190311 +BM rule fitted to 44 training reactions at node Root +Total Standard Deviation in ln(k): 7.1516220072194905 """, ) entry( index = 2, - label = "Root_1Br1sCl1sF1sH->Cl1s", - kinetics = ArrheniusBM(A=(5.93272e-05,'m^3/(mol*s)'), n=2.63647, w0=(575000,'J/mol'), E0=(140198,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1Br1sCl1sF1sH->Cl1s',), comment="""BM rule fitted to 1 training reactions at node Root_1Br1sCl1sF1sH->Cl1s + label = "YY", + kinetics = ArrheniusBM(A=(5.93272e-05,'m^3/(mol*s)'), n=2.63647, w0=(575000,'J/mol'), E0=(140198,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""BM rule fitted to 1 training reactions at node YY Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1Br1sCl1sF1sH->Cl1s + shortDesc = """BM rule fitted to 1 training reactions at node YY Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1Br1sCl1sF1sH->Cl1s +BM rule fitted to 1 training reactions at node YY Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 3, - label = "Root_N-1Br1sCl1sF1sH->Cl1s", - kinetics = ArrheniusBM(A=(2.10315,'m^3/(mol*s)'), n=1.61376, w0=(762016,'J/mol'), E0=(211241,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0789142276630321, var=3.378165150564068, Tref=1000.0, N=32, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s',), comment="""BM rule fitted to 32 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s - Total Standard Deviation in ln(k): 3.8829370247759964"""), + label = "HY", + kinetics = ArrheniusBM(A=(128.536,'m^3/(mol*s)'), n=1.11556, w0=(767965,'J/mol'), E0=(220440,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.013833068990515033, var=12.168128856577649, Tref=1000.0, N=43, data_mean=0.0, correlation='HY',), comment="""BM rule fitted to 43 training reactions at node HY + Total Standard Deviation in ln(k): 7.02784278161077"""), rank = 11, - shortDesc = """BM rule fitted to 32 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s -Total Standard Deviation in ln(k): 3.8829370247759964""", + shortDesc = """BM rule fitted to 43 training reactions at node HY +Total Standard Deviation in ln(k): 7.02784278161077""", longDesc = """ -BM rule fitted to 32 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s -Total Standard Deviation in ln(k): 3.8829370247759964 +BM rule fitted to 43 training reactions at node HY +Total Standard Deviation in ln(k): 7.02784278161077 """, ) entry( index = 4, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s", - kinetics = ArrheniusBM(A=(59029.4,'m^3/(mol*s)'), n=0.288781, w0=(866292,'J/mol'), E0=(240067,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.009670056152757593, var=11.544460769953993, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 12 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s - Total Standard Deviation in ln(k): 6.835813163783375"""), + label = "HF", + kinetics = ArrheniusBM(A=(0.158098,'m^3/(mol*s)'), n=2.01821, w0=(870853,'J/mol'), E0=(254279,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1442917023547015, var=22.7949768521676, Tref=1000.0, N=17, data_mean=0.0, correlation='HF',), comment="""BM rule fitted to 17 training reactions at node HF + Total Standard Deviation in ln(k): 9.933966228188362"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s -Total Standard Deviation in ln(k): 6.835813163783375""", + shortDesc = """BM rule fitted to 17 training reactions at node HF +Total Standard Deviation in ln(k): 9.933966228188362""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s -Total Standard Deviation in ln(k): 6.835813163783375 +BM rule fitted to 17 training reactions at node HF +Total Standard Deviation in ln(k): 9.933966228188362 """, ) entry( index = 5, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s", - kinetics = ArrheniusBM(A=(1.74868,'m^3/(mol*s)'), n=1.63746, w0=(699450,'J/mol'), E0=(210999,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07982101879078687, var=3.3410847943152633, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 20 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s - Total Standard Deviation in ln(k): 3.864937299850754"""), + label = "HCl", + kinetics = ArrheniusBM(A=(4381.22,'m^3/(mol*s)'), n=0.635957, w0=(714278,'J/mol'), E0=(213925,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.008636259553422284, var=2.9794354489891894, Tref=1000.0, N=18, data_mean=0.0, correlation='HCl',), comment="""BM rule fitted to 18 training reactions at node HCl + Total Standard Deviation in ln(k): 3.4820806304431966"""), rank = 11, - shortDesc = """BM rule fitted to 20 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s -Total Standard Deviation in ln(k): 3.864937299850754""", + shortDesc = """BM rule fitted to 18 training reactions at node HCl +Total Standard Deviation in ln(k): 3.4820806304431966""", longDesc = """ -BM rule fitted to 20 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s -Total Standard Deviation in ln(k): 3.864937299850754 +BM rule fitted to 18 training reactions at node HCl +Total Standard Deviation in ln(k): 3.4820806304431966 """, ) entry( index = 6, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(1.77089,'m^3/(mol*s)'), n=1.62248, w0=(871625,'J/mol'), E0=(221465,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05571320516261351, var=11.313190983790786, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R - Total Standard Deviation in ln(k): 6.882926863784101"""), + label = "HBr", + kinetics = ArrheniusBM(A=(1.00271e-07,'m^3/(mol*s)'), n=3.78598, w0=(670125,'J/mol'), E0=(197782,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.301177653173562, var=23.099811026665936, Tref=1000.0, N=8, data_mean=0.0, correlation='HBr',), comment="""BM rule fitted to 8 training reactions at node HBr + Total Standard Deviation in ln(k): 12.904500993454715"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 6.882926863784101""", + shortDesc = """BM rule fitted to 8 training reactions at node HBr +Total Standard Deviation in ln(k): 12.904500993454715""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 6.882926863784101 +BM rule fitted to 8 training reactions at node HBr +Total Standard Deviation in ln(k): 12.904500993454715 """, ) entry( index = 7, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(1.84221e+08,'m^3/(mol*s)'), n=-0.741075, w0=(854667,'J/mol'), E0=(275401,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07092136257417955, var=4.263901037659594, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R - Total Standard Deviation in ln(k): 4.317815056244463"""), + label = "HF_Ext-3COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(0.165834,'m^3/(mol*s)'), n=2.03144, w0=(857350,'J/mol'), E0=(265963,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.009904598100702992, var=19.820965103745564, Tref=1000.0, N=10, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 10 training reactions at node HF_Ext-3COCdCddCtO2d-R + Total Standard Deviation in ln(k): 8.950115335663156"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R -Total Standard Deviation in ln(k): 4.317815056244463""", + shortDesc = """BM rule fitted to 10 training reactions at node HF_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 8.950115335663156""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R -Total Standard Deviation in ln(k): 4.317815056244463 +BM rule fitted to 10 training reactions at node HF_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 8.950115335663156 """, ) entry( index = 8, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct", - kinetics = ArrheniusBM(A=(3234.02,'m^3/(mol*s)'), n=0.841082, w0=(690500,'J/mol'), E0=(231106,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08953372930780412, var=8.7042697151113, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 6 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct - Total Standard Deviation in ln(k): 6.13952889033091"""), + label = "HF_3COCdCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(1.56721e+32,'m^3/(mol*s)'), n=-7.40875, w0=(847000,'J/mol'), E0=(355628,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node HF_3COCdCddCtO2d->Ct + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 6.13952889033091""", + shortDesc = """BM rule fitted to 1 training reactions at node HF_3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 6.13952889033091 +BM rule fitted to 1 training reactions at node HF_3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 9, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct", - kinetics = ArrheniusBM(A=(3.873,'m^3/(mol*s)'), n=1.45743, w0=(703286,'J/mol'), E0=(205682,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.044056942611570095, var=2.2630917047093937, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 14 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct - Total Standard Deviation in ln(k): 3.1265342294230076"""), + label = "HF_N-3COCdCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(0.0403022,'m^3/(mol*s)'), n=2.1385, w0=(897333,'J/mol'), E0=(222764,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=7.327984587034131, var=218.62407586677293, Tref=1000.0, N=6, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 6 training reactions at node HF_N-3COCdCddCtO2d->Ct + Total Standard Deviation in ln(k): 48.05391781888977"""), rank = 11, - shortDesc = """BM rule fitted to 14 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 3.1265342294230076""", + shortDesc = """BM rule fitted to 6 training reactions at node HF_N-3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 48.05391781888977""", longDesc = """ -BM rule fitted to 14 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 3.1265342294230076 +BM rule fitted to 6 training reactions at node HF_N-3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 48.05391781888977 """, ) entry( index = 10, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Ct", - kinetics = ArrheniusBM(A=(1.56721e+32,'m^3/(mol*s)'), n=-7.40875, w0=(847000,'J/mol'), E0=(355628,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Ct - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HCl_3COCdCddCtO2d->Cd", + kinetics = ArrheniusBM(A=(1435.14,'m^3/(mol*s)'), n=0.679021, w0=(711000,'J/mol'), E0=(209355,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.01702258866269468, var=2.370517720324283, Tref=1000.0, N=12, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd',), comment="""BM rule fitted to 12 training reactions at node HCl_3COCdCddCtO2d->Cd + Total Standard Deviation in ln(k): 3.1293578192068905"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 12 training reactions at node HCl_3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 3.1293578192068905""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 12 training reactions at node HCl_3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 3.1293578192068905 """, ) entry( index = 11, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct", - kinetics = ArrheniusBM(A=(1.35339e-05,'m^3/(mol*s)'), n=3.0724, w0=(875143,'J/mol'), E0=(200812,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08039416804036821, var=7.687635206276118, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 7 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct - Total Standard Deviation in ln(k): 5.760441167260633"""), + label = "HCl_N-3COCdCddCtO2d->Cd", + kinetics = ArrheniusBM(A=(170.285,'m^3/(mol*s)'), n=1.26128, w0=(720833,'J/mol'), E0=(218262,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.041735562822434034, var=5.376647654180947, Tref=1000.0, N=6, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd',), comment="""BM rule fitted to 6 training reactions at node HCl_N-3COCdCddCtO2d->Cd + Total Standard Deviation in ln(k): 4.75336260871227"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 5.760441167260633""", + shortDesc = """BM rule fitted to 6 training reactions at node HCl_N-3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 4.75336260871227""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 5.760441167260633 +BM rule fitted to 6 training reactions at node HCl_N-3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 4.75336260871227 """, ) entry( index = 12, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Ct", - kinetics = ArrheniusBM(A=(1.64483e+40,'m^3/(mol*s)'), n=-10.004, w0=(847000,'J/mol'), E0=(368699,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Ct + label = "HBr_3COCdCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(2e+06,'m^3/(mol*s)'), n=0, w0=(645500,'J/mol'), E0=(275727,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node HBr_3COCdCddCtO2d->Ct Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Ct + shortDesc = """BM rule fitted to 1 training reactions at node HBr_3COCdCddCtO2d->Ct Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Ct +BM rule fitted to 1 training reactions at node HBr_3COCdCddCtO2d->Ct Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 13, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct", - kinetics = ArrheniusBM(A=(0.155486,'m^3/(mol*s)'), n=1.84406, w0=(858500,'J/mol'), E0=(243042,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0002592053915720451, var=0.023805321282912618, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct - Total Standard Deviation in ln(k): 0.30996130688542933"""), + label = "HBr_N-3COCdCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(1.16672e-05,'m^3/(mol*s)'), n=3.2052, w0=(673643,'J/mol'), E0=(194613,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.05501937785949342, var=23.39179645315067, Tref=1000.0, N=7, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 7 training reactions at node HBr_N-3COCdCddCtO2d->Ct + Total Standard Deviation in ln(k): 9.834154150812303"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 0.30996130688542933""", + shortDesc = """BM rule fitted to 7 training reactions at node HBr_N-3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 9.834154150812303""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 0.30996130688542933 +BM rule fitted to 7 training reactions at node HBr_N-3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 9.834154150812303 """, ) entry( index = 14, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s", - kinetics = ArrheniusBM(A=(4402.23,'m^3/(mol*s)'), n=0.832427, w0=(699500,'J/mol'), E0=(224340,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.007734243753195459, var=0.9741359578645888, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s',), comment="""BM rule fitted to 5 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s - Total Standard Deviation in ln(k): 1.9980727377529526"""), + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(0.145694,'m^3/(mol*s)'), n=2.04868, w0=(858500,'J/mol'), E0=(265899,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.00906637076369402, var=20.10777890494391, Tref=1000.0, N=7, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 7 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 9.01235234161528"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s -Total Standard Deviation in ln(k): 1.9980727377529526""", + shortDesc = """BM rule fitted to 7 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 9.01235234161528""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s -Total Standard Deviation in ln(k): 1.9980727377529526 +BM rule fitted to 7 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 9.01235234161528 """, ) entry( index = 15, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s", - kinetics = ArrheniusBM(A=(2e+06,'m^3/(mol*s)'), n=0, w0=(645500,'J/mol'), E0=(275727,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd", + kinetics = ArrheniusBM(A=(0.430132,'m^3/(mol*s)'), n=1.71044, w0=(858500,'J/mol'), E0=(243799,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0002592053915667386, var=0.023805321282881098, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd',), comment="""BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd + Total Standard Deviation in ln(k): 0.3099613068852112"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 0.3099613068852112""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 0.3099613068852112 """, ) entry( index = 16, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s", - kinetics = ArrheniusBM(A=(103.798,'m^3/(mol*s)'), n=1.02893, w0=(711000,'J/mol'), E0=(207162,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0265270309925669, var=2.1852915220856866, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s',), comment="""BM rule fitted to 12 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s - Total Standard Deviation in ln(k): 3.030196880314295"""), + label = "HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd", + kinetics = ArrheniusBM(A=(1.64483e+40,'m^3/(mol*s)'), n=-10.004, w0=(847000,'J/mol'), E0=(368699,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s -Total Standard Deviation in ln(k): 3.030196880314295""", + shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s -Total Standard Deviation in ln(k): 3.030196880314295 +BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 17, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s", - kinetics = ArrheniusBM(A=(0.0660936,'m^3/(mol*s)'), n=2.05911, w0=(657000,'J/mol'), E0=(219798,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=5.724983558345639, var=68.1820070515672, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s',), comment="""BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s - Total Standard Deviation in ln(k): 30.937958818928855"""), + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd", + kinetics = ArrheniusBM(A=(0.711846,'m^3/(mol*s)'), n=1.73819, w0=(858500,'J/mol'), E0=(236816,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.6286913328141925, var=14.469088428009858, Tref=1000.0, N=4, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd',), comment="""BM rule fitted to 4 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd + Total Standard Deviation in ln(k): 14.230414498937108"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s -Total Standard Deviation in ln(k): 30.937958818928855""", + shortDesc = """BM rule fitted to 4 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd +Total Standard Deviation in ln(k): 14.230414498937108""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s -Total Standard Deviation in ln(k): 30.937958818928855 +BM rule fitted to 4 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd +Total Standard Deviation in ln(k): 14.230414498937108 """, ) entry( index = 18, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(8.66807e-14,'m^3/(mol*s)'), n=5.44878, w0=(887625,'J/mol'), E0=(174247,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.2961558164851907, var=19.42048908477356, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R - Total Standard Deviation in ln(k): 12.09127656637391"""), + label = "HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd", + kinetics = ArrheniusBM(A=(1.50125e-09,'m^3/(mol*s)'), n=4.53481, w0=(975000,'J/mol'), E0=(136930,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-4.227846444099074, var=40.86360846036479, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd',), comment="""BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd + Total Standard Deviation in ln(k): 23.437928526028873"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 12.09127656637391""", + shortDesc = """BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd +Total Standard Deviation in ln(k): 23.437928526028873""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 12.09127656637391 +BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd +Total Standard Deviation in ln(k): 23.437928526028873 """, ) entry( index = 19, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3CdO2d-R", - kinetics = ArrheniusBM(A=(0.0965843,'m^3/(mol*s)'), n=2.00355, w0=(858500,'J/mol'), E0=(228419,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0012758229263045246, var=11.664448724158145, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3CdO2d-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3CdO2d-R - Total Standard Deviation in ln(k): 6.8500285488231"""), + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R", + kinetics = ArrheniusBM(A=(55.9963,'m^3/(mol*s)'), n=1.07423, w0=(711000,'J/mol'), E0=(207294,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03317689213029003, var=3.30896533554926, Tref=1000.0, N=7, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R',), comment="""BM rule fitted to 7 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R + Total Standard Deviation in ln(k): 3.7300847294514337"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3CdO2d-R -Total Standard Deviation in ln(k): 6.8500285488231""", + shortDesc = """BM rule fitted to 7 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R +Total Standard Deviation in ln(k): 3.7300847294514337""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3CdO2d-R -Total Standard Deviation in ln(k): 6.8500285488231 +BM rule fitted to 7 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R +Total Standard Deviation in ln(k): 3.7300847294514337 """, ) entry( index = 20, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3Cd-R", - kinetics = ArrheniusBM(A=(52.9173,'m^3/(mol*s)'), n=1.09798, w0=(858500,'J/mol'), E0=(249103,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3Cd-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3Cd-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(3.67537e+06,'m^3/(mol*s)'), n=-0.427308, w0=(711000,'J/mol'), E0=(214377,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0011499404137086623, var=1.1478140395402414, Tref=1000.0, N=3, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 2.1506839447115147"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3Cd-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 2.1506839447115147""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3Cd-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 2.1506839447115147 """, ) entry( index = 21, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(0.237624,'m^3/(mol*s)'), n=2.2618, w0=(699500,'J/mol'), E0=(218542,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.005716926918813203, var=0.8821332733001921, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R - Total Standard Deviation in ln(k): 1.8972504194064923"""), + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R", + kinetics = ArrheniusBM(A=(0.869146,'m^3/(mol*s)'), n=2.05209, w0=(699500,'J/mol'), E0=(218809,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.005713380450709146, var=2.2234217355135737, Tref=1000.0, N=2, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R + Total Standard Deviation in ln(k): 3.0036442881083776"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 1.8972504194064923""", + shortDesc = """BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R +Total Standard Deviation in ln(k): 3.0036442881083776""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 1.8972504194064923 +BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R +Total Standard Deviation in ln(k): 3.0036442881083776 """, ) entry( index = 22, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3Ct-R", - kinetics = ArrheniusBM(A=(2.10658,'m^3/(mol*s)'), n=1.73542, w0=(699500,'J/mol'), E0=(212290,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3Ct-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3Ct-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(2.13622e-08,'m^3/(mol*s)'), n=4.19281, w0=(763500,'J/mol'), E0=(185671,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=7.395944296303954, var=218.07838787030826, Tref=1000.0, N=2, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 48.18765450187803"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3Ct-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 48.18765450187803""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3Ct-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 48.18765450187803 """, ) entry( index = 23, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R", - kinetics = ArrheniusBM(A=(0.861211,'m^3/(mol*s)'), n=1.62393, w0=(711000,'J/mol'), E0=(204231,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04415051193696195, var=3.3076813581525575, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R - Total Standard Deviation in ln(k): 3.756949050610777"""), + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R", + kinetics = ArrheniusBM(A=(0.000199725,'m^3/(mol*s)'), n=2.85909, w0=(657000,'J/mol'), E0=(207374,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.10021767310317693, var=21.973824872916857, Tref=1000.0, N=4, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R',), comment="""BM rule fitted to 4 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R + Total Standard Deviation in ln(k): 9.649248767178477"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R -Total Standard Deviation in ln(k): 3.756949050610777""", + shortDesc = """BM rule fitted to 4 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R +Total Standard Deviation in ln(k): 9.649248767178477""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R -Total Standard Deviation in ln(k): 3.756949050610777 +BM rule fitted to 4 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R +Total Standard Deviation in ln(k): 9.649248767178477 """, ) entry( index = 24, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(2.84999e+06,'m^3/(mol*s)'), n=-0.353558, w0=(711000,'J/mol'), E0=(213624,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0011176031788138253, var=0.766425788910674, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R - Total Standard Deviation in ln(k): 1.757868355229437"""), + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(0.0802844,'m^3/(mol*s)'), n=2.08675, w0=(715250,'J/mol'), E0=(171483,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=6.892411430688644, var=181.88006960927544, Tref=1000.0, N=2, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 44.35405912545515"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 1.757868355229437""", + shortDesc = """BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 44.35405912545515""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 1.757868355229437 +BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 44.35405912545515 """, ) entry( index = 25, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s_Ext-3CdO2d-R", - kinetics = ArrheniusBM(A=(0.882649,'m^3/(mol*s)'), n=1.68333, w0=(657000,'J/mol'), E0=(219941,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s_Ext-3CdO2d-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s_Ext-3CdO2d-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F", + kinetics = ArrheniusBM(A=(130.91,'m^3/(mol*s)'), n=1.02648, w0=(858500,'J/mol'), E0=(225552,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06024987956517272, var=6.694627063510916, Tref=1000.0, N=4, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F',), comment="""BM rule fitted to 4 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F + Total Standard Deviation in ln(k): 5.338428614935718"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s_Ext-3CdO2d-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F +Total Standard Deviation in ln(k): 5.338428614935718""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_N-2Br1sCl1s->Cl1s_Ext-3CdO2d-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F +Total Standard Deviation in ln(k): 5.338428614935718 """, ) entry( index = 26, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_Ext-3CdO2d-R", - kinetics = ArrheniusBM(A=(4251.74,'m^3/(mol*s)'), n=0.489676, w0=(858500,'J/mol'), E0=(217340,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.012824852924355307, var=24.354166144100823, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_Ext-3CdO2d-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_Ext-3CdO2d-R - Total Standard Deviation in ln(k): 9.925578901029992"""), + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F", + kinetics = ArrheniusBM(A=(0.112882,'m^3/(mol*s)'), n=2.08157, w0=(858500,'J/mol'), E0=(265942,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.01012307352917687, var=20.293111147497633, Tref=1000.0, N=3, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F',), comment="""BM rule fitted to 3 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F + Total Standard Deviation in ln(k): 9.056340537412042"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_Ext-3CdO2d-R -Total Standard Deviation in ln(k): 9.925578901029992""", + shortDesc = """BM rule fitted to 3 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F +Total Standard Deviation in ln(k): 9.056340537412042""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_Ext-3CdO2d-R -Total Standard Deviation in ln(k): 9.925578901029992 +BM rule fitted to 3 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F +Total Standard Deviation in ln(k): 9.056340537412042 """, ) entry( index = 27, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3CdO2d->O2d", - kinetics = ArrheniusBM(A=(0.109156,'m^3/(mol*s)'), n=1.86531, w0=(975000,'J/mol'), E0=(170750,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3CdO2d->O2d',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3CdO2d->O2d + label = "HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R", + kinetics = ArrheniusBM(A=(52.9173,'m^3/(mol*s)'), n=1.09798, w0=(858500,'J/mol'), E0=(249103,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3CdO2d->O2d + shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3CdO2d->O2d +BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 28, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3CdO2d->O2d", - kinetics = ArrheniusBM(A=(10.477,'m^3/(mol*s)'), n=1.29062, w0=(858500,'J/mol'), E0=(214595,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3CdO2d->O2d',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3CdO2d->O2d - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(0.707837,'m^3/(mol*s)'), n=1.7387, w0=(858500,'J/mol'), E0=(236903,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.7429514059337947, var=15.57170963752324, Tref=1000.0, N=3, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 3 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 14.802723916912289"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3CdO2d->O2d -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 14.802723916912289""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3CdO2d->O2d -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 14.802723916912289 """, ) entry( index = 29, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3CdO2d-R_Ext-3CdO2d-R", - kinetics = ArrheniusBM(A=(4.14111,'m^3/(mol*s)'), n=1.29695, w0=(858500,'J/mol'), E0=(229024,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3CdO2d-R_Ext-3CdO2d-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3CdO2d-R_Ext-3CdO2d-R + label = "HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd", + kinetics = ArrheniusBM(A=(7.80335e-09,'m^3/(mol*s)'), n=4.28272, w0=(975000,'J/mol'), E0=(135013,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd',), comment="""BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3CdO2d-R_Ext-3CdO2d-R + shortDesc = """BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-3CdO2d-R_Ext-3CdO2d-R +BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 30, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_Ext-3Ct-R", - kinetics = ArrheniusBM(A=(40.7026,'m^3/(mol*s)'), n=1.65435, w0=(699500,'J/mol'), E0=(223829,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_Ext-3Ct-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_Ext-3Ct-R + label = "HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd", + kinetics = ArrheniusBM(A=(0.109156,'m^3/(mol*s)'), n=1.86531, w0=(975000,'J/mol'), E0=(170750,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd',), comment="""BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_Ext-3Ct-R + shortDesc = """BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_Ext-3Ct-R +BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 31, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(863.231,'m^3/(mol*s)'), n=0.722812, w0=(711000,'J/mol'), E0=(207515,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.006812385391110879, var=3.4113384386473915, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl',), comment="""BM rule fitted to 6 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl - Total Standard Deviation in ln(k): 3.719823940287308"""), + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(2713.63,'m^3/(mol*s)'), n=0.572028, w0=(711000,'J/mol'), E0=(208352,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.003225129163285609, var=3.412723312204887, Tref=1000.0, N=6, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl',), comment="""BM rule fitted to 6 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl + Total Standard Deviation in ln(k): 3.7115622365534726"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl -Total Standard Deviation in ln(k): 3.719823940287308""", + shortDesc = """BM rule fitted to 6 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl +Total Standard Deviation in ln(k): 3.7115622365534726""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl -Total Standard Deviation in ln(k): 3.719823940287308 +BM rule fitted to 6 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl +Total Standard Deviation in ln(k): 3.7115622365534726 """, ) entry( index = 32, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(1.18057,'m^3/(mol*s)'), n=1.62936, w0=(711000,'J/mol'), E0=(219824,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_N-5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_N-5R!H->Cl + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(1.18057,'m^3/(mol*s)'), n=1.62936, w0=(711000,'J/mol'), E0=(219824,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_N-5R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_N-5R!H->Cl +BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 33, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(1.25612e+07,'m^3/(mol*s)'), n=-0.637747, w0=(711000,'J/mol'), E0=(215085,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(1.25612e+07,'m^3/(mol*s)'), n=-0.637747, w0=(711000,'J/mol'), E0=(215085,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R +BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 34, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_5R!H->C", - kinetics = ArrheniusBM(A=(8.97967e+06,'m^3/(mol*s)'), n=-0.518739, w0=(711000,'J/mol'), E0=(212126,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_5R!H->C + label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.1566e+06,'m^3/(mol*s)'), n=-0.375399, w0=(711000,'J/mol'), E0=(211963,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_5R!H->C +BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 35, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(1.6085e+08,'m^3/(mol*s)'), n=-0.88707, w0=(711000,'J/mol'), E0=(212590,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_N-5R!H->C + label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.6085e+08,'m^3/(mol*s)'), n=-0.88707, w0=(711000,'J/mol'), E0=(212590,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-4COCdCddCtO2d-R_N-5R!H->C +BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 36, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_Ext-3CdO2d-R_Ext-3CdO2d-R", - kinetics = ArrheniusBM(A=(26.4943,'m^3/(mol*s)'), n=1.22463, w0=(858500,'J/mol'), E0=(202816,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_Ext-3CdO2d-R_Ext-3CdO2d-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_Ext-3CdO2d-R_Ext-3CdO2d-R + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(40.7026,'m^3/(mol*s)'), n=1.65435, w0=(699500,'J/mol'), E0=(223829,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_Ext-3CdO2d-R_Ext-3CdO2d-R + shortDesc = """BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_2Br1sCl1sF1s->F1s_Ext-4COCdCddCtO2d-R_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_Ext-3CdO2d-R_Ext-3CdO2d-R +BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 37, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R", - kinetics = ArrheniusBM(A=(631.246,'m^3/(mol*s)'), n=0.744315, w0=(711000,'J/mol'), E0=(204988,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.007791397538652573, var=13.169458742624444, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R - Total Standard Deviation in ln(k): 7.294709630031939"""), + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(1.62705,'m^3/(mol*s)'), n=1.85266, w0=(699500,'J/mol'), E0=(213680,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R -Total Standard Deviation in ln(k): 7.294709630031939""", + shortDesc = """BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R -Total Standard Deviation in ln(k): 7.294709630031939 +BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 38, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(5.59096e+06,'m^3/(mol*s)'), n=-0.339093, w0=(711000,'J/mol'), E0=(220112,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-4COCdCddCtO2d-R + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(1.09358e-06,'m^3/(mol*s)'), n=3.74071, w0=(827500,'J/mol'), E0=(114319,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-4COCdCddCtO2d-R + shortDesc = """BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-4COCdCddCtO2d-R +BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 39, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(179.755,'m^3/(mol*s)'), n=0.928737, w0=(711000,'J/mol'), E0=(199420,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0015583992925483614, var=35.83408174955999, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R_Ext-4COCdCddCtO2d-R - Total Standard Deviation in ln(k): 12.004575517732093"""), + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.18878,'m^3/(mol*s)'), n=1.76475, w0=(657000,'J/mol'), E0=(179631,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 12.004575517732093""", + shortDesc = """BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 12.004575517732093 +BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 40, - label = "Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(0.0823032,'m^3/(mol*s)'), n=1.92336, w0=(711000,'J/mol'), E0=(210237,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.239222,'m^3/(mol*s)'), n=1.96737, w0=(657000,'J/mol'), E0=(226782,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.01405662458527905, var=13.879295328941307, Tref=1000.0, N=3, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C',), comment="""BM rule fitted to 3 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C + Total Standard Deviation in ln(k): 7.503943906209868"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C +Total Standard Deviation in ln(k): 7.503943906209868""", + longDesc = +""" +BM rule fitted to 3 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C +Total Standard Deviation in ln(k): 7.503943906209868 +""", +) + +entry( + index = 41, + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd", + kinetics = ArrheniusBM(A=(6.29599,'m^3/(mol*s)'), n=1.45405, w0=(657000,'J/mol'), E0=(182401,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd',), comment="""BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 42, + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd", + kinetics = ArrheniusBM(A=(2.0193e-06,'m^3/(mol*s)'), n=3.68936, w0=(773500,'J/mol'), E0=(105799,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd',), comment="""BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 43, + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(148.811,'m^3/(mol*s)'), n=0.941619, w0=(858500,'J/mol'), E0=(215322,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.012824852924365986, var=24.354166144100567, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 9.925578901029967"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 9.925578901029967""", + longDesc = +""" +BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 9.925578901029967 +""", +) + +entry( + index = 44, + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(4.14111,'m^3/(mol*s)'), n=1.29695, w0=(858500,'J/mol'), E0=(229024,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 45, + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C", + kinetics = ArrheniusBM(A=(3.17276,'m^3/(mol*s)'), n=1.63179, w0=(858500,'J/mol'), E0=(243320,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 46, + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.182995,'m^3/(mol*s)'), n=2.01011, w0=(858500,'J/mol'), E0=(278045,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.002781781410684276, var=20.479442798937797, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C + Total Standard Deviation in ln(k): 9.079261296313975"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C +Total Standard Deviation in ln(k): 9.079261296313975""", + longDesc = +""" +BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C +Total Standard Deviation in ln(k): 9.079261296313975 +""", +) + +entry( + index = 47, + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F", + kinetics = ArrheniusBM(A=(0.138693,'m^3/(mol*s)'), n=1.88884, w0=(858500,'J/mol'), E0=(208822,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0030289162982661804, var=2.0738456968621537, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F',), comment="""BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F + Total Standard Deviation in ln(k): 2.8945998756167213"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F +Total Standard Deviation in ln(k): 2.8945998756167213""", + longDesc = +""" +BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F +Total Standard Deviation in ln(k): 2.8945998756167213 +""", +) + +entry( + index = 48, + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F", + kinetics = ArrheniusBM(A=(25.0352,'m^3/(mol*s)'), n=1.25316, w0=(858500,'J/mol'), E0=(238919,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F',), comment="""BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 49, + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R", + kinetics = ArrheniusBM(A=(2319.81,'m^3/(mol*s)'), n=0.57284, w0=(711000,'J/mol'), E0=(205932,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0037359137489393407, var=13.17307805141431, Tref=1000.0, N=3, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R',), comment="""BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R + Total Standard Deviation in ln(k): 7.285519601235778"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R +Total Standard Deviation in ln(k): 7.285519601235778""", + longDesc = +""" +BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R +Total Standard Deviation in ln(k): 7.285519601235778 +""", +) + +entry( + index = 50, + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(5.59096e+06,'m^3/(mol*s)'), n=-0.339093, w0=(711000,'J/mol'), E0=(220112,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 51, + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R", + kinetics = ArrheniusBM(A=(14.4535,'m^3/(mol*s)'), n=1.42908, w0=(657000,'J/mol'), E0=(239925,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.019405123982718337, var=14.49726876971505, Tref=1000.0, N=2, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R',), comment="""BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R + Total Standard Deviation in ln(k): 7.681841348118741"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R +Total Standard Deviation in ln(k): 7.681841348118741""", + longDesc = +""" +BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R +Total Standard Deviation in ln(k): 7.681841348118741 +""", +) + +entry( + index = 52, + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(26.4943,'m^3/(mol*s)'), n=1.22463, w0=(858500,'J/mol'), E0=(202816,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 53, + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(12.2191,'m^3/(mol*s)'), n=1.4473, w0=(858500,'J/mol'), E0=(293945,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 54, + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(10.477,'m^3/(mol*s)'), n=1.29062, w0=(858500,'J/mol'), E0=(214595,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 55, + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(415.056,'m^3/(mol*s)'), n=0.819164, w0=(711000,'J/mol'), E0=(200058,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0015583992925488114, var=35.8340817495606, Tref=1000.0, N=2, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 12.004575517732196"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 12.004575517732196""", + longDesc = +""" +BM rule fitted to 2 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 12.004575517732196 +""", +) + +entry( + index = 56, + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(0.882649,'m^3/(mol*s)'), n=1.68333, w0=(657000,'J/mol'), E0=(219941,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 57, + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(0.0823032,'m^3/(mol*s)'), n=1.92336, w0=(711000,'J/mol'), E0=(210237,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1Br1sCl1sF1sH->Cl1s_N-2Br1sCl1sF1s->F1s_N-3COCdCddCtO2d->Ct_2Br1sCl1s->Cl1s_Ext-3CdO2d-R_5R!H->Cl_Ext-3CdO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R +BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) From 620a68df4578891f701ccfdec26171efe81cf7d1 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Thu, 18 Nov 2021 23:16:51 -0500 Subject: [PATCH 03/17] Revised A factors for `1,2_XY_interchange` rules The A factor for a reaction FCC(F)Br <-> FC(F)CBr calculated at M062X-D3/jun-cc-pvtz level is 1.3514e+13 s^-1 --- .../families/1,2_XY_interchange/rules.py | 24 +++++++++---------- 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/input/kinetics/families/1,2_XY_interchange/rules.py b/input/kinetics/families/1,2_XY_interchange/rules.py index 167a29e61a..b3a0842bef 100644 --- a/input/kinetics/families/1,2_XY_interchange/rules.py +++ b/input/kinetics/families/1,2_XY_interchange/rules.py @@ -18,7 +18,7 @@ index = 0, label = "XY", kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), + A = (1e+13, 's^-1'), n = 0, alpha = 0, E0 = (250, 'kJ/mol'), @@ -33,7 +33,7 @@ index = 1, label = "YY", kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), + A = (1e+13, 's^-1'), n = 0, alpha = 0, E0 = (200, 'kJ/mol'), @@ -48,7 +48,7 @@ index = 2, label = "FF", kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), + A = (1e+13, 's^-1'), n = 0, alpha = 0, E0 = (289, 'kJ/mol'), @@ -63,7 +63,7 @@ index = 3, label = "ClCl", kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), + A = (1e+13, 's^-1'), n = 0, alpha = 0, E0 = (183, 'kJ/mol'), @@ -78,7 +78,7 @@ index = 4, label = "BrBr", kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), + A = (1e+13, 's^-1'), n = 0, alpha = 0, E0 = (141, 'kJ/mol'), @@ -93,7 +93,7 @@ index = 5, label = "FCl", kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), + A = (1e+13, 's^-1'), n = 0, alpha = 0, E0 = (236, 'kJ/mol'), @@ -108,7 +108,7 @@ index = 6, label = "ClBr", kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), + A = (1e+13, 's^-1'), n = 0, alpha = 0, E0 = (162, 'kJ/mol'), @@ -123,7 +123,7 @@ index = 7, label = "FBr", kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), + A = (1e+13, 's^-1'), n = 0, alpha = 0, E0 = (216, 'kJ/mol'), @@ -138,7 +138,7 @@ index = 8, label = "OY", kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), + A = (1e+13, 's^-1'), n = 0, alpha = 0, E0 = (250, 'kJ/mol'), @@ -153,7 +153,7 @@ index = 9, label = "OF", kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), + A = (1e+13, 's^-1'), n = 0, alpha = 0, E0 = (299, 'kJ/mol'), @@ -172,7 +172,7 @@ index = 10, label = "OCl", kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), + A = (1e+13, 's^-1'), n = 0, alpha = 0, E0 = (244.5, 'kJ/mol'), @@ -191,7 +191,7 @@ index = 11, label = "OBr", kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), + A = (1e+13, 's^-1'), n = 0, alpha = 0, E0 = (222.5, 'kJ/mol'), From 57eb633319f015611283fc55e0b10a08f2d3e2f9 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Fri, 19 Nov 2021 14:04:58 -0500 Subject: [PATCH 04/17] added `halocarbene_CO_dimerization` reaction family --- .../halocarbene_CO_dimerization/groups.py | 95 +++++++++++++++++++ .../halocarbene_CO_dimerization/rules.py | 68 +++++++++++++ .../training/dictionary.txt | 58 +++++++++++ .../training/reactions.py | 86 +++++++++++++++++ input/kinetics/families/recommended.py | 3 +- 5 files changed, 309 insertions(+), 1 deletion(-) create mode 100644 input/kinetics/families/halocarbene_CO_dimerization/groups.py create mode 100644 input/kinetics/families/halocarbene_CO_dimerization/rules.py create mode 100644 input/kinetics/families/halocarbene_CO_dimerization/training/dictionary.txt create mode 100644 input/kinetics/families/halocarbene_CO_dimerization/training/reactions.py diff --git a/input/kinetics/families/halocarbene_CO_dimerization/groups.py b/input/kinetics/families/halocarbene_CO_dimerization/groups.py new file mode 100644 index 0000000000..d8e55457b5 --- /dev/null +++ b/input/kinetics/families/halocarbene_CO_dimerization/groups.py @@ -0,0 +1,95 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "halocarbene_CO_dimerization/groups" +shortDesc = u"" +longDesc = u""" + + Y Y + | <=> :[C-]*2#[O+]*3 | +R-*1C=C*2=O*3 R-*1C: + +Y = F,Cl,Br +""" + +template(reactants=["Root"], products=["CO", "carbene"], ownReverse=False) + +reverse = "halocarbene_CO_addition" +reversible = True + +reactantNum = 1 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['CHANGE_BOND', '*1', -1, '*2'], + ['BREAK_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['GAIN_PAIR', '*1', '1'], + ['GAIN_PAIR', '*2', '1'], + ['LOSE_PAIR', '*3', '1'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 C u0 {2,D} {4,S} +2 *2 C u0 {1,D} {3,D} +3 *3 O u0 {2,D} +4 [F1s,Cl1s,Br1s] u0 p3 {1,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "RFC=C=O", + group = +""" +1 *1 C u0 {2,D} {4,S} +2 *2 C u0 {1,D} {3,D} +3 *3 O u0 {2,D} +4 F1s u0 p3 {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "RClC=C=O", + group = +""" +1 *1 C u0 {2,D} {4,S} +2 *2 C u0 {1,D} {3,D} +3 *3 O u0 {2,D} +4 Cl1s u0 p3 {1,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "RBrC=C=O", + group = +""" +1 *1 C u0 {2,D} {4,S} +2 *2 C u0 {1,D} {3,D} +3 *3 O u0 {2,D} +4 Br1s u0 p3 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: RFC=C=O + L2: RClC=C=O + L2: RBrC=C=O +""" +) + diff --git a/input/kinetics/families/halocarbene_CO_dimerization/rules.py b/input/kinetics/families/halocarbene_CO_dimerization/rules.py new file mode 100644 index 0000000000..c6564cae62 --- /dev/null +++ b/input/kinetics/families/halocarbene_CO_dimerization/rules.py @@ -0,0 +1,68 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "halocarbene_CO_dimerization/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(3.0167e+12,'s^-1'), n=0.69017, w0=(565500,'J/mol'), E0=(29646.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.31104427838457743, var=1.5609888446572742, Tref=1000.0, N=3, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 3 training reactions at node Root + Total Standard Deviation in ln(k): 3.2862250545585434"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root +Total Standard Deviation in ln(k): 3.2862250545585434""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root +Total Standard Deviation in ln(k): 3.2862250545585434 +""", +) + +entry( + index = 2, + label = "RFC=C=O", + kinetics = ArrheniusBM(A=(6.62099e+12,'s^-1'), n=0.640083, w0=(565500,'J/mol'), E0=(41536.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='RFC=C=O',), comment="""BM rule fitted to 1 training reactions at node RFC=C=O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node RFC=C=O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node RFC=C=O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 3, + label = "RClC=C=O", + kinetics = ArrheniusBM(A=(6.43849e+12,'s^-1'), n=0.705824, w0=(565500,'J/mol'), E0=(78398.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='RClC=C=O',), comment="""BM rule fitted to 1 training reactions at node RClC=C=O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node RClC=C=O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node RClC=C=O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 4, + label = "RBrC=C=O", + kinetics = ArrheniusBM(A=(7.3531e+12,'s^-1'), n=0.729529, w0=(565500,'J/mol'), E0=(56550,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='RBrC=C=O',), comment="""BM rule fitted to 1 training reactions at node RBrC=C=O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node RBrC=C=O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node RBrC=C=O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/halocarbene_CO_dimerization/training/dictionary.txt b/input/kinetics/families/halocarbene_CO_dimerization/training/dictionary.txt new file mode 100644 index 0000000000..e83303e44b --- /dev/null +++ b/input/kinetics/families/halocarbene_CO_dimerization/training/dictionary.txt @@ -0,0 +1,58 @@ +CO +1 *3 O u0 p1 c+1 {2,T} +2 *2 C u0 p1 c-1 {1,T} + +C3H3BrO +1 Br u0 p3 c0 {4,S} +2 *3 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H3Br +1 Br u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p1 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H3ClO +1 Cl u0 p3 c0 {4,S} +2 *3 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H3Cl +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p1 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H3FO +1 F u0 p3 c0 {4,S} +2 *3 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H3F +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p1 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/halocarbene_CO_dimerization/training/reactions.py b/input/kinetics/families/halocarbene_CO_dimerization/training/reactions.py new file mode 100644 index 0000000000..207b45ea0e --- /dev/null +++ b/input/kinetics/families/halocarbene_CO_dimerization/training/reactions.py @@ -0,0 +1,86 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "halocarbene_CO_dimerization/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + + +entry( + index = 1, + label = "C3H3BrO <=> C2H3Br + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.3531e+12,'s^-1'), n=0.729529, Ea=(237.53,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21767, dn = +|- 0.025874, dEa = +|- 0.140805 kJ/mol"""), + rank = 7, + shortDesc = """M062X-D3/jun-cc-pVTZ RRHO""", + longDesc = +""" +Training reaction from kinetics library: autotst/halocarbene_CO_dimerization +Original entry: CC(Br)DCDO <=> C[C]Br + CO +Calculated with Gaussian 16 using M062X with D3 dispersion and jun-cc-pVTZ basis set +barrier = 233.421 kJ/mol + +Br 1.262789 1.690256 -0.327397 +O -2.474208 -0.038289 0.151542 +C 1.451279 -1.064968 -0.083258 +C 0.676364 0.069316 0.470802 +C -1.488359 -0.255078 -0.34218 +H 2.335547 -1.075389 0.57226 +H 0.919233 -2.000431 0.084688 +H 1.804145 -0.980936 -1.110967 +""", +) + +entry( + index = 2, + label = "C3H3ClO <=> C2H3Cl + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.43849e+12,'s^-1'), n=0.705824, Ea=(225.715,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.2099, dn = +|- 0.0250331, dEa = +|- 0.136229 kJ/mol"""), + rank = 7, + shortDesc = """M062X-D3/jun-cc-pVTZ RRHO""", + longDesc = +""" +Training reaction from kinetics library: autotst/halocarbene_CO_dimerization +Original entry: CC(Cl)DCDO <=> C[C]Cl + CO +Calculated with Gaussian 16 using M062X with D3 dispersion and jun-cc-pVTZ basis set +barrier = 221.922 kJ/mol + +Cl 1.225347 1.561177 -0.299216 +O -2.435615 -0.057154 0.158668 +C 1.444139 -1.046367 -0.082946 +C 0.667738 0.103515 0.442435 +C -1.446755 -0.217366 -0.352108 +H 2.328049 -1.052996 0.570884 +H 0.90893 -1.977967 0.090237 +H 1.794956 -0.968363 -1.112464 +""", +) + +entry( + index = 3, + label = "C3H3FO <=> C2H3F + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62099e+12,'s^-1'), n=0.640083, Ea=(177.782,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.18906, dn = +|- 0.0227498, dEa = +|- 0.123804 kJ/mol"""), + rank = 7, + shortDesc = """M062X-D3/jun-cc-pVTZ RRHO""", + longDesc = +""" +Training reaction from kinetics library: autotst/halocarbene_CO_dimerization +Original entry: CC(F)DCDO <=> C[C]F + CO +Calculated with Gaussian 16 using M062X with D3 dispersion and jun-cc-pVTZ basis set +barrier = 174.189 kJ/mol + +F -0.802172 1.088369 0.680746 +O 2.53538 -0.175629 -0.33759 +C -1.316907 -0.993521 -0.045567 +C -0.496563 0.228355 -0.278056 +C 1.563865 -0.359613 0.19953 +H -2.26911 -0.756639 -0.536472 +H -0.887563 -1.851276 -0.556223 +H -1.519461 -1.206106 1.004712 +""", +) + diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 0290a839d6..04dae1f625 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -138,8 +138,9 @@ '1,2_XY_interchange', 'halocarbene_recombination', 'halocarbene_recombination_double', + 'halocarbene_CO_dimerization', 'XY_elimination_hydroxyl', - 'intra_halogen_migration' + 'intra_halogen_migration', } # Surface chemistry families that are under development and not yet working well. From 405803e31e89f7a5b7252d754a922db756326906 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Sat, 20 Nov 2021 00:10:07 -0500 Subject: [PATCH 05/17] added forbidden groups to `1,2_XY_interchange` the forbidden groups avoid duplicate reactions --- .../families/1,2_XY_interchange/groups.py | 51 ++++++++++++++++++- 1 file changed, 50 insertions(+), 1 deletion(-) diff --git a/input/kinetics/families/1,2_XY_interchange/groups.py b/input/kinetics/families/1,2_XY_interchange/groups.py index 27d4318383..feb9d0aa4a 100644 --- a/input/kinetics/families/1,2_XY_interchange/groups.py +++ b/input/kinetics/families/1,2_XY_interchange/groups.py @@ -190,4 +190,53 @@ L3: OBr L3: OCl """ -) \ No newline at end of file +) + +forbidden( + label = "BrF", + group = +""" +1 *1 Br1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 F1s u0 {3,S} +""", + shortDesc = """""", + longDesc = +""" +Avoid duplicate reactions +""", +) + +forbidden( + label = "BrCl", + group = +""" +1 *1 Br1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 Cl1s u0 {3,S} +""", + shortDesc = """""", + longDesc = +""" +Avoid duplicate reactions +""", +) + +forbidden( + label = "ClF", + group = +""" +1 *1 Cl1s u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 Cs u0 {2,S} {4,S} +4 *4 F1s u0 {3,S} +""", + shortDesc = """""", + longDesc = +""" +Avoid duplicate reactions +""", + +) From 11ea7e4f954a8b44866721d12f45475ae0913b48 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Fri, 3 Dec 2021 13:00:03 -0500 Subject: [PATCH 06/17] added `OD[C]Br` to CHOBr_G4 thermo lib --- input/thermo/libraries/CHOBr_G4.py | 41 ++++++++++++++++++++++++++++++ 1 file changed, 41 insertions(+) diff --git a/input/thermo/libraries/CHOBr_G4.py b/input/thermo/libraries/CHOBr_G4.py index ac64d37049..914a4456cd 100644 --- a/input/thermo/libraries/CHOBr_G4.py +++ b/input/thermo/libraries/CHOBr_G4.py @@ -115535,4 +115535,45 @@ rank = 5, ) +entry( + index = 2080, + label = "OD[C]Br", + molecule = +""" +multiplicity 2 +1 Br u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84196,0.0107722,-2.13133e-05,2.0329e-08,-7.18243e-12,-468.685,9.55315], Tmin=(10,'K'), Tmax=(859.559,'K')), + NASAPolynomial(coeffs=[4.77088,0.00300113,-1.73468e-06,4.76866e-10,-5.10586e-14,-500.989,5.95326], Tmin=(859.559,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + reference = 'G4 / RRHO', + referenceType = "Theory", + shortDesc = """G4 / RRHO""", + longDesc = +""" +H298: 1.99 kcal/mol +S298: 67.31 cal/mol/K + +Coordinates (Angstoms): +Br -1.69600 -0.40637 0.00000 +O 0.08023 1.99802 0.00000 +C 0.00512 0.85605 0.00000 + +modes: +IdealGasTranslation +NonlinearRotor +HarmonicOscillator +Frequencies (cm^-1) = 166.4,435.9,2043.0 +""", + rank = 5, +) From ceba7d0dccdf996c8ef62097db8776a72165a08f Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Fri, 3 Dec 2021 16:54:58 -0500 Subject: [PATCH 07/17] added `halocarbene_recombination` training reactions --- .../training/dictionary.txt | 49 +++++++++ .../training/reactions.py | 102 ++++++++++++++++-- 2 files changed, 142 insertions(+), 9 deletions(-) diff --git a/input/kinetics/families/halocarbene_recombination/training/dictionary.txt b/input/kinetics/families/halocarbene_recombination/training/dictionary.txt index ff8e5bc164..a17adad570 100644 --- a/input/kinetics/families/halocarbene_recombination/training/dictionary.txt +++ b/input/kinetics/families/halocarbene_recombination/training/dictionary.txt @@ -127,3 +127,52 @@ multiplicity 2 3 F u0 p3 c0 {4,S} 4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +F +multiplicity 2 +1 *1 F u1 p3 c0 + +OH +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +O2 +multiplicity 3 +1 *1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CF2O2 +multiplicity 3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 *1 O u0 p2 c0 {4,S} {5,S} +4 O u1 p2 c0 {3,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} + +CHF +1 F u0 p3 c0 {2,S} +2 *2 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +CHFO2 +multiplicity 3 +1 F u0 p3 c0 {4,S} +2 *1 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +5 H u0 p0 c0 {4,S} + +CF3_p +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *1 F u0 p3 c0 {4,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} + +CF2OH +1 F u0 p3 c0 {2,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 F u0 p3 c0 {2,S} +4 *1 O u0 p2 c0 {2,S} {5,S} +5 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/halocarbene_recombination/training/reactions.py b/input/kinetics/families/halocarbene_recombination/training/reactions.py index 4adc1cf1c6..619b4c87b8 100644 --- a/input/kinetics/families/halocarbene_recombination/training/reactions.py +++ b/input/kinetics/families/halocarbene_recombination/training/reactions.py @@ -13,7 +13,7 @@ label = "CF2 + CH3 <=> CF2CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=-0.207, Ea=(0,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 5, shortDesc = """The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", longDesc = """ @@ -36,7 +36,7 @@ label = "CF2 + H <=> CHF2", degeneracy = 1.0, kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7696,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CF2 + H <=> CHF2""", longDesc = """ @@ -50,7 +50,7 @@ label = "C2F5 <=> CF3 + CF2", degeneracy = 1.0, kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", longDesc = """ @@ -64,7 +64,7 @@ label = "CCl2 + Cl <=> CCl3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.58e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CCL2 + CL <=> CCL3""", longDesc = """ @@ -78,7 +78,7 @@ label = "CCl2 + H <=> CHCl2", degeneracy = 1.0, kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CCL2 + H <=> CHCL2""", longDesc = """ @@ -92,7 +92,7 @@ label = "CClF + Cl <=> CCl2F", degeneracy = 1.0, kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CFCL + CL <=> CFCL2""", longDesc = """ @@ -106,7 +106,7 @@ label = "C2Cl2F3 <=> CF3 + CCl2", degeneracy = 1.0, kinetics = Arrhenius(A=(3e+15,'s^-1'), n=0, Ea=(79000,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is CF3CCL2 <=> CF3 + CCL2""", longDesc = """ @@ -120,7 +120,7 @@ label = "C2ClF4 <=> CClF2 + CF2", degeneracy = 1.0, kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is C2F4CL <=> CF2 + CF2CL""", longDesc = """ @@ -134,7 +134,7 @@ label = "C2BrF4 <=> CBrF2 + CF2", degeneracy = 1.0, kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), - rank = 3, + rank = 10, shortDesc = """The chemkin file reaction is C2F4BR <=> CF2 + CF2BR""", longDesc = """ @@ -143,3 +143,87 @@ """, ) +entry( + index = 10, + label = "O2 + CF2 <=> CF2O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2560.47,'cm^3/(mol*s)'), n=2.72845, Ea=(64.1698,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0708, dn = +|- 0.00898775, dEa = +|- 0.048911 kJ/mol"""), + rank = 5, + shortDesc = """M062X-D3/jun-cc-pVTZ RRHO""", + longDesc = +""" +Calculated with Gaussian 16 using M062X with D3 dispersion and jun-cc-pVTZ basis set +barrier = 71.944 kJ/mol + +Coordinates (Angstoms): +F -0.746829 1.189537 -0.240732 +F -1.545064 -0.687194 0.261703 +O 0.870414 -0.603846 0.187929 +O 1.76486 0.176978 -0.102154 +C -0.665311 0.205825 0.604695 +""", +) + +entry( + index = 11, + label = "O2 + CHF <=> CHFO2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(47280.1,'cm^3/(mol*s)'), n=2.41746, Ea=(6.84749,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05108, dn = +|- 0.00654561, dEa = +|- 0.035621 kJ/mol"""), + rank = 5, + shortDesc = """M062X-D3/jun-cc-pVTZ RRHO""", + longDesc = +""" +Calculated with Gaussian 16 using M062X with D3 dispersion and jun-cc-pVTZ basis set +barrier = 12.781 kJ/mol + +Coordinates (Angstoms): +H -0.508707 -0.95089 0.234354 +F -1.388965 0.648677 -0.38389 +O 1.179152 0.711778 0.316595 +O 1.634311 -0.144637 -0.39772 +C -0.763631 0.068213 0.60273 +""", +) + +entry( + index = 12, + label = "CF2 + F <=> CF3_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.18506e+11,'cm^3/(mol*s)'), n=0.4717, Ea=(2.886,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + rank = 2, + shortDesc = """VRC-TST high-pressure limit""", + longDesc = +""" +VRC-TST CASPT2 aug-cc-pVDZ +Thermal Decomposition of CF3 and the Reaction of CF2 + OH → CF2O + H +N. K. Srinivasan, M.-C. Su, J. V. Michael, A. W. Jasper, S. J. Klippenstein, and L. B. Harding +The Journal of Physical Chemistry A 2008 112 (1), 31-37 +DOI: 10.1021/jp076344u +""", +) + +entry( + index = 13, + label = "CF2 + OH <=> CF2OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.70189e+10,'cm^3/(mol*s)'), n=0.7539, Ea=(3.775,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + rank = 2, + shortDesc = """VRC-TST high-pressure limit""", + longDesc = +""" +VRC-TST CASPT2 aug-cc-pVDZ +Thermal Decomposition of CF3 and the Reaction of CF2 + OH → CF2O + H +N. K. Srinivasan, M.-C. Su, J. V. Michael, A. W. Jasper, S. J. Klippenstein, and L. B. Harding +The Journal of Physical Chemistry A 2008 112 (1), 31-37 +DOI: 10.1021/jp076344u + +We are using rate for CF2 + OH -> CF2O + H +For the CF2 + OH reaction, the CF2O + H product channel is highly exothermic +(55.0 kcal/mol at the QCISD(T)/CBS level). With such a large exothermicity there +should be essentially no collisional stabilization of the CF2OH complex +(69.4 kcal/mol exothermic) except perhaps at very low temperature and extraordinarily high pressures. + +We will let the RMG PDEP module skip the CF2OH intermediate +""", +) + From 3d0e4f1d6fe1e99af4fd8afccbfcce537113ee69 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Fri, 3 Dec 2021 16:55:31 -0500 Subject: [PATCH 08/17] autogenerated `halocarbene_recombination` tree --- .../halocarbene_recombination/groups.py | 303 ++++++++++++--- .../halocarbene_recombination/rules.py | 349 +++++++++++++++++- 2 files changed, 607 insertions(+), 45 deletions(-) diff --git a/input/kinetics/families/halocarbene_recombination/groups.py b/input/kinetics/families/halocarbene_recombination/groups.py index 28d138fbe1..7090f6d0e4 100644 --- a/input/kinetics/families/halocarbene_recombination/groups.py +++ b/input/kinetics/families/halocarbene_recombination/groups.py @@ -13,14 +13,17 @@ Y = F,Cl,Br,I """ -template(reactants=["carbene"], products=["radical"], ownReverse=False) +template(reactants=["Root"], products=["radical"], ownReverse=False) reverse = "Bond_Dissociation" - reversible = True + reactantNum = 2 + productNum = 1 +autoGenerated = True + recipe(actions=[ ['LOSE_RADICAL', '*1', '1'], ['LOSE_PAIR', '*2', '1'], @@ -30,104 +33,318 @@ entry( index = 0, - label = "carbene", + label = "Root", group = """ -1 *1 R u1 px -2 *2 C2s u0 p1 {3,S} -3 Val7 u0 p3 {2,S} +1 *2 C2s u0 p1 {2,S} +2 [F1s,Cl1s,Br1s] u0 p3 {1,S} +3 *1 R u1 """, kinetics = None, ) entry( index = 1, - label = "CF", + label = "Root_3R->H", group = """ -1 *1 R u1 px -2 *2 C2s u0 p1 {3,S} -3 F1s u0 p3 {2,S} +1 *2 C2s u0 p1 {2,S} +2 [F1s,Cl1s,Br1s] u0 p3 {1,S} +3 *1 H u1 """, kinetics = None, ) - entry( index = 2, - label = "CF2", + label = "Root_3R->H_2Br1sCl1sF1s->F1s", group = """ -1 *1 R u1 px -2 *2 C2s u0 p1 {3,S} {4,S} -3 F1s u0 p3 {2,S} -4 F1s u0 p3 {2,S} +1 *2 C2s u0 p1 {2,S} +2 F1s u0 p3 {1,S} +3 *1 H u1 """, kinetics = None, ) entry( index = 3, - label = "CCl", + label = "Root_3R->H_N-2Br1sCl1sF1s->F1s", group = """ -1 *1 R u1 px -2 *2 C2s u0 p1 {3,S} -3 Cl1s u0 p3 {2,S} +1 *2 C2s u0 p1 {2,S} +2 Cl1s u0 p3 {1,S} +3 *1 H u1 """, kinetics = None, ) - entry( index = 4, - label = "CCl2", + label = "Root_N-3R->H", group = """ -1 *1 R u1 px -2 *2 C2s u0 p1 {3,S} {4,S} -3 Cl1s u0 p3 {2,S} -4 Cl1s u0 p3 {2,S} +1 *2 C2s u0 p1 {2,S} +2 [F1s,Cl1s,Br1s] u0 p3 {1,S} +3 *1 [O,C,Si,S,N,P,F,I,Br,Cl] u1 """, kinetics = None, ) entry( index = 5, - label = "CBr", + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R", group = """ -1 *1 R u1 px -2 *2 C2s u0 p1 {3,S} -3 Br1s u0 p3 {2,S} +1 *2 C2s u0 p1 {2,S} +2 [F1s,Cl1s,Br1s] u0 p3 {1,S} +3 *1 [O,C,Si,S,N,P,F,I,Br,Cl] u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) - entry( index = 6, - label = "CBr2", + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C", + group = +""" +1 *2 C2s u0 p1 {2,S} +2 [F1s,Cl1s,Br1s] u0 p3 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s", + group = +""" +1 *2 C2s u0 p1 {2,S} +2 F1s u0 p3 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br", + group = +""" +1 *2 C2s u0 p1 r0 {2,S} +2 F1s u0 p3 r0 {1,S} +3 *1 C u1 r0 {4,S} +4 Br ux r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br", + group = +""" +1 *2 C2s u0 p1 {2,S} +2 F1s u0 p3 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 [F,Cl] u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl", + group = +""" +1 *2 C2s u0 p1 {2,S} +2 F1s u0 p3 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 Cl u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl", + group = +""" +1 *2 C2s u0 p1 {2,S} +2 F1s u0 p3 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 F u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s", + group = +""" +1 *2 C2s u0 p1 {2,S} +2 Cl1s u0 p3 {1,S} +3 *1 C u1 {4,[S,D,T,B,Q]} +4 F u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C", + group = +""" +1 *2 C2s u0 p1 {2,S} +2 F1s u0 p3 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O u1 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R", + group = +""" +1 *2 C2s u0 p1 {2,S} {5,[S,D,T,B,Q]} +2 F1s u0 p3 {1,S} +3 *1 O u1 {4,[S,D,T,B,Q]} +4 O u1 {3,[S,D,T,B,Q]} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s", + group = +""" +1 *2 C2s u0 p1 {2,S} +2 Cl1s u0 p3 {1,S} +3 *1 Cl u1 +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl", group = """ -1 *1 R u1 px -2 *2 C2s u0 p1 {3,S} {4,S} -3 Br1s u0 p3 {2,S} -4 Br1s u0 p3 {2,S} +1 *2 C2s u0 p1 {2,S} {4,S} +2 Cl1s u0 p3 {1,S} +3 *1 Cl u1 +4 Cl u0 r0 {1,S} """, kinetics = None, ) +entry( + index = 17, + label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl", + group = +""" +1 *2 C2s u0 p1 {2,S} {4,S} +2 Cl1s u0 p3 {1,S} +3 *1 Cl u1 +4 [O,C,Si,S,N,P,F,I,Br] u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s", + group = +""" +1 *2 C2s u0 p1 {2,S} +2 F1s u0 p3 {1,S} +3 *1 [O,C,Si,S,N,P,F,I,Br,Cl] u1 +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F", + group = +""" +1 *2 C2s u0 p1 r0 {2,S} +2 F1s u0 p3 r0 {1,S} +3 *1 F u1 r0 +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F", + group = +""" +1 *2 C2s u0 p1 {2,S} +2 F1s u0 p3 {1,S} +3 *1 [C,Cl,O] u1 +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C", + group = +""" +1 *2 C2s u0 p1 {2,S} +2 F1s u0 p3 {1,S} +3 *1 C u1 +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C", + group = +""" +1 *2 C2s u0 p1 {2,S} +2 F1s u0 p3 {1,S} +3 *1 O u1 +""", + kinetics = None, +) tree( """ -L1: carbene - L2: CF - L3: CF2 - L2: CCl - L3: CCl2 - L2: CBr - L3: CBr2 +L1: Root + L2: Root_3R->H + L3: Root_3R->H_2Br1sCl1sF1s->F1s + L3: Root_3R->H_N-2Br1sCl1sF1s->F1s + L2: Root_N-3R->H + L3: Root_N-3R->H_Ext-3BrCClFINOPSSi-R + L4: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C + L5: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s + L6: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br + L6: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br + L7: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl + L7: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl + L5: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s + L4: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C + L5: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R + L3: Root_N-3R->H_2Br1sCl1sF1s->Cl1s + L4: Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl + L4: Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl + L3: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s + L4: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F + L4: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F + L5: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C + L5: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C """ ) diff --git a/input/kinetics/families/halocarbene_recombination/rules.py b/input/kinetics/families/halocarbene_recombination/rules.py index 5242b3b0e3..aa05298f8b 100644 --- a/input/kinetics/families/halocarbene_recombination/rules.py +++ b/input/kinetics/families/halocarbene_recombination/rules.py @@ -2,7 +2,352 @@ # encoding: utf-8 name = "halocarbene_recombination/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(75605.2,'m^3/(mol*s)'), n=0.682327, w0=(183269,'J/mol'), E0=(87511.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05457040371156418, var=2.6382609270530293, Tref=1000.0, N=13, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 13 training reactions at node Root + Total Standard Deviation in ln(k): 3.3933474828999826"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root +Total Standard Deviation in ln(k): 3.3933474828999826""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root +Total Standard Deviation in ln(k): 3.3933474828999826 +""", +) + +entry( + index = 2, + label = "Root_3R->H", + kinetics = ArrheniusBM(A=(0.00565551,'m^3/(mol*s)'), n=1.68897, w0=(205500,'J/mol'), E0=(20550,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.936386579929548, var=929.3177971072018, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H + Total Standard Deviation in ln(k): 65.97906870509816"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H +Total Standard Deviation in ln(k): 65.97906870509816""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3R->H +Total Standard Deviation in ln(k): 65.97906870509816 +""", +) + +entry( + index = 3, + label = "Root_N-3R->H", + kinetics = ArrheniusBM(A=(63154.2,'m^3/(mol*s)'), n=0.705896, w0=(179227,'J/mol'), E0=(87072.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05927841061078631, var=2.2907909046545187, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H + Total Standard Deviation in ln(k): 3.1831792292503716"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H +Total Standard Deviation in ln(k): 3.1831792292503716""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_N-3R->H +Total Standard Deviation in ln(k): 3.1831792292503716 +""", +) + +entry( + index = 4, + label = "Root_3R->H_2Br1sCl1sF1s->F1s", + kinetics = ArrheniusBM(A=(2.75,'m^3/(mol*s)'), n=-0.32, w0=(205500,'J/mol'), E0=(20550,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_2Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_2Br1sCl1sF1s->F1s + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_2Br1sCl1sF1s->F1s +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R->H_2Br1sCl1sF1s->F1s +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_3R->H_N-2Br1sCl1sF1s->F1s", + kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=0, w0=(205500,'J/mol'), E0=(20550,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-2Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_N-2Br1sCl1sF1s->F1s + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_N-2Br1sCl1sF1s->F1s +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R->H_N-2Br1sCl1sF1s->F1s +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 6, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(6912.66,'m^3/(mol*s)'), n=0.88362, w0=(175000,'J/mol'), E0=(74275.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.022519973100929, var=8.723497440193778, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 11.002807282955068"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 11.002807282955068""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 11.002807282955068 +""", +) + +entry( + index = 7, + label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s", + kinetics = ArrheniusBM(A=(1.58997e+07,'m^3/(mol*s)'), n=0, w0=(163500,'J/mol'), E0=(16350,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=5.516371693678081e-17, var=0.00031645152361524197, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_2Br1sCl1sF1s->Cl1s',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s + Total Standard Deviation in ln(k): 0.035662401481539555"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s +Total Standard Deviation in ln(k): 0.035662401481539555""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s +Total Standard Deviation in ln(k): 0.035662401481539555 +""", +) + +entry( + index = 8, + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s", + kinetics = ArrheniusBM(A=(7460.27,'m^3/(mol*s)'), n=0.971709, w0=(198167,'J/mol'), E0=(19816.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04072871657116345, var=1.1710208520609804, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s + Total Standard Deviation in ln(k): 2.2717317995321182"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s +Total Standard Deviation in ln(k): 2.2717317995321182""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s +Total Standard Deviation in ln(k): 2.2717317995321182 +""", +) + +entry( + index = 9, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.688205,'m^3/(mol*s)'), n=2.10503, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.04071303363488713, var=4.525941154293647, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 4.367219472194393"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 4.367219472194393""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 4.367219472194393 +""", +) + +entry( + index = 10, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(1030.64,'m^3/(mol*s)'), n=1.11337, w0=(179000,'J/mol'), E0=(71471.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.959163457932656, var=17.937199025784615, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 13.413041516348061"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 13.413041516348061""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 13.413041516348061 +""", +) + +entry( + index = 11, + label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(1.58e+07,'m^3/(mol*s)'), n=0, w0=(163500,'J/mol'), E0=(16350,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(1.6e+07,'m^3/(mol*s)'), n=0, w0=(163500,'J/mol'), E0=(16350,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 13, + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F", + kinetics = ArrheniusBM(A=(518506,'m^3/(mol*s)'), n=0.4717, w0=(242500,'J/mol'), E0=(24250,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 14, + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F", + kinetics = ArrheniusBM(A=(1645.46,'m^3/(mol*s)'), n=1.1338, w0=(176000,'J/mol'), E0=(17600,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.16258386636944783, var=0.009743831490678022, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F + Total Standard Deviation in ln(k): 0.6063912760871357"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F +Total Standard Deviation in ln(k): 0.6063912760871357""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F +Total Standard Deviation in ln(k): 0.6063912760871357 +""", +) + +entry( + index = 15, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s", + kinetics = ArrheniusBM(A=(0.00827325,'m^3/(mol*s)'), n=2.66158, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0018213548763702779, var=4.631531336261048, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s + Total Standard Deviation in ln(k): 4.3189651969608445"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s +Total Standard Deviation in ln(k): 4.3189651969608445""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s +Total Standard Deviation in ln(k): 4.3189651969608445 +""", +) + +entry( + index = 16, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s", + kinetics = ArrheniusBM(A=(0.435021,'m^3/(mol*s)'), n=2.13915, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 17, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R", + kinetics = ArrheniusBM(A=(0.00128024,'m^3/(mol*s)'), n=2.72845, w0=(179000,'J/mol'), E0=(53660.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 18, + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C", + kinetics = ArrheniusBM(A=(2.1e+07,'m^3/(mol*s)'), n=-0.207, w0=(173000,'J/mol'), E0=(17300,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 19, + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C", + kinetics = ArrheniusBM(A=(37018.9,'m^3/(mol*s)'), n=0.7539, w0=(179000,'J/mol'), E0=(17900,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 20, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br", + kinetics = ArrheniusBM(A=(0.000635481,'m^3/(mol*s)'), n=2.96807, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 21, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br", + kinetics = ArrheniusBM(A=(0.171991,'m^3/(mol*s)'), n=2.29089, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.19875658759278098, var=4.780591033171826, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br + Total Standard Deviation in ln(k): 4.882653996447726"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br +Total Standard Deviation in ln(k): 4.882653996447726""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br +Total Standard Deviation in ln(k): 4.882653996447726 +""", +) + +entry( + index = 22, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl", + kinetics = ArrheniusBM(A=(0.00385582,'m^3/(mol*s)'), n=2.7545, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 23, + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl", + kinetics = ArrheniusBM(A=(0.360802,'m^3/(mol*s)'), n=2.20685, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + From 5245f70c282384b53cffaee4ddb6bc68439ee066 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Thu, 9 Dec 2021 16:04:36 -0500 Subject: [PATCH 09/17] Added `1,3_sigmatropic_rearrangement` halogen training rxns --- .../training/dictionary.txt | 66 +++++++++++++++++ .../training/reactions.py | 72 +++++++++++++++++++ 2 files changed, 138 insertions(+) diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt index 5589a76c05..b3c968c527 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt @@ -214,3 +214,69 @@ C4H4N2O-2 10 H u0 p0 c0 {6,S} 11 H u0 p0 c0 {7,S} +C3H2BrF3 +1 *4 Br u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 *2 C u0 p0 c0 {2,S} {5,S} {7,D} +7 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +C3H2BrF3-2 +1 *4 Br u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *2 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *3 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +C3H2F4 +1 *4 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 *2 C u0 p0 c0 {2,S} {5,S} {7,D} +7 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +C3H2F4-2 +1 *4 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *2 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *3 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +C3H2ClF3 +1 *4 Cl u0 p3 c0 {5,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 *2 C u0 p0 c0 {2,S} {5,S} {7,D} +7 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +C3H2ClF3-2 +1 *4 Cl u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *2 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *3 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py index a60dc6a2a0..ee3bc6aa23 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py @@ -175,3 +175,75 @@ """, ) +entry( + index = 12, + label = "C3H2BrF3 <=> C3H2BrF3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5058e+11,'s^-1'), n=0.533491, Ea=(191.066,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.20251, dn = +|- 0.0242278, dEa = +|- 0.131847 kJ/mol"""), + rank = 7, + shortDesc = """M062X-D3/jun-cc-pVTZ RRHO""", + longDesc = +""" +Calculated with Gaussian 16 using M062X with D3 dispersion and jun-cc-pVTZ basis set +barrier = 190.947 kJ/mol + +F 1.142374 1.421228 0.222554 +Br 0.2998 -1.605588 1.808404 +F 1.456428 -0.394382 -0.864311 +F -1.495381 1.139496 0.19698 +C 0.623179 0.355554 -0.24947 +C -0.75609 0.170015 -0.333055 +C -1.230603 -1.082411 -0.525959 +H -0.591708 -1.846995 -0.93513 +H -2.272469 -1.300136 -0.341214 +""", +) + +entry( + index = 13, + label = "C3H2F4 <=> C3H2F4-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.11883e+10,'s^-1'), n=0.811585, Ea=(262.426,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.30388, dn = +|- 0.0348607, dEa = +|- 0.18971 kJ/mol"""), + rank = 7, + shortDesc = """M062X-D3/jun-cc-pVTZ RRHO""", + longDesc = +""" +Calculated with Gaussian 16 using M062X with D3 dispersion and jun-cc-pVTZ basis set +barrier = 264.035 kJ/mol + +F -1.409595 -0.339058 0.651867 +F 0.031141 1.950039 0.295275 +F -0.713349 0.215038 -1.287548 +F 1.050515 -0.733828 1.595137 +C -0.402184 -0.015656 -0.064327 +C 0.910623 -0.232565 0.357283 +C 1.654059 0.843553 -0.050262 +H 1.589195 1.206386 -1.0617 +H 2.466716 1.19485 0.571355 +""", +) + +entry( + index = 14, + label = "C3H2ClF3 <=> C3H2ClF3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.69656e+11,'s^-1'), n=0.593389, Ea=(209.675,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.22321, dn = +|- 0.0264708, dEa = +|- 0.144053 kJ/mol"""), + rank = 7, + shortDesc = """M062X-D3/jun-cc-pVTZ RRHO""", + longDesc = +""" +Calculated with Gaussian 16 using M062X with D3 dispersion and jun-cc-pVTZ basis set +barrier = 209.649 kJ/mol + +F 1.142199 1.390146 0.27194 +Cl 0.26597 -1.535971 1.658129 +F 1.459617 -0.40383 -0.845094 +F -1.499556 1.14815 0.173539 +C 0.621457 0.342527 -0.234896 +C -0.757234 0.174741 -0.348122 +C -1.218927 -1.089509 -0.498158 +H -0.582957 -1.855179 -0.908855 +H -2.255039 -1.314295 -0.289684 +""", +) + From 9cc94d186891990b65a2eae186a2fcd51c5bdd56 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Fri, 10 Dec 2021 16:31:36 -0500 Subject: [PATCH 10/17] added `halogens_pdep` kinetics library --- .../libraries/halogens_pdep/dictionary.txt | 719 ++++++++++++++++++ .../libraries/halogens_pdep/reactions.py | 631 +++++++++++++++ 2 files changed, 1350 insertions(+) create mode 100644 input/kinetics/libraries/halogens_pdep/dictionary.txt create mode 100644 input/kinetics/libraries/halogens_pdep/reactions.py diff --git a/input/kinetics/libraries/halogens_pdep/dictionary.txt b/input/kinetics/libraries/halogens_pdep/dictionary.txt new file mode 100644 index 0000000000..1c20316bc5 --- /dev/null +++ b/input/kinetics/libraries/halogens_pdep/dictionary.txt @@ -0,0 +1,719 @@ +H +multiplicity 2 +1 H u1 p0 c0 + +F +multiplicity 2 +1 F u1 p3 c0 + +HF +1 F u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3F +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2(S) +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CHF +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +CH2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CF2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p1 c0 {1,S} {2,S} + +CF4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +CH2F +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CHFO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CF3O +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u1 p2 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CF2O +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p1 c0 {1,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +CFO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} + +CH3-CH2F +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CF3-CF3 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + +CF3-CHF +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CHFCF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} + +CH2CHF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH2CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2HF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +CHFCHF[Z] +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +C2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +CF2CF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} + +CH2F-CH2 +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CHF2-CH2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u1 p0 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CH3-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2F-CHF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CHF2-CHF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u1 p0 c0 {3,S} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CH2F-CF2 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CHF2-CF2 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} + +CH2CF +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CHFCH[Z] +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +CHFCF[Z] +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +CF2CH +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +CF3CO +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,D} {5,S} + +CF3CHO +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,D} {5,S} {7,S} +7 H u0 p0 c0 {6,S} + +CF2CO +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,D} {4,D} + +HCO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CF3COF +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {5,D} {6,S} + +F2 +1 F u0 p3 c0 {2,S} +2 F u0 p3 c0 {1,S} + +CH2CFO +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CHF2-CF3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} + +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CH2CFCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} + +CF3CCH +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} + +E-CHCFCF3 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u1 p0 c0 {6,D} {8,S} +8 H u0 p0 c0 {7,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +CHOCFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u1 p2 c0 {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {6,S} {8,D} +8 C u0 p0 c0 {5,S} {7,D} {9,S} +9 H u0 p0 c0 {8,S} + +CH3CFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CH3COFCF3 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {8,S} +5 O u1 p2 c0 {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} + +CF3CFCO +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {6,S} {8,D} +8 C u0 p0 c0 {5,D} {7,D} + +BR +multiplicity 2 +1 Br u1 p3 c0 + +BR2 +1 Br u0 p3 c0 {2,S} +2 Br u0 p3 c0 {1,S} + +HBR +1 Br u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +BROH +1 Br u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +BRO +multiplicity 2 +1 Br u0 p3 c0 {2,S} +2 O u1 p2 c0 {1,S} + +C2H3BR +1 Br u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CF2BR +multiplicity 2 +1 Br u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +CF2BR2 +1 Br u0 p3 c0 {5,S} +2 Br u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CL +multiplicity 2 +1 Cl u1 p3 c0 + +CL2 +1 Cl u0 p3 c0 {2,S} +2 Cl u0 p3 c0 {1,S} + +CF2CL +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +CHF2CL +1 Cl u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +HCL +1 Cl u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} + +COCL2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +CCLO +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} + +CH3CHCL +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H3CL +1 Cl u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH2CLCHCL +multiplicity 2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CHCLCHCL +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CH3CCL2 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2CCL2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2CL3 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 Cl u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u1 p0 c0 {3,S} {4,D} + +C2CL2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +CF3CL +1 Cl u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CF2CL2 +1 Cl u0 p3 c0 {5,S} +2 Cl u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CCL2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 C u0 p1 c0 {1,S} {2,S} + +CFCL2 +multiplicity 2 +1 Cl u0 p3 c0 {4,S} +2 Cl u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} + +FCL +1 Cl u0 p3 c0 {2,S} +2 F u0 p3 c0 {1,S} + +CFCLO +1 Cl u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +HOCL +1 Cl u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +CLOO +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} + +CH3CL +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2CL2 +1 Cl u0 p3 c0 {3,S} +2 Cl u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CH2CL +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CHCLCH +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/libraries/halogens_pdep/reactions.py b/input/kinetics/libraries/halogens_pdep/reactions.py new file mode 100644 index 0000000000..d7d176e52f --- /dev/null +++ b/input/kinetics/libraries/halogens_pdep/reactions.py @@ -0,0 +1,631 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "halogens pdep reaction library" +shortDesc = "pressure dependent reactions involving one or more halogen atoms (F,Cl,Br)" +longDesc = """ +Sources: + +CH3Cl +Pelucchi M, Cavallotti C, Frassoldati A, Ranzi E, Glarborg P, Faravelli T. +Theoretical and kinetic modeling study of chloromethane (CH3Cl) pyrolysis and oxidation. +Int J Chem Kinet. 2021;53:403-418 +https://doi.org/10.1002/kin.21452 + +2-BTP +Burgess, D. R., Babushok, V. I., Linteris, G. T., & Manion, J. A. (2015). +A Chemical Kinetic Mechanism for 2-Bromo-3,3,3-trifluoropropene (2-BTP) Flame Inhibition. +International Journal of Chemical Kinetics, 47(9), 533?563. https://doi.org/10.1002/kin.20923 +Obtained from https://onlinelibrary.wiley.com/doi/full/10.1002/kin.20923 + +NIST HFC mech +Valeri I. Babushok, Michael J. Hegetschweiler, Gregory T. Linteris, Donald R. Burgess, Jr., Jeffrey A. Manion, Robert R. Burrell, Michael J. Hegetschweiler +Obtained via email from Gregory T. Linteris (NIST) at the 11th U. S. National Combustion Meeting +Model for C1-C2 Hydrofluorocarbon (HFC) combustion of refrigerants + +HFO-1234yf +Craig D. Needham, Phillip R. Westmoreland, +Combustion and flammability chemistry for the refrigerant HFO-1234yf (2,3,3,3-tetrafluroropropene),Combustion and Flame, Volume 184, 2017, Pages 176-185, +ISSN 0010-2180,https://doi.org/10.1016/j.combustflame.2017.06.004. + +CF2BrCl +Olivier Mathieu, Charles Keesee, Claire Gregoire, and Eric L. Petersen +Experimental and Chemical Kinetics Study of the Effects of Halon 1211 (CF2BrCl) on the Laminar Flame Speed and Ignition of Light Hydrocarbons +The Journal of Physical Chemistry A 2015 119 (28), 7611-7626 +DOI: 10.1021/acs.jpca.5b00959 +""" +autoGenerated=False +entry( + index = 0, + label = "H + F <=> HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.7e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 1, + label = "CH3F <=> CH2(S) + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 2, + label = "CHF + HF <=> CH2F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 3, + label = "CHF3 <=> CF2 + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.0484e+32,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 4, + label = "CF4 <=> CF3 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.31e+16,'s^-1'), n=0, Ea=(128940,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 5, + label = "CF3 <=> CF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 6, + label = "CH2F + O2 <=> CHFO + OH", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.33e+10,'cm^3/(mol*s)'), n=0.9, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.1e+25,'cm^6/(mol^2*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1000,'K'), T1=(70,'K'), T2=(1700,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 7, + label = "CF3O <=> CF2O + F", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 8, + label = "CF2 <=> CF + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 9, + label = "CHFO <=> CO + HF", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 10, + label = "CO + F <=> CFO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 18.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 11, + label = "CH3-CH2F <=> C2H4 + HF", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.83e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+68,'cm^3/(mol*s)'), n=-14.94, Ea=(75710,'cal/mol'), T0=(1,'K')), alpha=0.652, T3=(10,'K'), T1=(1496,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 12, + label = "CF3 + CF3 <=> CF3-CF3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 13, + label = "CF3-CHF <=> CHFCF2 + F", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 14, + label = "CH2CHF <=> C2H2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.03e+14,'s^-1'), n=0, Ea=(73505,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.49e+16,'cm^3/(mol*s)'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 15, + label = "CH2CF2 <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 16, + label = "CHFCHF[Z] <=> C2HF + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 17, + label = "CHFCF2 <=> C2F2 + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 18, + label = "CF2CF2 <=> CF2 + CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(68070,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 19, + label = "CH2CHF + H <=> CH2F-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 20, + label = "CH2CHF + H <=> CH3-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 21, + label = "CH2CF2 + H <=> CHF2-CH2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 22, + label = "CH2CF2 + H <=> CH3-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 23, + label = "CHFCHF[Z] + H <=> CH2F-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 24, + label = "CHFCF2 + H <=> CHF2-CHF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 25, + label = "CHFCF2 + H <=> CH2F-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 26, + label = "CF2CF2 + H <=> CHF2-CF2", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 27, + label = "C2HF + H <=> CH2CF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 28, + label = "C2HF + H <=> CHFCH[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 29, + label = "C2F2 + H <=> CHFCF[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 30, + label = "C2HF + F <=> CF2CH", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 31, + label = "C2HF + F <=> CHFCF[Z]", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 32, + label = "CF3CO <=> CF3 + CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 33, + label = "CF3CHO <=> CF2CO + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 34, + label = "CF3CHO <=> CF3 + HCO", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 35, + label = "CF3COF <=> CF3 + CFO", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 36, + label = "F + F <=> F2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 37, + label = "CH2CFO <=> CH2F + CO", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2e+16,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + shortDesc = """From NIST HFC mech""", +) + +entry( + index = 38, + label = "CH3-CHF2 <=> CH2CHF + HF", + degeneracy = 1.0, + kinetics = PDepArrhenius(pressures=([1,2,3],'atm'), arrhenius=[Arrhenius(A=(1.6e+14,'s^-1'), n=0, Ea=(63800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(64700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+14,'s^-1'), n=0, Ea=(65100,'cal/mol'), T0=(1,'K'))]), + shortDesc = """From CH2F2 Kinetics Library""", +) + +entry( + index = 39, + label = "CHF2-CF3 <=> CHF2 + CF3", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.53e+17,'s^-1'), n=0, Ea=(97470,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.22e+18,'cm^3/(mol*s)'), n=0, Ea=(53538,'cal/mol'), T0=(1,'K')), alpha=0.04, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CH2F2 Kinetics Library""", +) + +entry( + index = 40, + label = "CH2CF + CF3 <=> CH2CFCF3", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.812e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.526e+18,'cm^6/(mol^2*s)'), n=-14.527, Ea=(9004,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From HFO-1234yf mech""", +) + +entry( + index = 41, + label = "CH2CFCF3 <=> CF3CCH + HF", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.568e+10,'s^-1'), n=1.209, Ea=(79606,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.663e+47,'cm^3/(mol*s)'), n=-15.43, Ea=(88107,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From HFO-1234yf mech""", +) + +entry( + index = 42, + label = "E-CHCFCF3 + O <=> CHOCFCF3", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.581e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.775e+31,'cm^6/(mol^2*s)'), n=-17.096, Ea=(9613,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From HFO-1234yf mech""", +) + +entry( + index = 44, + label = "CH3CFCF3 + O <=> CH3COFCF3", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.704e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.389e+39,'cm^6/(mol^2*s)'), n=-19.805, Ea=(12618,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From HFO-1234yf mech""", +) + +entry( + index = 45, + label = "CF3CFCO + H <=> CHOCFCF3", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.359e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.595e+15,'cm^6/(mol^2*s)'), n=-13.955, Ea=(4591,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From HFO-1234yf mech""", +) + +entry( + index = 46, + label = "BR + BR <=> BR2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.92e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1700,'cal/mol'), T0=(1,'K')), efficiencies={'BrBr': 14.0, 'C': 1.5, 'FC(F)(F)Br': 3.0, 'O': 5.4, 'O=C=O': 2.3, '[C-]#[O+]': 1.15, '[O][O]': 1.15}), + shortDesc = """From 2-BTP mech""", +) + +entry( + index = 47, + label = "H + BR <=> HBR", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From 2-BTP mech""", +) + +entry( + index = 48, + label = "BROH <=> OH + BR", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(48733,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+22,'cm^3/(mol*s)'), n=-1.52, Ea=(51140,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From 2-BTP mech""", +) + +entry( + index = 49, + label = "BR + O <=> BRO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From 2-BTP mech""", +) + +entry( + index = 50, + label = "C2H3BR <=> C2H2 + HBR", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8.2e+18,'cm^3/(mol*s)'), n=0, Ea=(59750,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From 2-BTP mech""", +) + +entry( + index = 51, + label = "CF2BR + BR <=> CF2BR2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", + longDesc = """Horwitz et al. J Chem Phys 74 1981 5008""", +) + +entry( + index = 52, + label = "CL + CL <=> CL2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1790,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CF2BrCl Kinetics Library""", + longDesc = """Allendorf 2001""", +) + +entry( + index = 53, + label = "H + CF2CL <=> CHF2CL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.01e+13,'cm^6/(mol^2*s)'), n=0, Ea=(3990,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 54, + label = "H + CL <=> HCL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.3e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(-2000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 55, + label = "COCL2 <=> CCLO + CL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+16,'cm^3/(mol*s)'), n=0, Ea=(75500,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 56, + label = "CH3CHCL <=> C2H3CL + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 57, + label = "CH2CLCHCL <=> CHCLCHCL + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 58, + label = "CH3CCL2 <=> CH2CCL2 + H", + degeneracy = 1.0, + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 59, + label = "C2CL3 <=> C2CL2 + CL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8e+14,'cm^3/(mol*s)'), n=0, Ea=(28000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 60, + label = "CF3CL <=> CF3 + CL", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(7.24e+19,'s^-1'), n=-1.1, Ea=(92090,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.81e+24,'cm^3/(mol*s)'), n=-10.83, Ea=(101000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 61, + label = "CF2CL2 <=> CL + CF2CL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8.07e+16,'cm^3/(mol*s)'), n=0, Ea=(63000,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 62, + label = "CL + CF2 <=> CF2CL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.6e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 63, + label = "F + CCL2 <=> CFCL2", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.5e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 64, + label = "FCL <=> F + CL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(57500,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 65, + label = "CFO + CL <=> CFCLO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 66, + label = "CCLO + F <=> CFCLO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 67, + label = "BR + CF2 <=> CF2BR", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.6e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CF2BrCl Kinetics Library""", +) + +entry( + index = 68, + label = "OH + CL <=> HOCL", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+19,'cm^6/(mol^2*s)'), n=-1.43, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CH3Cl Kinetics Library""", +) + +entry( + index = 69, + label = "O2 + CL <=> CLOO", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+28,'cm^6/(mol^2*s)'), n=-5.34, Ea=(1341,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CH3Cl Kinetics Library""", +) + +entry( + index = 70, + label = "CO + CL <=> CCLO", + degeneracy = 1.0, + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+24,'cm^6/(mol^2*s)'), n=-3.8, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CH3Cl Kinetics Library""", +) + +entry( + index = 71, + label = "CH3CL <=> CH3 + CL", + degeneracy = 1.0, + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,20,50],'atm'), arrhenius=[Arrhenius(A=(1.218e+44,'s^-1'), n=-9.175, Ea=(94303.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.283e+44,'s^-1'), n=-9.011, Ea=(95477.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.534e+44,'s^-1'), n=-8.887, Ea=(95909.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.219e+44,'s^-1'), n=-8.837, Ea=(96706.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.018e+44,'s^-1'), n=-8.58, Ea=(96837,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.327e+43,'s^-1'), n=-8.246, Ea=(96882.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.272e+42,'s^-1'), n=-7.857, Ea=(97025.6,'cal/mol'), T0=(1,'K'))]), + shortDesc = """From CH3Cl Kinetics Library""", +) + +entry( + index = 72, + label = "CH2CL2 <=> CH2CL + CL", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.3e+16,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=0, Ea=(56400,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CH3Cl Kinetics Library""", +) + +entry( + index = 73, + label = "C2H3CL <=> C2H2 + HCL", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.3e+16,'cm^3/(mol*s)'), n=0, Ea=(48700,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CH3Cl Kinetics Library""", +) + +entry( + index = 74, + label = "C2H2 + CL <=> CHCLCH", + degeneracy = 1.0, + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.8e+16,'cm^3/(mol*s)'), n=-1.04, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.9e+23,'cm^6/(mol^2*s)'), n=-2.09, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + shortDesc = """From CH3Cl Kinetics Library""", +) + From dc369bde3f1bdaf6e53bad272ca49387a1f6e80c Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Fri, 17 Dec 2021 13:47:16 -0500 Subject: [PATCH 11/17] regen BM rules for halogen families with new fitting algorithm --- .../kinetics/families/Br_Abstraction/rules.py | 3880 +++---- .../kinetics/families/Cl_Abstraction/rules.py | 9356 ++++++++--------- .../families/Disproportionation-Y/rules.py | 654 +- .../kinetics/families/F_Abstraction/rules.py | 3198 +++--- .../XY_Addition_MultipleBond/rules.py | 678 +- .../XY_elimination_hydroxyl/groups.py | 17 - .../families/XY_elimination_hydroxyl/rules.py | 271 +- .../halocarbene_CO_dimerization/rules.py | 14 +- .../halocarbene_recombination/rules.py | 250 +- .../families/intra_halogen_migration/rules.py | 252 +- 10 files changed, 9269 insertions(+), 9301 deletions(-) diff --git a/input/kinetics/families/Br_Abstraction/rules.py b/input/kinetics/families/Br_Abstraction/rules.py index 122a645ce4..f32bea48fa 100644 --- a/input/kinetics/families/Br_Abstraction/rules.py +++ b/input/kinetics/families/Br_Abstraction/rules.py @@ -24,4604 +24,4604 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(2.27679e+10,'m^3/(mol*s)'), n=-0.983935, w0=(287334,'J/mol'), E0=(64487.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.17581410179615745, var=9.52795296508157, Tref=1000.0, N=192, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 192 training reactions at node Root - Total Standard Deviation in ln(k): 6.629836399734354"""), + kinetics = ArrheniusBM(A=(6.43559e+07,'m^3/(mol*s)'), n=-0.156922, w0=(288.01,'kJ/mol'), E0=(61.6133,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.16118635182028776, var=9.994861125437609, Tref=1000.0, N=200, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 200 training reactions at node Root + Total Standard Deviation in ln(k): 6.7428906719939405"""), rank = 11, - shortDesc = """BM rule fitted to 192 training reactions at node Root -Total Standard Deviation in ln(k): 6.629836399734354""", + shortDesc = """BM rule fitted to 200 training reactions at node Root +Total Standard Deviation in ln(k): 6.7428906719939405""", longDesc = """ -BM rule fitted to 192 training reactions at node Root -Total Standard Deviation in ln(k): 6.629836399734354 +BM rule fitted to 200 training reactions at node Root +Total Standard Deviation in ln(k): 6.7428906719939405 """, ) entry( index = 2, label = "Root_1R->H", - kinetics = ArrheniusBM(A=(1.98363e+06,'m^3/(mol*s)'), n=0.181283, w0=(317796,'J/mol'), E0=(66363.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09337125855213854, var=2.656566859659815, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_1R->H',), comment="""BM rule fitted to 36 training reactions at node Root_1R->H - Total Standard Deviation in ln(k): 3.5021144574155345"""), + kinetics = ArrheniusBM(A=(3386.46,'m^3/(mol*s)'), n=0.944666, w0=(318.097,'kJ/mol'), E0=(59.1439,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5503919267812694, var=3.480057901773251, Tref=1000.0, N=38, data_mean=0.0, correlation='Root_1R->H',), comment="""BM rule fitted to 38 training reactions at node Root_1R->H + Total Standard Deviation in ln(k): 5.122710193934974"""), rank = 11, - shortDesc = """BM rule fitted to 36 training reactions at node Root_1R->H -Total Standard Deviation in ln(k): 3.5021144574155345""", + shortDesc = """BM rule fitted to 38 training reactions at node Root_1R->H +Total Standard Deviation in ln(k): 5.122710193934974""", longDesc = """ -BM rule fitted to 36 training reactions at node Root_1R->H -Total Standard Deviation in ln(k): 3.5021144574155345 +BM rule fitted to 38 training reactions at node Root_1R->H +Total Standard Deviation in ln(k): 5.122710193934974 """, ) entry( index = 3, - label = "Root_N-1R->H", - kinetics = ArrheniusBM(A=(3.07227e+16,'m^3/(mol*s)'), n=-2.78777, w0=(280304,'J/mol'), E0=(74942.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.27934103688608586, var=10.553971667687781, Tref=1000.0, N=156, data_mean=0.0, correlation='Root_N-1R->H',), comment="""BM rule fitted to 156 training reactions at node Root_N-1R->H - Total Standard Deviation in ln(k): 7.214620057187144"""), + label = "Root_1R->H_3R->C", + kinetics = ArrheniusBM(A=(2.23878e-10,'m^3/(mol*s)'), n=4.67771, w0=(323.5,'kJ/mol'), E0=(0.193436,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.2260281451463118, var=0.9071756895127708, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_1R->H_3R->C',), comment="""BM rule fitted to 31 training reactions at node Root_1R->H_3R->C + Total Standard Deviation in ln(k): 4.989898107653222"""), rank = 11, - shortDesc = """BM rule fitted to 156 training reactions at node Root_N-1R->H -Total Standard Deviation in ln(k): 7.214620057187144""", + shortDesc = """BM rule fitted to 31 training reactions at node Root_1R->H_3R->C +Total Standard Deviation in ln(k): 4.989898107653222""", longDesc = """ -BM rule fitted to 156 training reactions at node Root_N-1R->H -Total Standard Deviation in ln(k): 7.214620057187144 +BM rule fitted to 31 training reactions at node Root_1R->H_3R->C +Total Standard Deviation in ln(k): 4.989898107653222 """, ) entry( index = 4, - label = "Root_1R->H_3R->C", - kinetics = ArrheniusBM(A=(2.44308e-12,'m^3/(mol*s)'), n=5.46251, w0=(323500,'J/mol'), E0=(15051.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2168405384925515, var=0.920959263470726, Tref=1000.0, N=29, data_mean=0.0, correlation='Root_1R->H_3R->C',), comment="""BM rule fitted to 29 training reactions at node Root_1R->H_3R->C - Total Standard Deviation in ln(k): 2.4687020175151537"""), + label = "Root_1R->H_3R->C_3C-u1", + kinetics = ArrheniusBM(A=(3.45311e-10,'m^3/(mol*s)'), n=4.58593, w0=(323.5,'kJ/mol'), E0=(13.1441,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.2663341396512773, var=0.7929275046285716, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1',), comment="""BM rule fitted to 25 training reactions at node Root_1R->H_3R->C_3C-u1 + Total Standard Deviation in ln(k): 4.966890026846542"""), rank = 11, - shortDesc = """BM rule fitted to 29 training reactions at node Root_1R->H_3R->C -Total Standard Deviation in ln(k): 2.4687020175151537""", + shortDesc = """BM rule fitted to 25 training reactions at node Root_1R->H_3R->C_3C-u1 +Total Standard Deviation in ln(k): 4.966890026846542""", longDesc = """ -BM rule fitted to 29 training reactions at node Root_1R->H_3R->C -Total Standard Deviation in ln(k): 2.4687020175151537 +BM rule fitted to 25 training reactions at node Root_1R->H_3R->C_3C-u1 +Total Standard Deviation in ln(k): 4.966890026846542 """, ) entry( index = 5, - label = "Root_1R->H_N-3R->C", - kinetics = ArrheniusBM(A=(1.05603,'m^3/(mol*s)'), n=2.32493, w0=(294167,'J/mol'), E0=(29416.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04682963148057531, var=0.8343115742894281, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R->H_N-3R->C',), comment="""BM rule fitted to 7 training reactions at node Root_1R->H_N-3R->C - Total Standard Deviation in ln(k): 1.9488005948115545"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.04155e-10,'m^3/(mol*s)'), n=4.59588, w0=(323.5,'kJ/mol'), E0=(12.4803,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.298726004402836, var=0.8126025989525971, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R',), comment="""BM rule fitted to 23 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R + Total Standard Deviation in ln(k): 5.070288532343017"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_1R->H_N-3R->C -Total Standard Deviation in ln(k): 1.9488005948115545""", + shortDesc = """BM rule fitted to 23 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 5.070288532343017""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_1R->H_N-3R->C -Total Standard Deviation in ln(k): 1.9488005948115545 +BM rule fitted to 23 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 5.070288532343017 """, ) entry( index = 6, - label = "Root_N-1R->H_3R->H", - kinetics = ArrheniusBM(A=(355631,'m^3/(mol*s)'), n=0.777051, w0=(317796,'J/mol'), E0=(52184.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05885087003189327, var=0.6078015438566834, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_N-1R->H_3R->H',), comment="""BM rule fitted to 36 training reactions at node Root_N-1R->H_3R->H - Total Standard Deviation in ln(k): 1.7107906108043205"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C", + kinetics = ArrheniusBM(A=(9.83308e-06,'m^3/(mol*s)'), n=3.53062, w0=(323.5,'kJ/mol'), E0=(39.6535,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6545797850109607, var=0.6239755520051671, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C + Total Standard Deviation in ln(k): 3.228255627866072"""), rank = 11, - shortDesc = """BM rule fitted to 36 training reactions at node Root_N-1R->H_3R->H -Total Standard Deviation in ln(k): 1.7107906108043205""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C +Total Standard Deviation in ln(k): 3.228255627866072""", longDesc = """ -BM rule fitted to 36 training reactions at node Root_N-1R->H_3R->H -Total Standard Deviation in ln(k): 1.7107906108043205 +BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C +Total Standard Deviation in ln(k): 3.228255627866072 """, ) entry( index = 7, - label = "Root_N-1R->H_N-3R->H", - kinetics = ArrheniusBM(A=(2.34827e+07,'m^3/(mol*s)'), n=-0.204194, w0=(269056,'J/mol'), E0=(55003.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1433139282765473, var=12.3709890338907, Tref=1000.0, N=120, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H',), comment="""BM rule fitted to 120 training reactions at node Root_N-1R->H_N-3R->H - Total Standard Deviation in ln(k): 7.411223018027715"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.42001e-07,'m^3/(mol*s)'), n=3.98305, w0=(323.5,'kJ/mol'), E0=(39.8777,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7687874385928474, var=1.1173949680539925, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R + Total Standard Deviation in ln(k): 4.050770125916972"""), rank = 11, - shortDesc = """BM rule fitted to 120 training reactions at node Root_N-1R->H_N-3R->H -Total Standard Deviation in ln(k): 7.411223018027715""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R +Total Standard Deviation in ln(k): 4.050770125916972""", longDesc = """ -BM rule fitted to 120 training reactions at node Root_N-1R->H_N-3R->H -Total Standard Deviation in ln(k): 7.411223018027715 +BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R +Total Standard Deviation in ln(k): 4.050770125916972 """, ) entry( index = 8, - label = "Root_1R->H_3R->C_3C-u1", - kinetics = ArrheniusBM(A=(7.24651e-12,'m^3/(mol*s)'), n=5.30712, w0=(323500,'J/mol'), E0=(22065.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.20246964340952164, var=0.8811436270150597, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1',), comment="""BM rule fitted to 25 training reactions at node Root_1R->H_3R->C_3C-u1 - Total Standard Deviation in ln(k): 2.3905474972887477"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(6.71691e-14,'m^3/(mol*s)'), n=6.161, w0=(323.5,'kJ/mol'), E0=(33.773,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 25 training reactions at node Root_1R->H_3R->C_3C-u1 -Total Standard Deviation in ln(k): 2.3905474972887477""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 25 training reactions at node Root_1R->H_3R->C_3C-u1 -Total Standard Deviation in ln(k): 2.3905474972887477 +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 9, - label = "Root_1R->H_3R->C_N-3C-u1", - kinetics = ArrheniusBM(A=(0.525082,'m^3/(mol*s)'), n=2.16219, w0=(323500,'J/mol'), E0=(39837.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.002363559055877691, var=1.787066878887757, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1',), comment="""BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_N-3C-u1 - Total Standard Deviation in ln(k): 2.685892915431505"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C", + kinetics = ArrheniusBM(A=(1.24649e-08,'m^3/(mol*s)'), n=4.09983, w0=(323.5,'kJ/mol'), E0=(26.6213,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.1255894406083837, var=1.0813026725236283, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C',), comment="""BM rule fitted to 20 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C + Total Standard Deviation in ln(k): 4.9127520645118095"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_N-3C-u1 -Total Standard Deviation in ln(k): 2.685892915431505""", + shortDesc = """BM rule fitted to 20 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C +Total Standard Deviation in ln(k): 4.9127520645118095""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_N-3C-u1 -Total Standard Deviation in ln(k): 2.685892915431505 +BM rule fitted to 20 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C +Total Standard Deviation in ln(k): 4.9127520645118095 """, ) entry( index = 10, - label = "Root_1R->H_N-3R->C_Ext-3BrClHO-R", - kinetics = ArrheniusBM(A=(0.0107059,'m^3/(mol*s)'), n=2.94962, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05088746898130236, var=1.783656615851116, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_N-3R->C_Ext-3BrClHO-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R - Total Standard Deviation in ln(k): 2.8052539851153004"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br", + kinetics = ArrheniusBM(A=(0.00759771,'m^3/(mol*s)'), n=2.37782, w0=(323.5,'kJ/mol'), E0=(49.4471,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7095752825022102, var=0.2701047296001838, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br + Total Standard Deviation in ln(k): 2.824745381331985"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R -Total Standard Deviation in ln(k): 2.8052539851153004""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br +Total Standard Deviation in ln(k): 2.824745381331985""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R -Total Standard Deviation in ln(k): 2.8052539851153004 +BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br +Total Standard Deviation in ln(k): 2.824745381331985 """, ) entry( index = 11, - label = "Root_1R->H_N-3R->C_3BrClHO-u1", - kinetics = ArrheniusBM(A=(383.832,'m^3/(mol*s)'), n=1.50809, w0=(288323,'J/mol'), E0=(28832.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03967429217952225, var=3.4391785705942346, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_N-3R->C_3BrClHO-u1',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1 - Total Standard Deviation in ln(k): 3.8174698495568773"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.00114784,'m^3/(mol*s)'), n=2.63117, w0=(323.5,'kJ/mol'), E0=(47.4281,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8325170106585299, var=0.5684410224924069, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R + Total Standard Deviation in ln(k): 3.603221853037736"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1 -Total Standard Deviation in ln(k): 3.8174698495568773""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R +Total Standard Deviation in ln(k): 3.603221853037736""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1 -Total Standard Deviation in ln(k): 3.8174698495568773 +BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R +Total Standard Deviation in ln(k): 3.603221853037736 """, ) entry( index = 12, - label = "Root_1R->H_N-3R->C_N-3BrClHO-u1", - kinetics = ArrheniusBM(A=(104.591,'m^3/(mol*s)'), n=1.68113, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_N-3BrClHO-u1',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_N-3BrClHO-u1 + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.00198848,'m^3/(mol*s)'), n=2.53388, w0=(323.5,'kJ/mol'), E0=(49.2158,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_N-3BrClHO-u1 + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_N-3BrClHO-u1 +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 13, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(1.09407,'m^3/(mol*s)'), n=2.40586, w0=(323500,'J/mol'), E0=(38748.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0159328180068142, var=0.5856688571123184, Tref=1000.0, N=29, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C',), comment="""BM rule fitted to 29 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 1.574236009056873"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br", + kinetics = ArrheniusBM(A=(4.81985e-06,'m^3/(mol*s)'), n=3.36991, w0=(323.5,'kJ/mol'), E0=(37.0653,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.0280890328583094, var=1.2094765192806365, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br',), comment="""BM rule fitted to 17 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br + Total Standard Deviation in ln(k): 4.787869788788029"""), rank = 11, - shortDesc = """BM rule fitted to 29 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 1.574236009056873""", + shortDesc = """BM rule fitted to 17 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br +Total Standard Deviation in ln(k): 4.787869788788029""", longDesc = """ -BM rule fitted to 29 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 1.574236009056873 +BM rule fitted to 17 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br +Total Standard Deviation in ln(k): 4.787869788788029 """, ) entry( index = 14, - label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(1691.93,'m^3/(mol*s)'), n=1.51832, w0=(294167,'J/mol'), E0=(29416.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.011245487822828325, var=1.348216547327026, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 2.3560075708137993"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl", + kinetics = ArrheniusBM(A=(0.00328889,'m^3/(mol*s)'), n=2.58868, w0=(323.5,'kJ/mol'), E0=(47.9555,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7290756964313243, var=6.447853774887535, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl + Total Standard Deviation in ln(k): 6.9223969817628435"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 2.3560075708137993""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl +Total Standard Deviation in ln(k): 6.9223969817628435""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 2.3560075708137993 +BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl +Total Standard Deviation in ln(k): 6.9223969817628435 """, ) entry( index = 15, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(9.90849e+07,'m^3/(mol*s)'), n=-0.419281, w0=(278857,'J/mol'), E0=(62408.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.17413570880241505, var=6.2158299118174245, Tref=1000.0, N=92, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C',), comment="""BM rule fitted to 92 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 5.4356454280361515"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.0183772,'m^3/(mol*s)'), n=2.48777, w0=(323.5,'kJ/mol'), E0=(49.4109,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8303824706236708, var=1.2144909747653172, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R + Total Standard Deviation in ln(k): 4.295685282342983"""), rank = 11, - shortDesc = """BM rule fitted to 92 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 5.4356454280361515""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 4.295685282342983""", longDesc = """ -BM rule fitted to 92 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 5.4356454280361515 +BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 4.295685282342983 """, ) entry( index = 16, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(7.61275e-14,'m^3/(mol*s)'), n=6.00952, w0=(236855,'J/mol'), E0=(-41225.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.8167411992965796, var=12.557082135346782, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C',), comment="""BM rule fitted to 28 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 14.181213089590988"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.0063045,'m^3/(mol*s)'), n=2.56274, w0=(323.5,'kJ/mol'), E0=(48.0337,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 28 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 14.181213089590988""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 28 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 14.181213089590988 +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 17, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R", - kinetics = ArrheniusBM(A=(7.69536e-12,'m^3/(mol*s)'), n=5.29465, w0=(323500,'J/mol'), E0=(22195.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.20736354858000752, var=0.9138844272716529, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R',), comment="""BM rule fitted to 23 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R - Total Standard Deviation in ln(k): 2.437486600293049"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl", + kinetics = ArrheniusBM(A=(3.29732e-09,'m^3/(mol*s)'), n=4.26904, w0=(323.5,'kJ/mol'), E0=(23.8543,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.173119419353875, var=0.7994201868215671, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl',), comment="""BM rule fitted to 14 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl + Total Standard Deviation in ln(k): 4.739975890127031"""), rank = 11, - shortDesc = """BM rule fitted to 23 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R -Total Standard Deviation in ln(k): 2.437486600293049""", + shortDesc = """BM rule fitted to 14 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl +Total Standard Deviation in ln(k): 4.739975890127031""", longDesc = """ -BM rule fitted to 23 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R -Total Standard Deviation in ln(k): 2.437486600293049 +BM rule fitted to 14 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl +Total Standard Deviation in ln(k): 4.739975890127031 """, ) entry( index = 18, - label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R", - kinetics = ArrheniusBM(A=(1.63424,'m^3/(mol*s)'), n=1.95806, w0=(323500,'J/mol'), E0=(38998.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.007086042747752114, var=2.859741556579387, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R - Total Standard Deviation in ln(k): 3.407965588979388"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R", + kinetics = ArrheniusBM(A=(7.3812e-07,'m^3/(mol*s)'), n=3.52927, w0=(323.5,'kJ/mol'), E0=(33.3916,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.1374945083689458, var=0.7766342913159477, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R',), comment="""BM rule fitted to 8 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R + Total Standard Deviation in ln(k): 4.624736416508559"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R -Total Standard Deviation in ln(k): 3.407965588979388""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R +Total Standard Deviation in ln(k): 4.624736416508559""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R -Total Standard Deviation in ln(k): 3.407965588979388 +BM rule fitted to 8 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R +Total Standard Deviation in ln(k): 4.624736416508559 """, ) entry( index = 19, - label = "Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(0.00073902,'m^3/(mol*s)'), n=3.38055, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.5200745748538014, var=4.49275642323657, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 8.068544036863248"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(0.00101353,'m^3/(mol*s)'), n=2.63217, w0=(323.5,'kJ/mol'), E0=(46.6266,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8115135714486373, var=0.1761901516924456, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl + Total Standard Deviation in ln(k): 2.8804665844639548"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 8.068544036863248""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl +Total Standard Deviation in ln(k): 2.8804665844639548""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 8.068544036863248 +BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl +Total Standard Deviation in ln(k): 2.8804665844639548 """, ) entry( index = 20, - label = "Root_1R->H_N-3R->C_3BrClHO-u1_3BrClHO->Br", - kinetics = ArrheniusBM(A=(32771.6,'m^3/(mol*s)'), n=1.02226, w0=(276000,'J/mol'), E0=(27600,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_3BrClHO-u1_3BrClHO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_3BrClHO->Br + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl_Ext-4CF-R", + kinetics = ArrheniusBM(A=(0.012647,'m^3/(mol*s)'), n=2.30939, w0=(323.5,'kJ/mol'), E0=(50.6518,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl_Ext-4CF-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl_Ext-4CF-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_3BrClHO->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl_Ext-4CF-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_3BrClHO->Br +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl_Ext-4CF-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 21, - label = "Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br", - kinetics = ArrheniusBM(A=(383.342,'m^3/(mol*s)'), n=1.50784, w0=(294485,'J/mol'), E0=(29448.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.14113569273627924, var=2.8628671744052863, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br - Total Standard Deviation in ln(k): 3.7466259248254445"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(5.69893e-06,'m^3/(mol*s)'), n=3.2743, w0=(323.5,'kJ/mol'), E0=(35.765,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.1486742588044867, var=1.0978121308689917, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl',), comment="""BM rule fitted to 6 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl + Total Standard Deviation in ln(k): 4.986608084620623"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br -Total Standard Deviation in ln(k): 3.7466259248254445""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 4.986608084620623""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br -Total Standard Deviation in ln(k): 3.7466259248254445 +BM rule fitted to 6 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 4.986608084620623 """, ) entry( index = 22, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0", - kinetics = ArrheniusBM(A=(7.54353e-05,'m^3/(mol*s)'), n=3.68707, w0=(323500,'J/mol'), E0=(28161.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.09493398414988284, var=0.4658594684837088, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0',), comment="""BM rule fitted to 25 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0 - Total Standard Deviation in ln(k): 1.6068374468667326"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F", + kinetics = ArrheniusBM(A=(0.000285184,'m^3/(mol*s)'), n=2.79633, w0=(323.5,'kJ/mol'), E0=(43.9995,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.0572948147686656, var=0.96256021380983, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F + Total Standard Deviation in ln(k): 4.623368288450273"""), rank = 11, - shortDesc = """BM rule fitted to 25 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0 -Total Standard Deviation in ln(k): 1.6068374468667326""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F +Total Standard Deviation in ln(k): 4.623368288450273""", longDesc = """ -BM rule fitted to 25 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0 -Total Standard Deviation in ln(k): 1.6068374468667326 +BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F +Total Standard Deviation in ln(k): 4.623368288450273 """, ) entry( index = 23, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0", - kinetics = ArrheniusBM(A=(348506,'m^3/(mol*s)'), n=0.564412, w0=(323500,'J/mol'), E0=(43173.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05347247452109321, var=1.1096892032489478, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0 - Total Standard Deviation in ln(k): 2.246176700885173"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-4CF-R", + kinetics = ArrheniusBM(A=(0.0454822,'m^3/(mol*s)'), n=2.13705, w0=(323.5,'kJ/mol'), E0=(51.7141,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-4CF-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-4CF-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0 -Total Standard Deviation in ln(k): 2.246176700885173""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-4CF-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0 -Total Standard Deviation in ln(k): 2.246176700885173 +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-4CF-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 24, - label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_1BrClO->Cl", - kinetics = ArrheniusBM(A=(381135,'m^3/(mol*s)'), n=0.513067, w0=(290420,'J/mol'), E0=(29042,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_1BrClO->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_1BrClO->Cl + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.17187e-08,'m^3/(mol*s)'), n=3.99558, w0=(323.5,'kJ/mol'), E0=(32.2386,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_1BrClO->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_1BrClO->Cl +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 25, - label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl", - kinetics = ArrheniusBM(A=(717.402,'m^3/(mol*s)'), n=1.69038, w0=(294792,'J/mol'), E0=(29479.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.011966567967005319, var=0.5437046947403953, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl - Total Standard Deviation in ln(k): 1.508284905576342"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F", + kinetics = ArrheniusBM(A=(0.000109753,'m^3/(mol*s)'), n=2.89733, w0=(323.5,'kJ/mol'), E0=(37.2892,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.038089464470325, var=2.719173199512671, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F + Total Standard Deviation in ln(k): 5.914056229773974"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl -Total Standard Deviation in ln(k): 1.508284905576342""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F +Total Standard Deviation in ln(k): 5.914056229773974""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl -Total Standard Deviation in ln(k): 1.508284905576342 +BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F +Total Standard Deviation in ln(k): 5.914056229773974 """, ) entry( index = 26, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1", - kinetics = ArrheniusBM(A=(2.53445e+07,'m^3/(mol*s)'), n=-0.253756, w0=(279589,'J/mol'), E0=(61855.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16557750971200746, var=6.002483268947115, Tref=1000.0, N=86, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1',), comment="""BM rule fitted to 86 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1 - Total Standard Deviation in ln(k): 5.327617988190518"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-4CF-R", + kinetics = ArrheniusBM(A=(0.0276483,'m^3/(mol*s)'), n=2.38592, w0=(323.5,'kJ/mol'), E0=(47.342,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-4CF-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-4CF-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 86 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1 -Total Standard Deviation in ln(k): 5.327617988190518""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-4CF-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 86 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1 -Total Standard Deviation in ln(k): 5.327617988190518 +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-4CF-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 27, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1", - kinetics = ArrheniusBM(A=(16595.1,'m^3/(mol*s)'), n=0.87482, w0=(268367,'J/mol'), E0=(40366.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08960954255872788, var=4.284275912478388, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1 - Total Standard Deviation in ln(k): 4.374648998270802"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-3C-R", + kinetics = ArrheniusBM(A=(5.30094e-09,'m^3/(mol*s)'), n=4.17923, w0=(323.5,'kJ/mol'), E0=(21.9347,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1 -Total Standard Deviation in ln(k): 4.374648998270802""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1 -Total Standard Deviation in ln(k): 4.374648998270802 +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 28, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R", - kinetics = ArrheniusBM(A=(3.10414e+13,'m^3/(mol*s)'), n=-2.25222, w0=(249977,'J/mol'), E0=(68103.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.196219976748108, var=5.740478112062978, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R - Total Standard Deviation in ln(k): 5.296218904760553"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F", + kinetics = ArrheniusBM(A=(0.00508534,'m^3/(mol*s)'), n=2.57039, w0=(323.5,'kJ/mol'), E0=(47.6696,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8166704513430073, var=0.26313477728732426, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F',), comment="""BM rule fitted to 5 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F + Total Standard Deviation in ln(k): 3.0802980310419965"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R -Total Standard Deviation in ln(k): 5.296218904760553""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F +Total Standard Deviation in ln(k): 3.0802980310419965""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R -Total Standard Deviation in ln(k): 5.296218904760553 +BM rule fitted to 5 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F +Total Standard Deviation in ln(k): 3.0802980310419965 """, ) entry( index = 29, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0", - kinetics = ArrheniusBM(A=(35276.1,'m^3/(mol*s)'), n=0.921099, w0=(224796,'J/mol'), E0=(346.711,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.19144893363828902, var=3.9803541878109097, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0 - Total Standard Deviation in ln(k): 4.480639344515025"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.0019165,'m^3/(mol*s)'), n=2.69915, w0=(323.5,'kJ/mol'), E0=(46.7312,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.9106705059639078, var=0.3240936789862426, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R + Total Standard Deviation in ln(k): 3.4293970150427446"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0 -Total Standard Deviation in ln(k): 4.480639344515025""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R +Total Standard Deviation in ln(k): 3.4293970150427446""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0 -Total Standard Deviation in ln(k): 4.480639344515025 +BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R +Total Standard Deviation in ln(k): 3.4293970150427446 """, ) entry( index = 30, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0", - kinetics = ArrheniusBM(A=(307.077,'m^3/(mol*s)'), n=1.52374, w0=(233668,'J/mol'), E0=(-11963.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2617814855995082, var=0.06101486711366018, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0 - Total Standard Deviation in ln(k): 3.6654986134776366"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.00144735,'m^3/(mol*s)'), n=2.7504, w0=(323.5,'kJ/mol'), E0=(46.1058,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.9740494617978175, var=0.19853612435620657, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 3.340618137659127"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0 -Total Standard Deviation in ln(k): 3.6654986134776366""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.340618137659127""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0 -Total Standard Deviation in ln(k): 3.6654986134776366 +BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.340618137659127 """, ) entry( index = 31, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C", - kinetics = ArrheniusBM(A=(0.0195966,'m^3/(mol*s)'), n=2.54608, w0=(323500,'J/mol'), E0=(43872.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.24691058483428616, var=1.1379847334504785, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C - Total Standard Deviation in ln(k): 2.7589569078610543"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F", + kinetics = ArrheniusBM(A=(0.00335574,'m^3/(mol*s)'), n=2.6774, w0=(323.5,'kJ/mol'), E0=(47.3371,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8938104045929507, var=0.025176786775953978, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F + Total Standard Deviation in ln(k): 2.5638500034293936"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C -Total Standard Deviation in ln(k): 2.7589569078610543""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F +Total Standard Deviation in ln(k): 2.5638500034293936""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C -Total Standard Deviation in ln(k): 2.7589569078610543 +BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F +Total Standard Deviation in ln(k): 2.5638500034293936 """, ) entry( index = 32, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C", - kinetics = ArrheniusBM(A=(1.90529e-10,'m^3/(mol*s)'), n=4.86128, w0=(323500,'J/mol'), E0=(28747.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1241928360149794, var=1.0669263403957938, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C',), comment="""BM rule fitted to 20 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C - Total Standard Deviation in ln(k): 2.382775794362689"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_6R!H->C", + kinetics = ArrheniusBM(A=(0.00138706,'m^3/(mol*s)'), n=2.76619, w0=(323.5,'kJ/mol'), E0=(45.3665,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 20 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C -Total Standard Deviation in ln(k): 2.382775794362689""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 20 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C -Total Standard Deviation in ln(k): 2.382775794362689 +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 33, - label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C", - kinetics = ArrheniusBM(A=(8.45714e-05,'m^3/(mol*s)'), n=3.29977, w0=(323500,'J/mol'), E0=(34787.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0014948508078482965, var=10.208671995990533, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C - Total Standard Deviation in ln(k): 6.409087457700756"""), + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_N-6R!H->C", + kinetics = ArrheniusBM(A=(0.00946276,'m^3/(mol*s)'), n=2.56954, w0=(323.5,'kJ/mol'), E0=(49.4591,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C -Total Standard Deviation in ln(k): 6.409087457700756""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C -Total Standard Deviation in ln(k): 6.409087457700756 +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 34, - label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C", - kinetics = ArrheniusBM(A=(0.416835,'m^3/(mol*s)'), n=1.92612, w0=(323500,'J/mol'), E0=(22788.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_N-5R!H->F", + kinetics = ArrheniusBM(A=(4.66724e-05,'m^3/(mol*s)'), n=3.11447, w0=(323.5,'kJ/mol'), E0=(41.3265,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_N-5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_N-5R!H->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_N-5R!H->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_N-5R!H->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 35, - label = "Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(0.00672713,'m^3/(mol*s)'), n=2.9623, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_Sp-5R!H-4R!H + label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_N-4CF->F", + kinetics = ArrheniusBM(A=(0.0560766,'m^3/(mol*s)'), n=2.37231, w0=(323.5,'kJ/mol'), E0=(46.0729,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_N-4CF->F',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_N-4CF->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_Sp-5R!H-4R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_N-4CF->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_Sp-5R!H-4R!H +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_N-4CF->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 36, - label = "Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(0.00527246,'m^3/(mol*s)'), n=2.77027, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->H_3R->C_N-3C-u1", + kinetics = ArrheniusBM(A=(1.4481e-10,'m^3/(mol*s)'), n=4.88339, w0=(323.5,'kJ/mol'), E0=(3.49396,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.1804332694116488, var=2.6930321208150803, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1',), comment="""BM rule fitted to 6 training reactions at node Root_1R->H_3R->C_N-3C-u1 + Total Standard Deviation in ln(k): 6.255775306637816"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R->H_3R->C_N-3C-u1 +Total Standard Deviation in ln(k): 6.255775306637816""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_1R->H_3R->C_N-3C-u1 +Total Standard Deviation in ln(k): 6.255775306637816 """, ) entry( index = 37, - label = "Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_3ClO->O", - kinetics = ArrheniusBM(A=(342.08,'m^3/(mol*s)'), n=1.58841, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_3ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_3ClO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R", + kinetics = ArrheniusBM(A=(6.58773e-14,'m^3/(mol*s)'), n=5.82225, w0=(323.5,'kJ/mol'), E0=(-15.1793,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4142299178620902, var=2.348218497787689, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R + Total Standard Deviation in ln(k): 4.112814271509468"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_3ClO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 4.112814271509468""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_3ClO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 4.112814271509468 """, ) entry( index = 38, - label = "Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_N-3ClO->O", - kinetics = ArrheniusBM(A=(833562,'m^3/(mol*s)'), n=0.302768, w0=(290420,'J/mol'), E0=(29042,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_N-3ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_N-3ClO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(2.74323e-15,'m^3/(mol*s)'), n=6.27488, w0=(323.5,'kJ/mol'), E0=(-17.0451,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.3151496590004055, var=7.793275177776979, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C',), comment="""BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C + Total Standard Deviation in ln(k): 8.900902403335651"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_N-3ClO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C +Total Standard Deviation in ln(k): 8.900902403335651""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_N-3ClO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C +Total Standard Deviation in ln(k): 8.900902403335651 """, ) entry( index = 39, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R", - kinetics = ArrheniusBM(A=(5.98185e-05,'m^3/(mol*s)'), n=3.7171, w0=(323500,'J/mol'), E0=(27412.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.09503423841138321, var=0.4794748553909954, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R',), comment="""BM rule fitted to 23 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R - Total Standard Deviation in ln(k): 1.6269407139760421"""), + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C", + kinetics = ArrheniusBM(A=(6.4819e-10,'m^3/(mol*s)'), n=4.67096, w0=(323.5,'kJ/mol'), E0=(3.62173,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.47715252679712533, var=1.7417805761685443, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C + Total Standard Deviation in ln(k): 3.844655584347964"""), rank = 11, - shortDesc = """BM rule fitted to 23 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R -Total Standard Deviation in ln(k): 1.6269407139760421""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C +Total Standard Deviation in ln(k): 3.844655584347964""", longDesc = """ -BM rule fitted to 23 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R -Total Standard Deviation in ln(k): 1.6269407139760421 +BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C +Total Standard Deviation in ln(k): 3.844655584347964 """, ) entry( index = 40, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R", - kinetics = ArrheniusBM(A=(362469,'m^3/(mol*s)'), n=0.554197, w0=(323500,'J/mol'), E0=(40473.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04493300396746833, var=1.0760876977534932, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R - Total Standard Deviation in ln(k): 2.192501849681162"""), + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C", + kinetics = ArrheniusBM(A=(1.16097e-20,'m^3/(mol*s)'), n=7.87879, w0=(323.5,'kJ/mol'), E0=(-36.9381,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.611127522405062, var=38.4973985943333, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C + Total Standard Deviation in ln(k): 13.974130061830248"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R -Total Standard Deviation in ln(k): 2.192501849681162""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C +Total Standard Deviation in ln(k): 13.974130061830248""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R -Total Standard Deviation in ln(k): 2.192501849681162 +BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C +Total Standard Deviation in ln(k): 13.974130061830248 """, ) entry( index = 41, - label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0", - kinetics = ArrheniusBM(A=(737.867,'m^3/(mol*s)'), n=1.72171, w0=(294040,'J/mol'), E0=(29404,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.008649563693288011, var=0.13155772483290154, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0 - Total Standard Deviation in ln(k): 0.7488677679254814"""), + label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(0.416835,'m^3/(mol*s)'), n=1.92612, w0=(323.5,'kJ/mol'), E0=(25.3446,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0 -Total Standard Deviation in ln(k): 0.7488677679254814""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0 -Total Standard Deviation in ln(k): 0.7488677679254814 +BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 42, - label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_N-1BrO-u0", - kinetics = ArrheniusBM(A=(23904.8,'m^3/(mol*s)'), n=1.10058, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_N-1BrO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_N-1BrO-u0 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->H_N-3R->C", + kinetics = ArrheniusBM(A=(14.1491,'m^3/(mol*s)'), n=1.84181, w0=(294.167,'kJ/mol'), E0=(21.8109,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6875541963847694, var=1.3067189816709899, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R->H_N-3R->C',), comment="""BM rule fitted to 7 training reactions at node Root_1R->H_N-3R->C + Total Standard Deviation in ln(k): 4.019172051384877"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_N-1BrO-u0 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R->H_N-3R->C +Total Standard Deviation in ln(k): 4.019172051384877""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_N-1BrO-u0 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_1R->H_N-3R->C +Total Standard Deviation in ln(k): 4.019172051384877 """, ) entry( index = 43, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C", - kinetics = ArrheniusBM(A=(55.1372,'m^3/(mol*s)'), n=1.39812, w0=(285000,'J/mol'), E0=(50792.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08358098256272123, var=4.966659359094866, Tref=1000.0, N=74, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C',), comment="""BM rule fitted to 74 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C - Total Standard Deviation in ln(k): 4.677755691508327"""), + label = "Root_1R->H_N-3R->C_Ext-3BrClHO-R", + kinetics = ArrheniusBM(A=(7.97811,'m^3/(mol*s)'), n=1.89323, w0=(298.55,'kJ/mol'), E0=(57.4032,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7222461975439702, var=3.100513572073411, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_N-3R->C_Ext-3BrClHO-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R + Total Standard Deviation in ln(k): 5.344681642749019"""), rank = 11, - shortDesc = """BM rule fitted to 74 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C -Total Standard Deviation in ln(k): 4.677755691508327""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R +Total Standard Deviation in ln(k): 5.344681642749019""", longDesc = """ -BM rule fitted to 74 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C -Total Standard Deviation in ln(k): 4.677755691508327 +BM rule fitted to 3 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R +Total Standard Deviation in ln(k): 5.344681642749019 """, ) entry( index = 44, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C", - kinetics = ArrheniusBM(A=(4.01638e+21,'m^3/(mol*s)'), n=-4.05309, w0=(246218,'J/mol'), E0=(80834.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.26572566520420327, var=12.18927708870539, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C - Total Standard Deviation in ln(k): 7.666813112794716"""), + label = "Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1477.96,'m^3/(mol*s)'), n=1.20107, w0=(298.55,'kJ/mol'), E0=(76.4935,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.188211054393341, var=3.093550680807603, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 6.511481695911503"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C -Total Standard Deviation in ln(k): 7.666813112794716""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 6.511481695911503""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C -Total Standard Deviation in ln(k): 7.666813112794716 +BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 6.511481695911503 """, ) entry( index = 45, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C", - kinetics = ArrheniusBM(A=(0.555662,'m^3/(mol*s)'), n=2.48693, w0=(285000,'J/mol'), E0=(41340,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0012288671781378285, var=13.37403770670558, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C - Total Standard Deviation in ln(k): 7.334510326021607"""), + label = "Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(1.49307,'m^3/(mol*s)'), n=1.95214, w0=(298.55,'kJ/mol'), E0=(52.3445,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C -Total Standard Deviation in ln(k): 7.334510326021607""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C -Total Standard Deviation in ln(k): 7.334510326021607 +BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 46, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C", - kinetics = ArrheniusBM(A=(1.4758e+12,'m^3/(mol*s)'), n=-1.75948, w0=(260050,'J/mol'), E0=(47335.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.6700956026344866, var=42.03770148326072, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C - Total Standard Deviation in ln(k): 19.70678105700364"""), + label = "Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(0.214535,'m^3/(mol*s)'), n=2.40797, w0=(298.55,'kJ/mol'), E0=(61.5074,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C -Total Standard Deviation in ln(k): 19.70678105700364""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C -Total Standard Deviation in ln(k): 19.70678105700364 +BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_Ext-3BrClHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 47, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl", - kinetics = ArrheniusBM(A=(4.64102e+07,'m^3/(mol*s)'), n=-0.533698, w0=(249823,'J/mol'), E0=(65231.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.46359052552323654, var=6.657351645622095, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl - Total Standard Deviation in ln(k): 6.337386530018609"""), + label = "Root_1R->H_N-3R->C_3BrClHO-u1", + kinetics = ArrheniusBM(A=(7.25323e+06,'m^3/(mol*s)'), n=0.191604, w0=(288.323,'kJ/mol'), E0=(57.5181,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.36933008988063826, var=2.778950055393995, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_N-3R->C_3BrClHO-u1',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1 + Total Standard Deviation in ln(k): 4.269895136390198"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl -Total Standard Deviation in ln(k): 6.337386530018609""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1 +Total Standard Deviation in ln(k): 4.269895136390198""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl -Total Standard Deviation in ln(k): 6.337386530018609 +BM rule fitted to 3 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1 +Total Standard Deviation in ln(k): 4.269895136390198 """, ) entry( index = 48, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(4.97603e+11,'m^3/(mol*s)'), n=-1.72437, w0=(250028,'J/mol'), E0=(48891.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.15120509859928608, var=11.59711189530224, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl - Total Standard Deviation in ln(k): 7.206943909624679"""), + label = "Root_1R->H_N-3R->C_3BrClHO-u1_3BrClHO->Br", + kinetics = ArrheniusBM(A=(32771.6,'m^3/(mol*s)'), n=1.02226, w0=(276,'kJ/mol'), E0=(51.6139,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_3BrClHO-u1_3BrClHO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_3BrClHO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 7.206943909624679""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_3BrClHO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 7.206943909624679 +BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_3BrClHO->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 49, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br", - kinetics = ArrheniusBM(A=(3.55155e-06,'m^3/(mol*s)'), n=4.1153, w0=(220904,'J/mol'), E0=(-6220.33,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.0927997363071065, var=12.654593299652086, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br - Total Standard Deviation in ln(k): 9.877231247260353"""), + label = "Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br", + kinetics = ArrheniusBM(A=(6.71177e+06,'m^3/(mol*s)'), n=0.200853, w0=(294.485,'kJ/mol'), E0=(57.4215,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3868248730619273, var=2.8763125523613398, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br + Total Standard Deviation in ln(k): 4.371891342845465"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br -Total Standard Deviation in ln(k): 9.877231247260353""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br +Total Standard Deviation in ln(k): 4.371891342845465""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br -Total Standard Deviation in ln(k): 9.877231247260353 +BM rule fitted to 2 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br +Total Standard Deviation in ln(k): 4.371891342845465 """, ) entry( index = 50, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br", - kinetics = ArrheniusBM(A=(129991,'m^3/(mol*s)'), n=0.717255, w0=(227576,'J/mol'), E0=(254.497,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.415469328364077, var=4.347313118139047, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br - Total Standard Deviation in ln(k): 5.22380778394193"""), + label = "Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_3ClO->O", + kinetics = ArrheniusBM(A=(342.08,'m^3/(mol*s)'), n=1.58841, w0=(298.55,'kJ/mol'), E0=(43.8668,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_3ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_3ClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br -Total Standard Deviation in ln(k): 5.22380778394193""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_3ClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br -Total Standard Deviation in ln(k): 5.22380778394193 +BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_3ClO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 51, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_3BrCClO->Br", - kinetics = ArrheniusBM(A=(1.31182e+06,'m^3/(mol*s)'), n=0.464452, w0=(212550,'J/mol'), E0=(27071,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_3BrCClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_3BrCClO->Br + label = "Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_N-3ClO->O", + kinetics = ArrheniusBM(A=(833562,'m^3/(mol*s)'), n=0.302768, w0=(290.42,'kJ/mol'), E0=(45.4088,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_N-3ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_N-3ClO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_3BrCClO->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_N-3ClO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_3BrCClO->Br +BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_3BrClHO-u1_N-3BrClHO->Br_N-3ClO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 52, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br", - kinetics = ArrheniusBM(A=(700891,'m^3/(mol*s)'), n=0.517973, w0=(240707,'J/mol'), E0=(9897.51,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03516771471883505, var=0.04880254434115809, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br - Total Standard Deviation in ln(k): 0.5312330905404677"""), + label = "Root_1R->H_N-3R->C_N-3BrClHO-u1", + kinetics = ArrheniusBM(A=(104.591,'m^3/(mol*s)'), n=1.68113, w0=(298.55,'kJ/mol'), E0=(39.6517,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-3R->C_N-3BrClHO-u1',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_N-3BrClHO-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br -Total Standard Deviation in ln(k): 0.5312330905404677""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_N-3BrClHO-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br -Total Standard Deviation in ln(k): 0.5312330905404677 +BM rule fitted to 1 training reactions at node Root_1R->H_N-3R->C_N-3BrClHO-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 53, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.357862,'m^3/(mol*s)'), n=2.13837, w0=(323500,'J/mol'), E0=(47755.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07083056985365817, var=3.3941268767153168, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R - Total Standard Deviation in ln(k): 3.8713210209240025"""), + label = "Root_N-1R->H", + kinetics = ArrheniusBM(A=(3.1629e+12,'m^3/(mol*s)'), n=-1.46914, w0=(280.953,'kJ/mol'), E0=(71.4975,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4391197785891208, var=11.032102199271982, Tref=1000.0, N=162, data_mean=0.0, correlation='Root_N-1R->H',), comment="""BM rule fitted to 162 training reactions at node Root_N-1R->H + Total Standard Deviation in ln(k): 7.761965107186772"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R -Total Standard Deviation in ln(k): 3.8713210209240025""", + shortDesc = """BM rule fitted to 162 training reactions at node Root_N-1R->H +Total Standard Deviation in ln(k): 7.761965107186772""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R -Total Standard Deviation in ln(k): 3.8713210209240025 +BM rule fitted to 162 training reactions at node Root_N-1R->H +Total Standard Deviation in ln(k): 7.761965107186772 """, ) entry( index = 54, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br", - kinetics = ArrheniusBM(A=(0.0576983,'m^3/(mol*s)'), n=2.2512, w0=(323500,'J/mol'), E0=(54197.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0009542453689490317, var=0.32383258835637285, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br - Total Standard Deviation in ln(k): 1.1432179657011137"""), + label = "Root_N-1R->H_3R->H", + kinetics = ArrheniusBM(A=(1586.93,'m^3/(mol*s)'), n=1.51877, w0=(318.097,'kJ/mol'), E0=(45.8122,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.26347296149367216, var=0.7566116793688372, Tref=1000.0, N=38, data_mean=0.0, correlation='Root_N-1R->H_3R->H',), comment="""BM rule fitted to 38 training reactions at node Root_N-1R->H_3R->H + Total Standard Deviation in ln(k): 2.405779663620572"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br -Total Standard Deviation in ln(k): 1.1432179657011137""", + shortDesc = """BM rule fitted to 38 training reactions at node Root_N-1R->H_3R->H +Total Standard Deviation in ln(k): 2.405779663620572""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br -Total Standard Deviation in ln(k): 1.1432179657011137 +BM rule fitted to 38 training reactions at node Root_N-1R->H_3R->H +Total Standard Deviation in ln(k): 2.405779663620572 """, ) entry( index = 55, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br", - kinetics = ArrheniusBM(A=(7.05179e-07,'m^3/(mol*s)'), n=3.80178, w0=(323500,'J/mol'), E0=(39370,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08968102916198635, var=1.2212126541242254, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br',), comment="""BM rule fitted to 17 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br - Total Standard Deviation in ln(k): 2.440731697779462"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.0129965,'m^3/(mol*s)'), n=2.97057, w0=(323.5,'kJ/mol'), E0=(29.7602,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.09448409884389038, var=0.6922595534478609, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C',), comment="""BM rule fitted to 31 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 1.9053796507983611"""), rank = 11, - shortDesc = """BM rule fitted to 17 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br -Total Standard Deviation in ln(k): 2.440731697779462""", + shortDesc = """BM rule fitted to 31 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 1.9053796507983611""", longDesc = """ -BM rule fitted to 17 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br -Total Standard Deviation in ln(k): 2.440731697779462 +BM rule fitted to 31 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 1.9053796507983611 """, ) entry( index = 56, - label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C", - kinetics = ArrheniusBM(A=(0.279393,'m^3/(mol*s)'), n=2.26429, w0=(323500,'J/mol'), E0=(32680.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0", + kinetics = ArrheniusBM(A=(0.000303475,'m^3/(mol*s)'), n=3.47146, w0=(323.5,'kJ/mol'), E0=(25.4076,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.044520384490985755, var=0.4550411714808703, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0',), comment="""BM rule fitted to 25 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0 + Total Standard Deviation in ln(k): 1.4641891829734894"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 25 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0 +Total Standard Deviation in ln(k): 1.4641891829734894""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 25 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0 +Total Standard Deviation in ln(k): 1.4641891829734894 """, ) entry( index = 57, - label = "Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C", - kinetics = ArrheniusBM(A=(0.00111222,'m^3/(mol*s)'), n=2.71464, w0=(323500,'J/mol'), E0=(31265.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000290869,'m^3/(mol*s)'), n=3.47544, w0=(323.5,'kJ/mol'), E0=(24.7463,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04801716527319303, var=0.471133358705018, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R',), comment="""BM rule fitted to 23 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R + Total Standard Deviation in ln(k): 1.4966793592526886"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 23 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 1.4966793592526886""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_N-3C-u1_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 23 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 1.4966793592526886 """, ) entry( index = 58, label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C", - kinetics = ArrheniusBM(A=(0.000284597,'m^3/(mol*s)'), n=3.57186, w0=(323500,'J/mol'), E0=(31115.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.052706171398782066, var=0.6768029790199216, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C - Total Standard Deviation in ln(k): 1.781683746731074"""), + kinetics = ArrheniusBM(A=(72.2329,'m^3/(mol*s)'), n=1.97455, w0=(323.5,'kJ/mol'), E0=(41.7854,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.36536960387529444, var=0.6239338455029545, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C + Total Standard Deviation in ln(k): 2.501543957102505"""), rank = 11, shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C -Total Standard Deviation in ln(k): 1.781683746731074""", +Total Standard Deviation in ln(k): 2.501543957102505""", longDesc = """ BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C -Total Standard Deviation in ln(k): 1.781683746731074 +Total Standard Deviation in ln(k): 2.501543957102505 """, ) entry( index = 59, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C", - kinetics = ArrheniusBM(A=(0.020476,'m^3/(mol*s)'), n=2.94461, w0=(323500,'J/mol'), E0=(35366.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05276087665434829, var=0.5667047141516738, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C',), comment="""BM rule fitted to 20 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C - Total Standard Deviation in ln(k): 1.6417254208494476"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(134.986,'m^3/(mol*s)'), n=1.87045, w0=(323.5,'kJ/mol'), E0=(42.7807,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.42724889559531704, var=0.6419994985002245, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R + Total Standard Deviation in ln(k): 2.6797810861119156"""), rank = 11, - shortDesc = """BM rule fitted to 20 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C -Total Standard Deviation in ln(k): 1.6417254208494476""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R +Total Standard Deviation in ln(k): 2.6797810861119156""", longDesc = """ -BM rule fitted to 20 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C -Total Standard Deviation in ln(k): 1.6417254208494476 +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R +Total Standard Deviation in ln(k): 2.6797810861119156 """, ) entry( index = 60, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C", - kinetics = ArrheniusBM(A=(8.8432,'m^3/(mol*s)'), n=1.95158, w0=(323500,'J/mol'), E0=(35525.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0017892275663359885, var=0.720192675491597, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C - Total Standard Deviation in ln(k): 1.7057972605154506"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(890.982,'m^3/(mol*s)'), n=1.65484, w0=(323.5,'kJ/mol'), E0=(48.4541,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C -Total Standard Deviation in ln(k): 1.7057972605154506""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C -Total Standard Deviation in ln(k): 1.7057972605154506 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 61, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C", - kinetics = ArrheniusBM(A=(2625.75,'m^3/(mol*s)'), n=1.23946, w0=(323500,'J/mol'), E0=(33096,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C", + kinetics = ArrheniusBM(A=(0.000318475,'m^3/(mol*s)'), n=3.45426, w0=(323.5,'kJ/mol'), E0=(23.2289,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09187343940246825, var=0.509354311114861, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C',), comment="""BM rule fitted to 20 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C + Total Standard Deviation in ln(k): 1.6615984218640032"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 20 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C +Total Standard Deviation in ln(k): 1.6615984218640032""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 20 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C +Total Standard Deviation in ln(k): 1.6615984218640032 """, ) entry( index = 62, - label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_1BrO->Br", - kinetics = ArrheniusBM(A=(114000,'m^3/(mol*s)'), n=1, w0=(276000,'J/mol'), E0=(27600,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_1BrO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_1BrO->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00031629,'m^3/(mol*s)'), n=3.46679, w0=(323.5,'kJ/mol'), E0=(14.5507,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17096317402076094, var=0.2943689491310361, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R',), comment="""BM rule fitted to 14 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R + Total Standard Deviation in ln(k): 1.517240334998934"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_1BrO->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 14 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R +Total Standard Deviation in ln(k): 1.517240334998934""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_1BrO->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 14 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R +Total Standard Deviation in ln(k): 1.517240334998934 """, ) entry( index = 63, - label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br", - kinetics = ArrheniusBM(A=(735.084,'m^3/(mol*s)'), n=1.72229, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.008565162027852038, var=0.13189636077551997, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br - Total Standard Deviation in ln(k): 0.7495909425588086"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F", + kinetics = ArrheniusBM(A=(0.0998388,'m^3/(mol*s)'), n=2.7508, w0=(323.5,'kJ/mol'), E0=(36.7881,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.033838942503948, var=0.2698683453046594, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F + Total Standard Deviation in ln(k): 1.1264593711228748"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br -Total Standard Deviation in ln(k): 0.7495909425588086""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F +Total Standard Deviation in ln(k): 1.1264593711228748""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br -Total Standard Deviation in ln(k): 0.7495909425588086 +BM rule fitted to 12 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F +Total Standard Deviation in ln(k): 1.1264593711228748 """, ) entry( index = 64, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R", - kinetics = ArrheniusBM(A=(28.2562,'m^3/(mol*s)'), n=1.42268, w0=(285000,'J/mol'), E0=(50220.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08067881360144924, var=4.8570338413153875, Tref=1000.0, N=56, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R',), comment="""BM rule fitted to 56 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R - Total Standard Deviation in ln(k): 4.620881926892344"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl", + kinetics = ArrheniusBM(A=(828.619,'m^3/(mol*s)'), n=1.64975, w0=(323.5,'kJ/mol'), E0=(50.637,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.25824678262697653, var=0.029506747071255984, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl + Total Standard Deviation in ln(k): 0.9932251935985921"""), rank = 11, - shortDesc = """BM rule fitted to 56 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R -Total Standard Deviation in ln(k): 4.620881926892344""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl +Total Standard Deviation in ln(k): 0.9932251935985921""", longDesc = """ -BM rule fitted to 56 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R -Total Standard Deviation in ln(k): 4.620881926892344 +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl +Total Standard Deviation in ln(k): 0.9932251935985921 """, ) entry( index = 65, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.582081,'m^3/(mol*s)'), n=2.17547, w0=(285000,'J/mol'), E0=(43195.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04465045860144299, var=3.2721405473992915, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 3.7385641871062325"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl_Ext-1C-R", + kinetics = ArrheniusBM(A=(943.579,'m^3/(mol*s)'), n=1.62342, w0=(323.5,'kJ/mol'), E0=(49.287,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 3.7385641871062325""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 3.7385641871062325 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 66, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_4R!H->Cl", - kinetics = ArrheniusBM(A=(0.00556838,'m^3/(mol*s)'), n=2.8146, w0=(285000,'J/mol'), E0=(50539.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_4R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(8.9289e-05,'m^3/(mol*s)'), n=3.61987, w0=(323.5,'kJ/mol'), E0=(16.9934,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17113916976176682, var=0.18473778158664939, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl + Total Standard Deviation in ln(k): 1.2916557689946904"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_4R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl +Total Standard Deviation in ln(k): 1.2916557689946904""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_4R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 10 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl +Total Standard Deviation in ln(k): 1.2916557689946904 """, ) entry( index = 67, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(1889.57,'m^3/(mol*s)'), n=1.12836, w0=(285000,'J/mol'), E0=(56929.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10253575557584768, var=5.504581283361724, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl - Total Standard Deviation in ln(k): 4.961105710324198"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C", + kinetics = ArrheniusBM(A=(0.000189987,'m^3/(mol*s)'), n=3.53761, w0=(323.5,'kJ/mol'), E0=(10.783,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17647321685042552, var=0.09224334753538165, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C + Total Standard Deviation in ln(k): 1.0522699593844373"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 4.961105710324198""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C +Total Standard Deviation in ln(k): 1.0522699593844373""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 4.961105710324198 +BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C +Total Standard Deviation in ln(k): 1.0522699593844373 """, ) entry( index = 68, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0", - kinetics = ArrheniusBM(A=(2.45326e+21,'m^3/(mol*s)'), n=-3.98825, w0=(247011,'J/mol'), E0=(80495.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.26069237129727857, var=12.236336008745411, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0',), comment="""BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0 - Total Standard Deviation in ln(k): 7.667664396703013"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R", + kinetics = ArrheniusBM(A=(11.1825,'m^3/(mol*s)'), n=2.14797, w0=(323.5,'kJ/mol'), E0=(43.7972,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.18098631932139003, var=0.06526655934873365, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R + Total Standard Deviation in ln(k): 0.9668955946163034"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0 -Total Standard Deviation in ln(k): 7.667664396703013""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R +Total Standard Deviation in ln(k): 0.9668955946163034""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0 -Total Standard Deviation in ln(k): 7.667664396703013 +BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R +Total Standard Deviation in ln(k): 0.9668955946163034 """, ) entry( index = 69, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_N-1C-u0", - kinetics = ArrheniusBM(A=(5000,'m^3/(mol*s)'), n=0, w0=(237500,'J/mol'), E0=(23750,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_N-1C-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_N-1C-u0 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(741.601,'m^3/(mol*s)'), n=1.63349, w0=(323.5,'kJ/mol'), E0=(52.3283,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2083020493037463, var=0.02909400748016003, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R + Total Standard Deviation in ln(k): 0.86531895529907"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_N-1C-u0 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R +Total Standard Deviation in ln(k): 0.86531895529907""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_N-1C-u0 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R +Total Standard Deviation in ln(k): 0.86531895529907 """, ) entry( index = 70, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_4R!H->C", - kinetics = ArrheniusBM(A=(0.0016727,'m^3/(mol*s)'), n=3.33083, w0=(285000,'J/mol'), E0=(30341.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_4R!H->C + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_6R!H->Br", + kinetics = ArrheniusBM(A=(659.135,'m^3/(mol*s)'), n=1.65584, w0=(323.5,'kJ/mol'), E0=(52.1817,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_6R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_6R!H->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_4R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_6R!H->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_4R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_6R!H->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 71, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-4R!H->C", - kinetics = ArrheniusBM(A=(5.11215e-06,'m^3/(mol*s)'), n=3.81141, w0=(285000,'J/mol'), E0=(31398.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-4R!H->C + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_N-6R!H->Br", + kinetics = ArrheniusBM(A=(590.348,'m^3/(mol*s)'), n=1.65419, w0=(323.5,'kJ/mol'), E0=(52.0148,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_N-6R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_N-6R!H->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-4R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_N-6R!H->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-4R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_N-6R!H->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 72, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.16584e+12,'m^3/(mol*s)'), n=-1.7298, w0=(260050,'J/mol'), E0=(47165,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3668391974360073, var=11.785445881836885, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R - Total Standard Deviation in ln(k): 7.803949457259909"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_6R!H->F", + kinetics = ArrheniusBM(A=(384.224,'m^3/(mol*s)'), n=1.70269, w0=(323.5,'kJ/mol'), E0=(44.972,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_6R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R -Total Standard Deviation in ln(k): 7.803949457259909""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_6R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R -Total Standard Deviation in ln(k): 7.803949457259909 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_6R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 73, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_1BrClO->Br", - kinetics = ArrheniusBM(A=(1882.63,'m^3/(mol*s)'), n=0.917064, w0=(237500,'J/mol'), E0=(54196.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_1BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_1BrClO->Br + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_N-6R!H->F", + kinetics = ArrheniusBM(A=(401.227,'m^3/(mol*s)'), n=1.6928, w0=(323.5,'kJ/mol'), E0=(47.0803,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_N-6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_N-6R!H->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_1BrClO->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_N-6R!H->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_1BrClO->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_N-6R!H->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 74, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br", - kinetics = ArrheniusBM(A=(9.13509e-14,'m^3/(mol*s)'), n=5.4332, w0=(255985,'J/mol'), E0=(10488.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11073282746786067, var=0.4453131224195067, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br - Total Standard Deviation in ln(k): 1.6160187005149582"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_6R!H->C", + kinetics = ArrheniusBM(A=(874.403,'m^3/(mol*s)'), n=1.67238, w0=(323.5,'kJ/mol'), E0=(44.3198,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br -Total Standard Deviation in ln(k): 1.6160187005149582""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br -Total Standard Deviation in ln(k): 1.6160187005149582 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 75, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0", - kinetics = ArrheniusBM(A=(1.53002e+09,'m^3/(mol*s)'), n=-0.891737, w0=(247164,'J/mol'), E0=(37123.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0125723570816976, var=2.9936415972819717, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0 - Total Standard Deviation in ln(k): 6.012772992076272"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(898.897,'m^3/(mol*s)'), n=1.67337, w0=(323.5,'kJ/mol'), E0=(47.1774,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0 -Total Standard Deviation in ln(k): 6.012772992076272""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0 -Total Standard Deviation in ln(k): 6.012772992076272 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 76, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0", - kinetics = ArrheniusBM(A=(0.0824085,'m^3/(mol*s)'), n=1.92177, w0=(260050,'J/mol'), E0=(6959.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2049749100137457, var=5.770142754214172, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0 - Total Standard Deviation in ln(k): 7.843173626476478"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C", + kinetics = ArrheniusBM(A=(2.92878,'m^3/(mol*s)'), n=2.30847, w0=(323.5,'kJ/mol'), E0=(43.5143,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.19642718735610937, var=0.4079552543226393, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C + Total Standard Deviation in ln(k): 1.7739875054796288"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0 -Total Standard Deviation in ln(k): 7.843173626476478""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C +Total Standard Deviation in ln(k): 1.7739875054796288""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0 -Total Standard Deviation in ln(k): 7.843173626476478 +BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C +Total Standard Deviation in ln(k): 1.7739875054796288 """, ) entry( index = 77, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O", - kinetics = ArrheniusBM(A=(4.47316,'m^3/(mol*s)'), n=2.05644, w0=(212550,'J/mol'), E0=(-3666.49,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5047708693731049, var=0.1921437508241951, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O - Total Standard Deviation in ln(k): 2.1470281950306687"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(4.97995e-05,'m^3/(mol*s)'), n=3.69989, w0=(323.5,'kJ/mol'), E0=(18.0903,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3036302398105292, var=2.2752221819037985, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R + Total Standard Deviation in ln(k): 3.7868002919544663"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O -Total Standard Deviation in ln(k): 2.1470281950306687""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.7868002919544663""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O -Total Standard Deviation in ln(k): 2.1470281950306687 +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.7868002919544663 """, ) entry( index = 78, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O", - kinetics = ArrheniusBM(A=(3.48325e+08,'m^3/(mol*s)'), n=0.0231767, w0=(226473,'J/mol'), E0=(7565.15,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.6403525102388543, var=15.540248852695646, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O - Total Standard Deviation in ln(k): 14.536942204544106"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_5BrF->Br", + kinetics = ArrheniusBM(A=(579.05,'m^3/(mol*s)'), n=1.60333, w0=(323.5,'kJ/mol'), E0=(50.4739,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_5BrF->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_5BrF->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O -Total Standard Deviation in ln(k): 14.536942204544106""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_5BrF->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O -Total Standard Deviation in ln(k): 14.536942204544106 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_5BrF->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 79, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1", - kinetics = ArrheniusBM(A=(646045,'m^3/(mol*s)'), n=0.47614, w0=(226192,'J/mol'), E0=(-3.05516,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6631468621526736, var=6.864472903571605, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1 - Total Standard Deviation in ln(k): 6.918631940480145"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_N-5BrF->Br", + kinetics = ArrheniusBM(A=(1349.13,'m^3/(mol*s)'), n=1.64247, w0=(323.5,'kJ/mol'), E0=(50.6966,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_N-5BrF->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_N-5BrF->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1 -Total Standard Deviation in ln(k): 6.918631940480145""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_N-5BrF->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1 -Total Standard Deviation in ln(k): 6.918631940480145 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_N-5BrF->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 80, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1", - kinetics = ArrheniusBM(A=(6.9409e+09,'m^3/(mol*s)'), n=-0.593728, w0=(231035,'J/mol'), E0=(19653.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.010692155221322053, var=2.874192945020624, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1 - Total Standard Deviation in ln(k): 3.4255812820836598"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_5BrF->Br", + kinetics = ArrheniusBM(A=(455.069,'m^3/(mol*s)'), n=1.66953, w0=(323.5,'kJ/mol'), E0=(50.3346,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_5BrF->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_5BrF->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1 -Total Standard Deviation in ln(k): 3.4255812820836598""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_5BrF->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1 -Total Standard Deviation in ln(k): 3.4255812820836598 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_5BrF->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 81, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_3CClO->Cl", - kinetics = ArrheniusBM(A=(1.13026e+07,'m^3/(mol*s)'), n=0.234452, w0=(226970,'J/mol'), E0=(16550.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_3CClO->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_3CClO->Cl + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br", + kinetics = ArrheniusBM(A=(353.002,'m^3/(mol*s)'), n=1.6735, w0=(323.5,'kJ/mol'), E0=(51.0443,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_3CClO->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_3CClO->Cl +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 82, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl", - kinetics = ArrheniusBM(A=(678423,'m^3/(mol*s)'), n=0.465326, w0=(247575,'J/mol'), E0=(4209.08,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.8791561812784865, var=21.885036233336137, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl - Total Standard Deviation in ln(k): 19.125064005269433"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F", + kinetics = ArrheniusBM(A=(656.056,'m^3/(mol*s)'), n=1.65652, w0=(323.5,'kJ/mol'), E0=(34.17,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.46257225116661277, var=0.46957433762863793, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F + Total Standard Deviation in ln(k): 2.5359964593490076"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl -Total Standard Deviation in ln(k): 19.125064005269433""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F +Total Standard Deviation in ln(k): 2.5359964593490076""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl -Total Standard Deviation in ln(k): 19.125064005269433 +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F +Total Standard Deviation in ln(k): 2.5359964593490076 """, ) entry( index = 83, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(6.71691e-14,'m^3/(mol*s)'), n=6.161, w0=(323500,'J/mol'), E0=(24118.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_6R!H->F", + kinetics = ArrheniusBM(A=(544.736,'m^3/(mol*s)'), n=1.68578, w0=(323.5,'kJ/mol'), E0=(37.2823,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_6R!H->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_6R!H->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_6R!H->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 84, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.00230167,'m^3/(mol*s)'), n=2.69491, w0=(323500,'J/mol'), E0=(50840.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0065737383112800625, var=0.3522095422000362, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R - Total Standard Deviation in ln(k): 1.206271957081028"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_N-6R!H->F", + kinetics = ArrheniusBM(A=(684.364,'m^3/(mol*s)'), n=1.64514, w0=(323.5,'kJ/mol'), E0=(30.6475,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_N-6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_N-6R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R -Total Standard Deviation in ln(k): 1.206271957081028""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_N-6R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R -Total Standard Deviation in ln(k): 1.206271957081028 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_N-6R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 85, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl", - kinetics = ArrheniusBM(A=(4.58628,'m^3/(mol*s)'), n=1.79617, w0=(323500,'J/mol'), E0=(58728.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.017387621510314116, var=6.6994888411298685, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl - Total Standard Deviation in ln(k): 5.232617628180455"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(247.051,'m^3/(mol*s)'), n=1.6473, w0=(323.5,'kJ/mol'), E0=(44.05,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2674695990644603, var=11.047891544188142, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R + Total Standard Deviation in ln(k): 7.335446535082747"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl -Total Standard Deviation in ln(k): 5.232617628180455""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R +Total Standard Deviation in ln(k): 7.335446535082747""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl -Total Standard Deviation in ln(k): 5.232617628180455 +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R +Total Standard Deviation in ln(k): 7.335446535082747 """, ) entry( index = 86, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl", - kinetics = ArrheniusBM(A=(5.50817e-11,'m^3/(mol*s)'), n=5.03329, w0=(323500,'J/mol'), E0=(26817.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08717089154463062, var=0.8349360734507447, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl',), comment="""BM rule fitted to 14 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl - Total Standard Deviation in ln(k): 2.050845738596351"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(650.121,'m^3/(mol*s)'), n=1.74726, w0=(323.5,'kJ/mol'), E0=(48.3078,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 14 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl -Total Standard Deviation in ln(k): 2.050845738596351""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 14 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl -Total Standard Deviation in ln(k): 2.050845738596351 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 87, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R", - kinetics = ArrheniusBM(A=(3.30985e-05,'m^3/(mol*s)'), n=3.84372, w0=(323500,'J/mol'), E0=(30370.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.02277208720285725, var=1.2420742785481371, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R - Total Standard Deviation in ln(k): 2.291461190746548"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->F", + kinetics = ArrheniusBM(A=(349.197,'m^3/(mol*s)'), n=1.7256, w0=(323.5,'kJ/mol'), E0=(51.8131,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R -Total Standard Deviation in ln(k): 2.291461190746548""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R -Total Standard Deviation in ln(k): 2.291461190746548 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 88, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.56677e-05,'m^3/(mol*s)'), n=3.90861, w0=(323500,'J/mol'), E0=(6540.14,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12394839338767152, var=0.29416462714798913, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R',), comment="""BM rule fitted to 14 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R - Total Standard Deviation in ln(k): 1.3987351980799212"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F", + kinetics = ArrheniusBM(A=(1.93642e-05,'m^3/(mol*s)'), n=3.84839, w0=(323.5,'kJ/mol'), E0=(17.1028,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3301063494560454, var=0.3407507701637398, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F + Total Standard Deviation in ln(k): 1.9996542150302936"""), rank = 11, - shortDesc = """BM rule fitted to 14 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R -Total Standard Deviation in ln(k): 1.3987351980799212""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F +Total Standard Deviation in ln(k): 1.9996542150302936""", longDesc = """ -BM rule fitted to 14 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R -Total Standard Deviation in ln(k): 1.3987351980799212 +BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F +Total Standard Deviation in ln(k): 1.9996542150302936 """, ) entry( index = 89, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(2.53152e-07,'m^3/(mol*s)'), n=4.31499, w0=(323500,'J/mol'), E0=(11612.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00012692656988021894, var=11.986960897707982, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R - Total Standard Deviation in ln(k): 6.9411509288476525"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_4BrCCl->Cl", + kinetics = ArrheniusBM(A=(371.066,'m^3/(mol*s)'), n=1.71693, w0=(323.5,'kJ/mol'), E0=(54.1921,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_4BrCCl->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_4BrCCl->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R -Total Standard Deviation in ln(k): 6.9411509288476525""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_4BrCCl->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R -Total Standard Deviation in ln(k): 6.9411509288476525 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_4BrCCl->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 90, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->F", - kinetics = ArrheniusBM(A=(349.197,'m^3/(mol*s)'), n=1.7256, w0=(323500,'J/mol'), E0=(53622,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl", + kinetics = ArrheniusBM(A=(1.97983e-05,'m^3/(mol*s)'), n=3.8681, w0=(323.5,'kJ/mol'), E0=(17.1588,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1751193851205436, var=1.2271067861179352, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl + Total Standard Deviation in ln(k): 2.6607407723647953"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl +Total Standard Deviation in ln(k): 2.6607407723647953""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_4R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl +Total Standard Deviation in ln(k): 2.6607407723647953 """, ) entry( index = 91, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F", - kinetics = ArrheniusBM(A=(5.71694e-07,'m^3/(mol*s)'), n=4.3663, w0=(323500,'J/mol'), E0=(16374.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.30374349461677336, var=0.4227319381518444, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F - Total Standard Deviation in ln(k): 2.0666100335518305"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_4BrC->Br", + kinetics = ArrheniusBM(A=(539.35,'m^3/(mol*s)'), n=1.7149, w0=(323.5,'kJ/mol'), E0=(52.3118,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_4BrC->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_4BrC->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F -Total Standard Deviation in ln(k): 2.0666100335518305""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_4BrC->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F -Total Standard Deviation in ln(k): 2.0666100335518305 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_4BrC->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 92, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C", - kinetics = ArrheniusBM(A=(197.056,'m^3/(mol*s)'), n=1.64084, w0=(323500,'J/mol'), E0=(41284.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_N-4BrC->Br", + kinetics = ArrheniusBM(A=(506.769,'m^3/(mol*s)'), n=1.76845, w0=(323.5,'kJ/mol'), E0=(46.9141,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_N-4BrC->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_N-4BrC->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_N-4BrC->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_N-4BrC->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 93, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C", - kinetics = ArrheniusBM(A=(149.752,'m^3/(mol*s)'), n=1.64303, w0=(323500,'J/mol'), E0=(44257.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0", + kinetics = ArrheniusBM(A=(44.973,'m^3/(mol*s)'), n=1.82297, w0=(323.5,'kJ/mol'), E0=(31.9078,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.15485088832030697, var=2.593726157346707, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0 + Total Standard Deviation in ln(k): 3.6177083265043546"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0 +Total Standard Deviation in ln(k): 3.6177083265043546""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0 +Total Standard Deviation in ln(k): 3.6177083265043546 """, ) entry( index = 94, - label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R", - kinetics = ArrheniusBM(A=(644.68,'m^3/(mol*s)'), n=1.72439, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.008673604970408515, var=0.06670459070419386, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R - Total Standard Deviation in ln(k): 0.5395605545088691"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R", + kinetics = ArrheniusBM(A=(7.65556,'m^3/(mol*s)'), n=2.05058, w0=(323.5,'kJ/mol'), E0=(27.4116,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0953946632281141, var=2.0283738612514406, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R + Total Standard Deviation in ln(k): 3.094848643068825"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R -Total Standard Deviation in ln(k): 0.5395605545088691""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 3.094848643068825""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R -Total Standard Deviation in ln(k): 0.5395605545088691 +BM rule fitted to 5 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 3.094848643068825 """, ) entry( index = 95, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C", - kinetics = ArrheniusBM(A=(1.2078e-15,'m^3/(mol*s)'), n=6.49287, w0=(285000,'J/mol'), E0=(6555.94,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.19621783641570767, var=6.44831867616914, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C - Total Standard Deviation in ln(k): 5.58374165281985"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(4.15552e-08,'m^3/(mol*s)'), n=4.4399, w0=(323.5,'kJ/mol'), E0=(0.391193,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2876209225991324, var=1.302661546771392, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C + Total Standard Deviation in ln(k): 3.0107539649099047"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C -Total Standard Deviation in ln(k): 5.58374165281985""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 3.0107539649099047""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C -Total Standard Deviation in ln(k): 5.58374165281985 +BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 3.0107539649099047 """, ) entry( index = 96, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C", - kinetics = ArrheniusBM(A=(1.19327,'m^3/(mol*s)'), n=1.79405, w0=(285000,'J/mol'), E0=(47075.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07104421400305445, var=4.487077826022761, Tref=1000.0, N=48, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C',), comment="""BM rule fitted to 48 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C - Total Standard Deviation in ln(k): 4.42507797033194"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C", + kinetics = ArrheniusBM(A=(3.04739e-08,'m^3/(mol*s)'), n=4.46176, w0=(323.5,'kJ/mol'), E0=(0.315788,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2335801824795302, var=7.264710502746058, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C + Total Standard Deviation in ln(k): 5.990272776973767"""), rank = 11, - shortDesc = """BM rule fitted to 48 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C -Total Standard Deviation in ln(k): 4.42507797033194""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 5.990272776973767""", longDesc = """ -BM rule fitted to 48 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C -Total Standard Deviation in ln(k): 4.42507797033194 +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 5.990272776973767 """, ) entry( index = 97, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl", - kinetics = ArrheniusBM(A=(0.033938,'m^3/(mol*s)'), n=2.67089, w0=(285000,'J/mol'), E0=(39102.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C", + kinetics = ArrheniusBM(A=(4.00122,'m^3/(mol*s)'), n=2.16923, w0=(323.5,'kJ/mol'), E0=(30.8635,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.38430482972079294, var=10.477681059877924, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C + Total Standard Deviation in ln(k): 7.454766372935232"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 7.454766372935232""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 7.454766372935232 """, ) entry( index = 98, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(0.318649,'m^3/(mol*s)'), n=2.24128, w0=(285000,'J/mol'), E0=(43144.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0365041016444612, var=3.640963651745853, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl - Total Standard Deviation in ln(k): 3.917015858991078"""), + label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(2625.75,'m^3/(mol*s)'), n=1.23946, w0=(323.5,'kJ/mol'), E0=(26.3133,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 3.917015858991078""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 3.917015858991078 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 99, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C", - kinetics = ArrheniusBM(A=(1.88438e+06,'m^3/(mol*s)'), n=0.0901955, w0=(285000,'J/mol'), E0=(58211.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1391900715111477, var=7.386769681432762, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C - Total Standard Deviation in ln(k): 5.798315546899704"""), + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(185596,'m^3/(mol*s)'), n=0.927587, w0=(294.167,'kJ/mol'), E0=(53.8056,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.235313774409862, var=1.2590668543122734, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 2.8407167477252018"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C -Total Standard Deviation in ln(k): 5.798315546899704""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 2.8407167477252018""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C -Total Standard Deviation in ln(k): 5.798315546899704 +BM rule fitted to 7 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 2.8407167477252018 """, ) entry( index = 100, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C", - kinetics = ArrheniusBM(A=(4.50439e-28,'m^3/(mol*s)'), n=10.4274, w0=(285000,'J/mol'), E0=(-14681.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.02495475530272098, var=8.213378835972103, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C - Total Standard Deviation in ln(k): 5.808069258568899"""), + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_1BrClO->Cl", + kinetics = ArrheniusBM(A=(381135,'m^3/(mol*s)'), n=0.513067, w0=(290.42,'kJ/mol'), E0=(39.8411,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_1BrClO->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_1BrClO->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C -Total Standard Deviation in ln(k): 5.808069258568899""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_1BrClO->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C -Total Standard Deviation in ln(k): 5.808069258568899 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_1BrClO->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 101, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.39083e+20,'m^3/(mol*s)'), n=-3.69696, w0=(246619,'J/mol'), E0=(79492.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.22730729586425127, var=16.748386063895385, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R - Total Standard Deviation in ln(k): 8.775460479755308"""), + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl", + kinetics = ArrheniusBM(A=(4579.14,'m^3/(mol*s)'), n=1.45323, w0=(294.792,'kJ/mol'), E0=(46.556,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.20064636664349816, var=0.682244739527598, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl + Total Standard Deviation in ln(k): 2.1600098378906187"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R -Total Standard Deviation in ln(k): 8.775460479755308""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl +Total Standard Deviation in ln(k): 2.1600098378906187""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R -Total Standard Deviation in ln(k): 8.775460479755308 +BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl +Total Standard Deviation in ln(k): 2.1600098378906187 """, ) entry( index = 102, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_3BrClO->Br", - kinetics = ArrheniusBM(A=(7.04501e+07,'m^3/(mol*s)'), n=0.0380005, w0=(237500,'J/mol'), E0=(23750,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_3BrClO->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0", + kinetics = ArrheniusBM(A=(908.229,'m^3/(mol*s)'), n=1.69116, w0=(294.04,'kJ/mol'), E0=(32.7716,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.035253335475806204, var=0.16271859560187563, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0 + Total Standard Deviation in ln(k): 0.8972541354562763"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_3BrClO->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0 +Total Standard Deviation in ln(k): 0.8972541354562763""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_3BrClO->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0 +Total Standard Deviation in ln(k): 0.8972541354562763 """, ) entry( index = 103, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_N-3BrClO->Br", - kinetics = ArrheniusBM(A=(0.145829,'m^3/(mol*s)'), n=2.81794, w0=(260050,'J/mol'), E0=(19495.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_N-3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_N-3BrClO->Br + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_1BrO->Br", + kinetics = ArrheniusBM(A=(114000,'m^3/(mol*s)'), n=1, w0=(276,'kJ/mol'), E0=(47.5991,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_1BrO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_1BrO->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_N-3BrClO->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_1BrO->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_N-3BrClO->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_1BrO->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 104, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(615.671,'m^3/(mol*s)'), n=0.853454, w0=(260050,'J/mol'), E0=(24963.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.522675652395081, var=38.84722307206231, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 23.858527341017908"""), + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br", + kinetics = ArrheniusBM(A=(904.631,'m^3/(mol*s)'), n=1.69177, w0=(298.55,'kJ/mol'), E0=(33.932,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04598567697655498, var=0.17902876681910643, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br + Total Standard Deviation in ln(k): 0.9637812205043058"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 23.858527341017908""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br +Total Standard Deviation in ln(k): 0.9637812205043058""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 23.858527341017908 +BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br +Total Standard Deviation in ln(k): 0.9637812205043058 """, ) entry( index = 105, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_1ClO->O", - kinetics = ArrheniusBM(A=(0.0667867,'m^3/(mol*s)'), n=1.64401, w0=(260050,'J/mol'), E0=(21929.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_1ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_1ClO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R", + kinetics = ArrheniusBM(A=(795.463,'m^3/(mol*s)'), n=1.69349, w0=(298.55,'kJ/mol'), E0=(42.5979,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10606040464386511, var=0.18459446535967378, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R + Total Standard Deviation in ln(k): 1.1278069896429856"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_1ClO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R +Total Standard Deviation in ln(k): 1.1278069896429856""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_1ClO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R +Total Standard Deviation in ln(k): 1.1278069896429856 """, ) entry( index = 106, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_N-1ClO->O", - kinetics = ArrheniusBM(A=(247.456,'m^3/(mol*s)'), n=1.14962, w0=(251920,'J/mol'), E0=(69327.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_N-1ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_N-1ClO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(675.746,'m^3/(mol*s)'), n=1.70325, w0=(298.55,'kJ/mol'), E0=(39.3245,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4643189208425385, var=1.4399756945988365, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 3.5722922447112433"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_N-1ClO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 3.5722922447112433""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_N-1ClO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 3.5722922447112433 """, ) entry( index = 107, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R", - kinetics = ArrheniusBM(A=(144410,'m^3/(mol*s)'), n=0.280295, w0=(245017,'J/mol'), E0=(23517.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.19250701493587524, var=0.2254084579534079, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R - Total Standard Deviation in ln(k): 1.435478061943111"""), + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(2137.95,'m^3/(mol*s)'), n=1.58633, w0=(298.55,'kJ/mol'), E0=(51.6296,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R -Total Standard Deviation in ln(k): 1.435478061943111""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R -Total Standard Deviation in ln(k): 1.435478061943111 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 108, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br", - kinetics = ArrheniusBM(A=(6.14681e+08,'m^3/(mol*s)'), n=-0.527905, w0=(237500,'J/mol'), E0=(30474.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.35024040011199753, var=0.2620792632022212, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br - Total Standard Deviation in ln(k): 1.9062986186992787"""), + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(1865.29,'m^3/(mol*s)'), n=1.5505, w0=(298.55,'kJ/mol'), E0=(69.321,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br -Total Standard Deviation in ln(k): 1.9062986186992787""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br -Total Standard Deviation in ln(k): 1.9062986186992787 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 109, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br", - kinetics = ArrheniusBM(A=(3.56665e+14,'m^3/(mol*s)'), n=-2.54977, w0=(260050,'J/mol'), E0=(-10277.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.620107419366252, var=8.027161994609964, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br - Total Standard Deviation in ln(k): 12.26304933608979"""), + label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_N-1BrO-u0", + kinetics = ArrheniusBM(A=(23904.8,'m^3/(mol*s)'), n=1.10058, w0=(298.55,'kJ/mol'), E0=(43.2762,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_N-1BrO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_N-1BrO-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br -Total Standard Deviation in ln(k): 12.26304933608979""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_N-1BrO-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br -Total Standard Deviation in ln(k): 12.26304933608979 +BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_N-1BrO-u0 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 110, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0_Ext-3BrCClO-R", - kinetics = ArrheniusBM(A=(14427.7,'m^3/(mol*s)'), n=0.346526, w0=(260050,'J/mol'), E0=(13273,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0_Ext-3BrCClO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0_Ext-3BrCClO-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H", + kinetics = ArrheniusBM(A=(8.6308e+08,'m^3/(mol*s)'), n=-0.558341, w0=(269.571,'kJ/mol'), E0=(62.1293,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2905298168786524, var=13.01260748236256, Tref=1000.0, N=124, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H',), comment="""BM rule fitted to 124 training reactions at node Root_N-1R->H_N-3R->H + Total Standard Deviation in ln(k): 7.961653645172024"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0_Ext-3BrCClO-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 124 training reactions at node Root_N-1R->H_N-3R->H +Total Standard Deviation in ln(k): 7.961653645172024""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0_Ext-3BrCClO-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 124 training reactions at node Root_N-1R->H_N-3R->H +Total Standard Deviation in ln(k): 7.961653645172024 """, ) entry( index = 111, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_3O-u1", - kinetics = ArrheniusBM(A=(12.8629,'m^3/(mol*s)'), n=1.87634, w0=(212550,'J/mol'), E0=(4529.77,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(3.56609e+09,'m^3/(mol*s)'), n=-0.746808, w0=(279.113,'kJ/mol'), E0=(69.9261,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3555232498357281, var=7.64753695247773, Tref=1000.0, N=96, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C',), comment="""BM rule fitted to 96 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 6.437205051509255"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 96 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 6.437205051509255""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 96 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 6.437205051509255 """, ) entry( index = 112, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_N-3O-u1", - kinetics = ArrheniusBM(A=(19965.9,'m^3/(mol*s)'), n=1.02274, w0=(212550,'J/mol'), E0=(25084.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_N-3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1", + kinetics = ArrheniusBM(A=(1.27223e+07,'m^3/(mol*s)'), n=-0.0699347, w0=(279.712,'kJ/mol'), E0=(64.9598,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.29214818951422045, var=6.410377959810965, Tref=1000.0, N=88, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1',), comment="""BM rule fitted to 88 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1 + Total Standard Deviation in ln(k): 5.80977413245842"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 88 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1 +Total Standard Deviation in ln(k): 5.80977413245842""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 88 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1 +Total Standard Deviation in ln(k): 5.80977413245842 """, ) entry( index = 113, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1", - kinetics = ArrheniusBM(A=(1.28903e+08,'m^3/(mol*s)'), n=0.160282, w0=(220960,'J/mol'), E0=(768.032,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.71921841333791, var=51.110668855379124, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1 - Total Standard Deviation in ln(k): 28.702092595172754"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C", + kinetics = ArrheniusBM(A=(41178.4,'m^3/(mol*s)'), n=0.623757, w0=(285,'kJ/mol'), E0=(59.4658,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.22271957422891273, var=5.510011081575291, Tref=1000.0, N=76, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C',), comment="""BM rule fitted to 76 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C + Total Standard Deviation in ln(k): 5.26539432143077"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1 -Total Standard Deviation in ln(k): 28.702092595172754""", + shortDesc = """BM rule fitted to 76 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C +Total Standard Deviation in ln(k): 5.26539432143077""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1 -Total Standard Deviation in ln(k): 28.702092595172754 +BM rule fitted to 76 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C +Total Standard Deviation in ln(k): 5.26539432143077 """, ) entry( index = 114, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_N-3BrCCl-u1", - kinetics = ArrheniusBM(A=(194.627,'m^3/(mol*s)'), n=0.434377, w0=(237500,'J/mol'), E0=(23750,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_N-3BrCCl-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_N-3BrCCl-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.204674,'m^3/(mol*s)'), n=2.06813, w0=(285,'kJ/mol'), E0=(47.3422,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.014422164036486522, var=4.649715387058696, Tref=1000.0, N=56, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R',), comment="""BM rule fitted to 56 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R + Total Standard Deviation in ln(k): 4.3590866769920416"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_N-3BrCCl-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 56 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R +Total Standard Deviation in ln(k): 4.3590866769920416""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_N-3BrCCl-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 56 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R +Total Standard Deviation in ln(k): 4.3590866769920416 """, ) entry( index = 115, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_3BrCClO->O", - kinetics = ArrheniusBM(A=(904000,'m^3/(mol*s)'), n=0, w0=(226970,'J/mol'), E0=(-1668.73,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_3BrCClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_3BrCClO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C", + kinetics = ArrheniusBM(A=(1.06979e-16,'m^3/(mol*s)'), n=6.70875, w0=(285,'kJ/mol'), E0=(-8.19309,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3039617715624239, var=6.239062638386861, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C + Total Standard Deviation in ln(k): 5.771173514889917"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_3BrCClO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C +Total Standard Deviation in ln(k): 5.771173514889917""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_3BrCClO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C +Total Standard Deviation in ln(k): 5.771173514889917 """, ) entry( index = 116, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O", - kinetics = ArrheniusBM(A=(50759,'m^3/(mol*s)'), n=0.889702, w0=(225998,'J/mol'), E0=(-6163.55,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0230540124727385, var=8.398990562586768, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O - Total Standard Deviation in ln(k): 8.380412601015154"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(0.000113191,'m^3/(mol*s)'), n=3.35911, w0=(285,'kJ/mol'), E0=(53.2652,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.13669033296711564, var=5.813706754943242, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R + Total Standard Deviation in ln(k): 5.177185983970883"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O -Total Standard Deviation in ln(k): 8.380412601015154""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R +Total Standard Deviation in ln(k): 5.177185983970883""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O -Total Standard Deviation in ln(k): 8.380412601015154 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R +Total Standard Deviation in ln(k): 5.177185983970883 """, ) entry( index = 117, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_1ClO->O", - kinetics = ArrheniusBM(A=(7.2e+07,'m^3/(mol*s)'), n=0, w0=(235100,'J/mol'), E0=(10605.2,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_1ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_1ClO->O + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(0.000423303,'m^3/(mol*s)'), n=3.19649, w0=(285,'kJ/mol'), E0=(47.2037,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_1ClO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_1ClO->O +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 118, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_N-1ClO->O", - kinetics = ArrheniusBM(A=(22611.5,'m^3/(mol*s)'), n=1.0253, w0=(226970,'J/mol'), E0=(12604.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_N-1ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_N-1ClO->O + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_N-Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(0.000626686,'m^3/(mol*s)'), n=3.14466, w0=(285,'kJ/mol'), E0=(62.6922,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_N-Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_N-1ClO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_N-Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_N-1ClO->O +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_N-Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 119, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_3CO->C", - kinetics = ArrheniusBM(A=(5.64233e+07,'m^3/(mol*s)'), n=-0.596289, w0=(260050,'J/mol'), E0=(15576.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_3CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_3CO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.83859e-12,'m^3/(mol*s)'), n=5.3436, w0=(285,'kJ/mol'), E0=(4.75456,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.22842702507804474, var=13.617019473487016, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R + Total Standard Deviation in ln(k): 7.971659450057285"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_3CO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R +Total Standard Deviation in ln(k): 7.971659450057285""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_3CO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R +Total Standard Deviation in ln(k): 7.971659450057285 """, ) entry( index = 120, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_N-3CO->C", - kinetics = ArrheniusBM(A=(1.61447e+09,'m^3/(mol*s)'), n=-0.558876, w0=(235100,'J/mol'), E0=(12790.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_N-3CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_N-3CO->C + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(0.0026651,'m^3/(mol*s)'), n=3.02759, w0=(285,'kJ/mol'), E0=(36.2941,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_N-3CO->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_N-3CO->C +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 121, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.00198848,'m^3/(mol*s)'), n=2.53388, w0=(323500,'J/mol'), E0=(37460.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000323684,'m^3/(mol*s)'), n=2.67488, w0=(285,'kJ/mol'), E0=(38.5775,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.07618010463556793, var=25.082452301952227, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R + Total Standard Deviation in ln(k): 10.231598580717034"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 10.231598580717034""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 10.231598580717034 """, ) entry( index = 122, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.0361728,'m^3/(mol*s)'), n=2.54721, w0=(323500,'J/mol'), E0=(52406.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005254922146764159, var=0.9204273018118259, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R - Total Standard Deviation in ln(k): 1.9365241538059839"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00301022,'m^3/(mol*s)'), n=2.08084, w0=(285,'kJ/mol'), E0=(37.3238,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 1.9365241538059839""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 1.9365241538059839 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 123, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R", - kinetics = ArrheniusBM(A=(3.65465e-07,'m^3/(mol*s)'), n=3.82051, w0=(323500,'J/mol'), E0=(37649.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.035742871319919815, var=0.8994584981929977, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R',), comment="""BM rule fitted to 8 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R - Total Standard Deviation in ln(k): 1.991092663803135"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00304471,'m^3/(mol*s)'), n=2.97709, w0=(285,'kJ/mol'), E0=(36.0726,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R -Total Standard Deviation in ln(k): 1.991092663803135""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R -Total Standard Deviation in ln(k): 1.991092663803135 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 124, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F", - kinetics = ArrheniusBM(A=(0.0850035,'m^3/(mol*s)'), n=2.35365, w0=(323500,'J/mol'), E0=(52746.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0005624965051950025, var=0.29388832008971977, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F',), comment="""BM rule fitted to 5 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F - Total Standard Deviation in ln(k): 1.0882096113382063"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C", + kinetics = ArrheniusBM(A=(0.00825622,'m^3/(mol*s)'), n=2.42392, w0=(285,'kJ/mol'), E0=(43.5215,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.05074466069838507, var=4.160631910363266, Tref=1000.0, N=48, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C',), comment="""BM rule fitted to 48 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C + Total Standard Deviation in ln(k): 4.2166830004328135"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F -Total Standard Deviation in ln(k): 1.0882096113382063""", + shortDesc = """BM rule fitted to 48 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C +Total Standard Deviation in ln(k): 4.2166830004328135""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F -Total Standard Deviation in ln(k): 1.0882096113382063 +BM rule fitted to 48 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C +Total Standard Deviation in ln(k): 4.2166830004328135 """, ) entry( index = 125, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_N-4CF->F", - kinetics = ArrheniusBM(A=(0.0899429,'m^3/(mol*s)'), n=2.31578, w0=(323500,'J/mol'), E0=(40860.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_N-4CF->F',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_N-4CF->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br", + kinetics = ArrheniusBM(A=(0.000576867,'m^3/(mol*s)'), n=2.58853, w0=(285,'kJ/mol'), E0=(40.736,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09028494436167352, var=5.0053452007969135, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br + Total Standard Deviation in ln(k): 4.711965969705408"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_N-4CF->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br +Total Standard Deviation in ln(k): 4.711965969705408""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_N-4CF->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br +Total Standard Deviation in ln(k): 4.711965969705408 """, ) entry( index = 126, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(890.982,'m^3/(mol*s)'), n=1.65484, w0=(323500,'J/mol'), E0=(52880.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.00104192,'m^3/(mol*s)'), n=2.4822, w0=(285,'kJ/mol'), E0=(40.3523,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.184761708062462, var=7.715769042700143, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R + Total Standard Deviation in ln(k): 6.03283278319661"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R +Total Standard Deviation in ln(k): 6.03283278319661""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R +Total Standard Deviation in ln(k): 6.03283278319661 """, ) entry( index = 127, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F", - kinetics = ArrheniusBM(A=(0.00766895,'m^3/(mol*s)'), n=3.08147, w0=(323500,'J/mol'), E0=(35283.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06727665948070745, var=0.2523966573023917, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F - Total Standard Deviation in ln(k): 1.176197574262323"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.05699e-06,'m^3/(mol*s)'), n=3.53644, w0=(285,'kJ/mol'), E0=(32.4846,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1923795851987931, var=0.4884220170208299, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 1.884418925559909"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F -Total Standard Deviation in ln(k): 1.176197574262323""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.884418925559909""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F -Total Standard Deviation in ln(k): 1.176197574262323 +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.884418925559909 """, ) entry( index = 128, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F", - kinetics = ArrheniusBM(A=(56.2048,'m^3/(mol*s)'), n=1.91323, w0=(323500,'J/mol'), E0=(30949.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0019614854279453534, var=0.5666788516450608, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F - Total Standard Deviation in ln(k): 1.5140543225685406"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00011293,'m^3/(mol*s)'), n=3.02471, w0=(285,'kJ/mol'), E0=(33.1671,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0046382544112912325, var=0.14749366805386255, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R + Total Standard Deviation in ln(k): 0.7815704951280834"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F -Total Standard Deviation in ln(k): 1.5140543225685406""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 0.7815704951280834""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F -Total Standard Deviation in ln(k): 1.5140543225685406 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 0.7815704951280834 """, ) entry( index = 129, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(650.121,'m^3/(mol*s)'), n=1.74726, w0=(323500,'J/mol'), E0=(50950.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_7R!H->Cl", + kinetics = ArrheniusBM(A=(4.43199e-05,'m^3/(mol*s)'), n=3.11015, w0=(285,'kJ/mol'), E0=(31.4635,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-4R!H-R_Ext-4R!H-R +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 130, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_4BrCCl->Cl", - kinetics = ArrheniusBM(A=(371.066,'m^3/(mol*s)'), n=1.71693, w0=(323500,'J/mol'), E0=(55780.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_4BrCCl->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_4BrCCl->Cl + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_N-7R!H->Cl", + kinetics = ArrheniusBM(A=(6.82116e-05,'m^3/(mol*s)'), n=3.11838, w0=(285,'kJ/mol'), E0=(33.3346,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_N-7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_N-7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_4BrCCl->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_N-7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_4BrCCl->Cl +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_N-7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 131, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl", - kinetics = ArrheniusBM(A=(9.29276e-07,'m^3/(mol*s)'), n=4.32239, w0=(323500,'J/mol'), E0=(21306.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.01566014487253595, var=0.9177851917572412, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl - Total Standard Deviation in ln(k): 1.9599054748893912"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000640323,'m^3/(mol*s)'), n=2.17818, w0=(285,'kJ/mol'), E0=(40.9351,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1926142048073511, var=0.18373038768678374, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R + Total Standard Deviation in ln(k): 1.343260577970662"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl -Total Standard Deviation in ln(k): 1.9599054748893912""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.343260577970662""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl -Total Standard Deviation in ln(k): 1.9599054748893912 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.343260577970662 """, ) entry( index = 132, - label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(541.102,'m^3/(mol*s)'), n=1.73592, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.13795724490983916, var=0.12127301348872485, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 1.0447607014804807"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_6R!H->Cl", + kinetics = ArrheniusBM(A=(0.000746917,'m^3/(mol*s)'), n=2.18514, w0=(285,'kJ/mol'), E0=(43.9027,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_6R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_6R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 1.0447607014804807""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_6R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 1.0447607014804807 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_6R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 133, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(2.43789e-20,'m^3/(mol*s)'), n=7.94839, w0=(285000,'J/mol'), E0=(-1705.08,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.020370586976262036, var=12.583874895779013, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R - Total Standard Deviation in ln(k): 7.162731030077497"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_N-6R!H->Cl", + kinetics = ArrheniusBM(A=(0.000258195,'m^3/(mol*s)'), n=2.26509, w0=(285,'kJ/mol'), E0=(37.1184,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_N-6R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_N-6R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R -Total Standard Deviation in ln(k): 7.162731030077497""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_N-6R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R -Total Standard Deviation in ln(k): 7.162731030077497 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_N-6R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 134, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R", - kinetics = ArrheniusBM(A=(6.80487e-14,'m^3/(mol*s)'), n=5.82527, w0=(285000,'J/mol'), E0=(2506.04,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7095254310172734, var=33.21364856902875, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R - Total Standard Deviation in ln(k): 15.848835619576569"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(0.000205056,'m^3/(mol*s)'), n=2.81796, w0=(285,'kJ/mol'), E0=(43.2327,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_5R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R -Total Standard Deviation in ln(k): 15.848835619576569""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_5R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R -Total Standard Deviation in ln(k): 15.848835619576569 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_5R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 135, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.00304471,'m^3/(mol*s)'), n=2.97709, w0=(285000,'J/mol'), E0=(38041.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-1C-R + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(0.000313942,'m^3/(mol*s)'), n=2.76015, w0=(285,'kJ/mol'), E0=(42.5695,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_N-5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 136, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br", - kinetics = ArrheniusBM(A=(0.0145517,'m^3/(mol*s)'), n=2.17835, w0=(285000,'J/mol'), E0=(43186.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.024892792328615028, var=4.9646607510947645, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br - Total Standard Deviation in ln(k): 4.529398913783842"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br", + kinetics = ArrheniusBM(A=(0.0120844,'m^3/(mol*s)'), n=2.40982, w0=(285,'kJ/mol'), E0=(43.9154,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04506013643035528, var=3.9900055525961884, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br',), comment="""BM rule fitted to 40 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br + Total Standard Deviation in ln(k): 4.117674390321688"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br -Total Standard Deviation in ln(k): 4.529398913783842""", + shortDesc = """BM rule fitted to 40 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br +Total Standard Deviation in ln(k): 4.117674390321688""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br -Total Standard Deviation in ln(k): 4.529398913783842 +BM rule fitted to 40 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br +Total Standard Deviation in ln(k): 4.117674390321688 """, ) entry( index = 137, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br", - kinetics = ArrheniusBM(A=(2.21185,'m^3/(mol*s)'), n=1.7511, w0=(285000,'J/mol'), E0=(47617.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07773011893767734, var=4.334979188452902, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br',), comment="""BM rule fitted to 40 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br - Total Standard Deviation in ln(k): 4.369283094790619"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.00221595,'m^3/(mol*s)'), n=2.70391, w0=(285,'kJ/mol'), E0=(41.5753,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.13078281576751133, var=3.0905046006381633, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R',), comment="""BM rule fitted to 25 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R + Total Standard Deviation in ln(k): 3.8528904374856414"""), rank = 11, - shortDesc = """BM rule fitted to 40 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br -Total Standard Deviation in ln(k): 4.369283094790619""", + shortDesc = """BM rule fitted to 25 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R +Total Standard Deviation in ln(k): 3.8528904374856414""", longDesc = """ -BM rule fitted to 40 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br -Total Standard Deviation in ln(k): 4.369283094790619 +BM rule fitted to 25 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R +Total Standard Deviation in ln(k): 3.8528904374856414 """, ) entry( index = 138, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.37382e-07,'m^3/(mol*s)'), n=4.06437, w0=(285000,'J/mol'), E0=(32610.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006726150674765597, var=1.344750883402891, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R - Total Standard Deviation in ln(k): 2.341658719958271"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_4CClFO->O", + kinetics = ArrheniusBM(A=(1.2265e-06,'m^3/(mol*s)'), n=3.76713, w0=(285,'kJ/mol'), E0=(36.9947,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_4CClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_4CClFO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 2.341658719958271""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_4CClFO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 2.341658719958271 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_4CClFO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 139, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4BrCFO->Br", - kinetics = ArrheniusBM(A=(0.484658,'m^3/(mol*s)'), n=1.73772, w0=(285000,'J/mol'), E0=(43563.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4BrCFO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4BrCFO->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O", + kinetics = ArrheniusBM(A=(0.00327856,'m^3/(mol*s)'), n=2.64975, w0=(285,'kJ/mol'), E0=(41.8544,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.11679549557654674, var=3.2112854530815946, Tref=1000.0, N=24, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O',), comment="""BM rule fitted to 24 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O + Total Standard Deviation in ln(k): 3.8859532776357"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4BrCFO->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 24 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O +Total Standard Deviation in ln(k): 3.8859532776357""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4BrCFO->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 24 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O +Total Standard Deviation in ln(k): 3.8859532776357 """, ) entry( index = 140, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br", - kinetics = ArrheniusBM(A=(163.947,'m^3/(mol*s)'), n=1.53192, w0=(285000,'J/mol'), E0=(48271.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08497921417846573, var=2.6959492924957718, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br - Total Standard Deviation in ln(k): 3.5051595386598393"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.0248588,'m^3/(mol*s)'), n=2.33446, w0=(285,'kJ/mol'), E0=(41.977,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.030170738243272266, var=3.7236931534025635, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R',), comment="""BM rule fitted to 19 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R + Total Standard Deviation in ln(k): 3.944317734015101"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br -Total Standard Deviation in ln(k): 3.5051595386598393""", + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R +Total Standard Deviation in ln(k): 3.944317734015101""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br -Total Standard Deviation in ln(k): 3.5051595386598393 +BM rule fitted to 19 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R +Total Standard Deviation in ln(k): 3.944317734015101 """, ) entry( index = 141, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0", - kinetics = ArrheniusBM(A=(0.000775546,'m^3/(mol*s)'), n=2.71448, w0=(285000,'J/mol'), E0=(42844.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.011226134731481817, var=2.0918372342884335, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0 - Total Standard Deviation in ln(k): 2.927691820084005"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(1.3581,'m^3/(mol*s)'), n=2.00184, w0=(285,'kJ/mol'), E0=(44.7039,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.008332823594901463, var=1.0867320114472125, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 2.110801679026811"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0 -Total Standard Deviation in ln(k): 2.927691820084005""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 2.110801679026811""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0 -Total Standard Deviation in ln(k): 2.927691820084005 +BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 2.110801679026811 """, ) entry( index = 142, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0", - kinetics = ArrheniusBM(A=(0.00247873,'m^3/(mol*s)'), n=2.9317, w0=(285000,'J/mol'), E0=(32823.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0038694193895180626, var=1.6021249676700775, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0 - Total Standard Deviation in ln(k): 2.547217092215782"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_7R!H->Br", + kinetics = ArrheniusBM(A=(0.000381437,'m^3/(mol*s)'), n=3.1179, w0=(285,'kJ/mol'), E0=(39.7149,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_7R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_7R!H->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0 -Total Standard Deviation in ln(k): 2.547217092215782""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_7R!H->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0 -Total Standard Deviation in ln(k): 2.547217092215782 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_7R!H->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 143, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(3.44925e-20,'m^3/(mol*s)'), n=8.05735, w0=(285000,'J/mol'), E0=(4725.57,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.022972667232871787, var=16.20754213057048, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R - Total Standard Deviation in ln(k): 8.128501382576301"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br", + kinetics = ArrheniusBM(A=(8.70309,'m^3/(mol*s)'), n=1.74607, w0=(285,'kJ/mol'), E0=(45.7457,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.024910187569321122, var=1.6039132868367632, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br + Total Standard Deviation in ln(k): 2.6014991464720563"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 8.128501382576301""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br +Total Standard Deviation in ln(k): 2.6014991464720563""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 8.128501382576301 +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br +Total Standard Deviation in ln(k): 2.6014991464720563 """, ) entry( index = 144, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C", - kinetics = ArrheniusBM(A=(9.22241e+19,'m^3/(mol*s)'), n=-3.64403, w0=(246003,'J/mol'), E0=(79158.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.47763607570776156, var=19.936170164188464, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C - Total Standard Deviation in ln(k): 10.151220452705022"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl", + kinetics = ArrheniusBM(A=(0.000661896,'m^3/(mol*s)'), n=3.04672, w0=(285,'kJ/mol'), E0=(40.4365,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.055339376828988, var=1.9151043117170548, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl + Total Standard Deviation in ln(k): 2.9133422841487726"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C -Total Standard Deviation in ln(k): 10.151220452705022""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl +Total Standard Deviation in ln(k): 2.9133422841487726""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C -Total Standard Deviation in ln(k): 10.151220452705022 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl +Total Standard Deviation in ln(k): 2.9133422841487726 """, ) entry( index = 145, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C", - kinetics = ArrheniusBM(A=(5.33096e+13,'m^3/(mol*s)'), n=-1.90062, w0=(248775,'J/mol'), E0=(24877.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9646971416581305, var=31.886971574602665, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C - Total Standard Deviation in ln(k): 13.744310493015316"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000586117,'m^3/(mol*s)'), n=3.12075, w0=(285,'kJ/mol'), E0=(40.001,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C -Total Standard Deviation in ln(k): 13.744310493015316""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C -Total Standard Deviation in ln(k): 13.744310493015316 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 146, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl", - kinetics = ArrheniusBM(A=(43.7346,'m^3/(mol*s)'), n=1.28523, w0=(260050,'J/mol'), E0=(28612,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl", + kinetics = ArrheniusBM(A=(148016,'m^3/(mol*s)'), n=0.4134, w0=(285,'kJ/mol'), E0=(51.3962,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.02688097021999166, var=8.408480422887102, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl + Total Standard Deviation in ln(k): 5.880746594216569"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl +Total Standard Deviation in ln(k): 5.880746594216569""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl +Total Standard Deviation in ln(k): 5.880746594216569 """, ) entry( index = 147, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(9e+06,'m^3/(mol*s)'), n=0, w0=(260050,'J/mol'), E0=(16433.5,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.47957e+08,'m^3/(mol*s)'), n=-0.551496, w0=(285,'kJ/mol'), E0=(49.5363,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 148, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_4BrCFINOPSSi->Br", - kinetics = ArrheniusBM(A=(1.15e+06,'m^3/(mol*s)'), n=0, w0=(237500,'J/mol'), E0=(25499.6,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_4BrCFINOPSSi->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_4BrCFINOPSSi->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br", + kinetics = ArrheniusBM(A=(0.000123642,'m^3/(mol*s)'), n=3.12707, w0=(285,'kJ/mol'), E0=(37.7617,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08820969906517935, var=0.4847375858848096, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br + Total Standard Deviation in ln(k): 1.6173910893407242"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_4BrCFINOPSSi->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br +Total Standard Deviation in ln(k): 1.6173910893407242""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_4BrCFINOPSSi->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br +Total Standard Deviation in ln(k): 1.6173910893407242 """, ) entry( index = 149, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br", - kinetics = ArrheniusBM(A=(404904,'m^3/(mol*s)'), n=0.0717696, w0=(248775,'J/mol'), E0=(4810.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.501833267386881, var=0.03703918853040752, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br - Total Standard Deviation in ln(k): 1.6467102578214547"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000211037,'m^3/(mol*s)'), n=3.03539, w0=(285,'kJ/mol'), E0=(33.0559,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.002138859588203227, var=0.11257589852128522, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R + Total Standard Deviation in ln(k): 0.6780093887227377"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br -Total Standard Deviation in ln(k): 1.6467102578214547""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R +Total Standard Deviation in ln(k): 0.6780093887227377""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br -Total Standard Deviation in ln(k): 1.6467102578214547 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R +Total Standard Deviation in ln(k): 0.6780093887227377 """, ) entry( index = 150, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi", - kinetics = ArrheniusBM(A=(7.85e+06,'m^3/(mol*s)'), n=0, w0=(237500,'J/mol'), E0=(23750,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_4CClF->Cl", + kinetics = ArrheniusBM(A=(8.62315e-05,'m^3/(mol*s)'), n=3.11892, w0=(285,'kJ/mol'), E0=(31.4714,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_4CClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_4CClF->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_4CClF->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_4CClF->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 151, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi", - kinetics = ArrheniusBM(A=(1.2e+07,'m^3/(mol*s)'), n=0, w0=(237500,'J/mol'), E0=(23750,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_N-4CClF->Cl", + kinetics = ArrheniusBM(A=(0.000139321,'m^3/(mol*s)'), n=3.1149, w0=(285,'kJ/mol'), E0=(33.2432,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_N-4CClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_N-4CClF->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_N-4CClF->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_N-4CClF->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 152, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi", - kinetics = ArrheniusBM(A=(36181.1,'m^3/(mol*s)'), n=0.525658, w0=(260050,'J/mol'), E0=(18554,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_4CClF->Cl", + kinetics = ArrheniusBM(A=(8.64676e-05,'m^3/(mol*s)'), n=3.24132, w0=(285,'kJ/mol'), E0=(42.8094,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_4CClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_4CClF->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_4CClF->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_4CClF->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 153, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi", - kinetics = ArrheniusBM(A=(15049.5,'m^3/(mol*s)'), n=0.392587, w0=(260050,'J/mol'), E0=(26005,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_N-4CClF->Cl", + kinetics = ArrheniusBM(A=(6.23785e-05,'m^3/(mol*s)'), n=3.19274, w0=(285,'kJ/mol'), E0=(42.0948,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_N-4CClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_N-4CClF->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_N-4CClF->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_N-4CClF->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 154, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_3BrCCl->C", - kinetics = ArrheniusBM(A=(6.05e+06,'m^3/(mol*s)'), n=0, w0=(237500,'J/mol'), E0=(23750,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_3BrCCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_3BrCCl->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br", + kinetics = ArrheniusBM(A=(0.22441,'m^3/(mol*s)'), n=1.92501, w0=(285,'kJ/mol'), E0=(44.5759,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.007535248510732998, var=5.039986522665189, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br + Total Standard Deviation in ln(k): 4.519545854217711"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_3BrCCl->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br +Total Standard Deviation in ln(k): 4.519545854217711""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_3BrCCl->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br +Total Standard Deviation in ln(k): 4.519545854217711 """, ) entry( index = 155, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_N-3BrCCl->C", - kinetics = ArrheniusBM(A=(2.81493e+09,'m^3/(mol*s)'), n=-0.232559, w0=(204420,'J/mol'), E0=(11817.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_N-3BrCCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_N-3BrCCl->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C", + kinetics = ArrheniusBM(A=(0.0107137,'m^3/(mol*s)'), n=2.39107, w0=(285,'kJ/mol'), E0=(39.8079,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1312460803063958, var=57.73773294430883, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C + Total Standard Deviation in ln(k): 15.56281351362553"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_N-3BrCCl->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C +Total Standard Deviation in ln(k): 15.56281351362553""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_N-3BrCCl->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C +Total Standard Deviation in ln(k): 15.56281351362553 """, ) entry( index = 156, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O", - kinetics = ArrheniusBM(A=(30989.6,'m^3/(mol*s)'), n=0.875321, w0=(233190,'J/mol'), E0=(-678.428,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1934490555273065, var=0.7887783426216745, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O - Total Standard Deviation in ln(k): 2.266522156551422"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00774663,'m^3/(mol*s)'), n=2.01884, w0=(285,'kJ/mol'), E0=(37.4737,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O -Total Standard Deviation in ln(k): 2.266522156551422""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O -Total Standard Deviation in ln(k): 2.266522156551422 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 157, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_N-1ClO->O", - kinetics = ArrheniusBM(A=(3.7e+08,'m^3/(mol*s)'), n=0, w0=(204420,'J/mol'), E0=(8527.98,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_N-1ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_N-1ClO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C", + kinetics = ArrheniusBM(A=(0.0045249,'m^3/(mol*s)'), n=2.38889, w0=(285,'kJ/mol'), E0=(40.6719,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.023053196350276205, var=3.4656448210005717, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C + Total Standard Deviation in ln(k): 3.7899860241589596"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_N-1ClO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C +Total Standard Deviation in ln(k): 3.7899860241589596""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_N-1ClO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C +Total Standard Deviation in ln(k): 3.7899860241589596 """, ) entry( index = 158, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.0063045,'m^3/(mol*s)'), n=2.56274, w0=(323500,'J/mol'), E0=(35930.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.011887,'m^3/(mol*s)'), n=2.38814, w0=(285,'kJ/mol'), E0=(41.3384,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.12304881103459353, var=3.3384100593195876, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R + Total Standard Deviation in ln(k): 3.972082772791382"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R +Total Standard Deviation in ln(k): 3.972082772791382""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClF->Cl_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R +Total Standard Deviation in ln(k): 3.972082772791382 """, ) entry( index = 159, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(0.000417549,'m^3/(mol*s)'), n=2.90659, w0=(323500,'J/mol'), E0=(49024.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.010034378026869378, var=0.3511158422147603, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl - Total Standard Deviation in ln(k): 1.2131183498695897"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00196709,'m^3/(mol*s)'), n=2.79477, w0=(285,'kJ/mol'), E0=(39.8944,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1827466684519542, var=0.6355484962096422, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 2.0573632593307467"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl -Total Standard Deviation in ln(k): 1.2131183498695897""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.0573632593307467""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl -Total Standard Deviation in ln(k): 1.2131183498695897 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.0573632593307467 """, ) entry( index = 160, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(0.000130154,'m^3/(mol*s)'), n=3.058, w0=(323500,'J/mol'), E0=(43130.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005291862584370542, var=1.2788026732044613, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl',), comment="""BM rule fitted to 6 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl - Total Standard Deviation in ln(k): 2.28033391436092"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_9R!H->Cl", + kinetics = ArrheniusBM(A=(0.00179019,'m^3/(mol*s)'), n=2.84887, w0=(285,'kJ/mol'), E0=(39.9705,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_9R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_9R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 2.28033391436092""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_9R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 2.28033391436092 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_9R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 161, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.031369,'m^3/(mol*s)'), n=2.49657, w0=(323500,'J/mol'), E0=(51768,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.007264055775639266, var=0.3369529740647633, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R - Total Standard Deviation in ln(k): 1.1819530096833968"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-9R!H->Cl", + kinetics = ArrheniusBM(A=(0.00375254,'m^3/(mol*s)'), n=2.67203, w0=(285,'kJ/mol'), E0=(40.4176,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-9R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-9R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R -Total Standard Deviation in ln(k): 1.1819530096833968""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-9R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R -Total Standard Deviation in ln(k): 1.1819530096833968 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-9R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 162, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl", - kinetics = ArrheniusBM(A=(417.629,'m^3/(mol*s)'), n=1.69481, w0=(323500,'J/mol'), E0=(49291.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0010162657125841888, var=0.02084998831756513, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl - Total Standard Deviation in ln(k): 0.29202765478224135"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_4CClF->C", + kinetics = ArrheniusBM(A=(2.90405e-05,'m^3/(mol*s)'), n=2.92564, w0=(285,'kJ/mol'), E0=(36.4179,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_4CClF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_4CClF->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl -Total Standard Deviation in ln(k): 0.29202765478224135""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_4CClF->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl -Total Standard Deviation in ln(k): 0.29202765478224135 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_4CClF->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 163, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(9.7492e-06,'m^3/(mol*s)'), n=3.95534, w0=(323500,'J/mol'), E0=(24359.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10788263752010444, var=0.2560632236934628, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl - Total Standard Deviation in ln(k): 1.2855117801883134"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_N-4CClF->C", + kinetics = ArrheniusBM(A=(0.00414474,'m^3/(mol*s)'), n=2.36454, w0=(285,'kJ/mol'), E0=(37.6683,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_N-4CClF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_N-4CClF->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl -Total Standard Deviation in ln(k): 1.2855117801883134""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_N-4CClF->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl -Total Standard Deviation in ln(k): 1.2855117801883134 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_N-4CClF->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 164, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_6R!H->F", - kinetics = ArrheniusBM(A=(544.736,'m^3/(mol*s)'), n=1.68578, w0=(323500,'J/mol'), E0=(43199.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_6R!H->F + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.00371455,'m^3/(mol*s)'), n=2.04407, w0=(285,'kJ/mol'), E0=(33.1151,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_6R!H->F + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_6R!H->F +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 165, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_N-6R!H->F", - kinetics = ArrheniusBM(A=(684.364,'m^3/(mol*s)'), n=1.64514, w0=(323500,'J/mol'), E0=(36348.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_N-6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_N-6R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C", + kinetics = ArrheniusBM(A=(2.97295e-05,'m^3/(mol*s)'), n=2.87869, w0=(285,'kJ/mol'), E0=(37.5627,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3178544011032928, var=23.446483983117474, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C + Total Standard Deviation in ln(k): 10.505871047733615"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_N-6R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C +Total Standard Deviation in ln(k): 10.505871047733615""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_N-4R!H->F_Ext-5R!H-R_N-6R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C +Total Standard Deviation in ln(k): 10.505871047733615 """, ) entry( index = 166, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_4BrC->Br", - kinetics = ArrheniusBM(A=(539.35,'m^3/(mol*s)'), n=1.7149, w0=(323500,'J/mol'), E0=(53918.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_4BrC->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_4BrC->Br + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_7R!H->Cl", + kinetics = ArrheniusBM(A=(6.12147e-07,'m^3/(mol*s)'), n=3.64776, w0=(285,'kJ/mol'), E0=(35.4361,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_4BrC->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_4BrC->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 167, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_N-4BrC->Br", - kinetics = ArrheniusBM(A=(506.769,'m^3/(mol*s)'), n=1.76845, w0=(323500,'J/mol'), E0=(50173.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_N-4BrC->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_N-4BrC->Br + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_N-7R!H->Cl", + kinetics = ArrheniusBM(A=(2.44738e-05,'m^3/(mol*s)'), n=2.61697, w0=(285,'kJ/mol'), E0=(35.3134,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_N-7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_N-7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_N-4BrC->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_N-7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_N-4R!H->F_N-4BrCCl->Cl_N-4BrC->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_N-7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 168, - label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(2137.95,'m^3/(mol*s)'), n=1.58633, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_Sp-5R!H-4R!H + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_N-4CClF->C", + kinetics = ArrheniusBM(A=(0.000224002,'m^3/(mol*s)'), n=2.92557, w0=(285,'kJ/mol'), E0=(41.7299,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_N-4CClF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_N-4CClF->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_Sp-5R!H-4R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_N-4CClF->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_Sp-5R!H-4R!H +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_N-4CClF->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 169, - label = "Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(1823.35,'m^3/(mol*s)'), n=1.55333, w0=(298550,'J/mol'), E0=(29855,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H-4R!H - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C", + kinetics = ArrheniusBM(A=(1.06992e-06,'m^3/(mol*s)'), n=3.86337, w0=(285,'kJ/mol'), E0=(44.4749,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4566349583673352, var=0.5124058146789137, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C + Total Standard Deviation in ln(k): 2.582364040563395"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C +Total Standard Deviation in ln(k): 2.582364040563395""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C +Total Standard Deviation in ln(k): 2.582364040563395 """, ) entry( index = 170, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(0.000423303,'m^3/(mol*s)'), n=3.19649, w0=(285000,'J/mol'), E0=(47494.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_Sp-5R!H-4R!H + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_5R!H->C", + kinetics = ArrheniusBM(A=(1.4648e-07,'m^3/(mol*s)'), n=4.08332, w0=(285,'kJ/mol'), E0=(42.9847,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_Sp-5R!H-4R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_Sp-5R!H-4R!H +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 171, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_N-Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(0.00204522,'m^3/(mol*s)'), n=2.89817, w0=(285000,'J/mol'), E0=(65338.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_N-Sp-5R!H-4R!H + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_N-5R!H->C", + kinetics = ArrheniusBM(A=(8.04004e-06,'m^3/(mol*s)'), n=3.63988, w0=(285,'kJ/mol'), E0=(45.9951,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_N-Sp-5R!H-4R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-4R!H-R_N-Sp-5R!H-4R!H +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 172, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(0.0026651,'m^3/(mol*s)'), n=3.02759, w0=(285000,'J/mol'), E0=(35679,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C", + kinetics = ArrheniusBM(A=(0.000118744,'m^3/(mol*s)'), n=3.31983, w0=(285,'kJ/mol'), E0=(43.8066,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3955531718061656, var=0.8661692112516568, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C + Total Standard Deviation in ln(k): 2.8596232853121446"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C +Total Standard Deviation in ln(k): 2.8596232853121446""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C +Total Standard Deviation in ln(k): 2.8596232853121446 """, ) entry( index = 173, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(5.87465e-14,'m^3/(mol*s)'), n=5.55444, w0=(285000,'J/mol'), E0=(10334,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0016388859543622427, var=25.925937131661048, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R - Total Standard Deviation in ln(k): 10.211731388202468"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_4ClF->Cl", + kinetics = ArrheniusBM(A=(9.90858e-06,'m^3/(mol*s)'), n=3.62496, w0=(285,'kJ/mol'), E0=(35.1941,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_4ClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_4ClF->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R -Total Standard Deviation in ln(k): 10.211731388202468""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_4ClF->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R -Total Standard Deviation in ln(k): 10.211731388202468 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_4ClF->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 174, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.114556,'m^3/(mol*s)'), n=1.8901, w0=(285000,'J/mol'), E0=(43815.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03077343477304079, var=7.62711397360311, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R - Total Standard Deviation in ln(k): 5.613843176305182"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl", + kinetics = ArrheniusBM(A=(2.74246e-05,'m^3/(mol*s)'), n=3.50414, w0=(285,'kJ/mol'), E0=(45.1217,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.37816610777607695, var=0.0008358245930592769, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl + Total Standard Deviation in ln(k): 1.0081242563009198"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R -Total Standard Deviation in ln(k): 5.613843176305182""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl +Total Standard Deviation in ln(k): 1.0081242563009198""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R -Total Standard Deviation in ln(k): 5.613843176305182 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl +Total Standard Deviation in ln(k): 1.0081242563009198 """, ) entry( index = 175, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(0.000205056,'m^3/(mol*s)'), n=2.81796, w0=(285000,'J/mol'), E0=(44774.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_5R!H->Cl + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.39721e-05,'m^3/(mol*s)'), n=3.56605, w0=(285,'kJ/mol'), E0=(43.1736,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_5R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_5R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 176, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(0.000313942,'m^3/(mol*s)'), n=2.76015, w0=(285000,'J/mol'), E0=(44322.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_N-5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_N-5R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl", + kinetics = ArrheniusBM(A=(0.204931,'m^3/(mol*s)'), n=1.67313, w0=(285,'kJ/mol'), E0=(53.3169,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.02342475176696992, var=33.107608552258554, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl + Total Standard Deviation in ln(k): 11.593943713793967"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl +Total Standard Deviation in ln(k): 11.593943713793967""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-1C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl +Total Standard Deviation in ln(k): 11.593943713793967 """, ) entry( index = 177, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.977504,'m^3/(mol*s)'), n=1.94986, w0=(285000,'J/mol'), E0=(46204.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08176437823042886, var=3.4454774624256657, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R',), comment="""BM rule fitted to 25 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R - Total Standard Deviation in ln(k): 3.926626859015883"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00552521,'m^3/(mol*s)'), n=1.74736, w0=(285,'kJ/mol'), E0=(44.282,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 25 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R -Total Standard Deviation in ln(k): 3.926626859015883""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 25 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R -Total Standard Deviation in ln(k): 3.926626859015883 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 178, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl", - kinetics = ArrheniusBM(A=(21.7395,'m^3/(mol*s)'), n=1.04442, w0=(285000,'J/mol'), E0=(56419.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0025523409375730203, var=35.00276400810121, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl - Total Standard Deviation in ln(k): 11.867053878286942"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl", + kinetics = ArrheniusBM(A=(0.0352395,'m^3/(mol*s)'), n=2.17613, w0=(285,'kJ/mol'), E0=(45.0574,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07273416809833437, var=2.526421209233436, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl',), comment="""BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl + Total Standard Deviation in ln(k): 3.369219420376576"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl -Total Standard Deviation in ln(k): 11.867053878286942""", + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl +Total Standard Deviation in ln(k): 3.369219420376576""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl -Total Standard Deviation in ln(k): 11.867053878286942 +BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl +Total Standard Deviation in ln(k): 3.369219420376576 """, ) entry( index = 179, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl", - kinetics = ArrheniusBM(A=(0.105865,'m^3/(mol*s)'), n=2.02415, w0=(285000,'J/mol'), E0=(45177.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.034165230998233674, var=2.7422982184916584, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl',), comment="""BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl - Total Standard Deviation in ln(k): 3.4056607080905006"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C", + kinetics = ArrheniusBM(A=(0.000349834,'m^3/(mol*s)'), n=2.81042, w0=(285,'kJ/mol'), E0=(41.9539,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.06268300425940322, var=1.1219372981818108, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C + Total Standard Deviation in ln(k): 2.2809412852009485"""), rank = 11, - shortDesc = """BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl -Total Standard Deviation in ln(k): 3.4056607080905006""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C +Total Standard Deviation in ln(k): 2.2809412852009485""", longDesc = """ -BM rule fitted to 13 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl -Total Standard Deviation in ln(k): 3.4056607080905006 +BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C +Total Standard Deviation in ln(k): 2.2809412852009485 """, ) entry( index = 180, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_4BrCFO->Br", - kinetics = ArrheniusBM(A=(0.00880775,'m^3/(mol*s)'), n=2.67281, w0=(285000,'J/mol'), E0=(43351,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_4BrCFO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_4BrCFO->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000613934,'m^3/(mol*s)'), n=2.72329, w0=(285,'kJ/mol'), E0=(39.9664,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.01678794480903829, var=1.7756854489619565, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R + Total Standard Deviation in ln(k): 2.7135874440890833"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_4BrCFO->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R +Total Standard Deviation in ln(k): 2.7135874440890833""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_4BrCFO->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R +Total Standard Deviation in ln(k): 2.7135874440890833 """, ) entry( index = 181, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_N-4BrCFO->Br", - kinetics = ArrheniusBM(A=(0.0455873,'m^3/(mol*s)'), n=2.62423, w0=(285000,'J/mol'), E0=(47481.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_N-4BrCFO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_N-4BrCFO->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000567875,'m^3/(mol*s)'), n=2.68112, w0=(285,'kJ/mol'), E0=(38.3418,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.04880724091117948, var=2.209719063547789, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 3.10269477489895"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_N-4BrCFO->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 3.10269477489895""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_N-4BrCFO->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 3.10269477489895 """, ) entry( index = 182, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_Sp-4CCFFOO=1C", - kinetics = ArrheniusBM(A=(0.0713601,'m^3/(mol*s)'), n=2.71607, w0=(285000,'J/mol'), E0=(40112,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_Sp-4CCFFOO=1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_Sp-4CCFFOO=1C + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.0586022,'m^3/(mol*s)'), n=1.72086, w0=(285,'kJ/mol'), E0=(33.4548,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_Sp-4CCFFOO=1C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_Sp-4CCFFOO=1C +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 183, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C", - kinetics = ArrheniusBM(A=(0.398038,'m^3/(mol*s)'), n=2.25735, w0=(285000,'J/mol'), E0=(43242.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04896491050341593, var=2.492198984344499, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C - Total Standard Deviation in ln(k): 3.28784254776136"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(6.42243e-05,'m^3/(mol*s)'), n=3.07851, w0=(285,'kJ/mol'), E0=(39.2241,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0032154503405871252, var=3.233295680005579, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R + Total Standard Deviation in ln(k): 3.6128667865175603"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C -Total Standard Deviation in ln(k): 3.28784254776136""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R +Total Standard Deviation in ln(k): 3.6128667865175603""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C -Total Standard Deviation in ln(k): 3.28784254776136 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R +Total Standard Deviation in ln(k): 3.6128667865175603 """, ) entry( index = 184, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.000774648,'m^3/(mol*s)'), n=2.8154, w0=(285000,'J/mol'), E0=(43955.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.252632270871114e-05, var=0.03856942825963039, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 0.3938439195140297"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_7R!H->Cl", + kinetics = ArrheniusBM(A=(1.87452e-05,'m^3/(mol*s)'), n=3.32701, w0=(285,'kJ/mol'), E0=(38.0418,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_7R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 0.3938439195140297""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_7R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 0.3938439195140297 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_7R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 185, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_N-4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.2494,'m^3/(mol*s)'), n=1.79792, w0=(285000,'J/mol'), E0=(47302.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_N-4BrCFINOPSSi->C + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_N-7R!H->Cl", + kinetics = ArrheniusBM(A=(0.000212992,'m^3/(mol*s)'), n=2.83406, w0=(285,'kJ/mol'), E0=(40.3713,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_N-7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_N-7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_N-4BrCFINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_N-7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_N-4BrCFINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_N-7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 186, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.0291245,'m^3/(mol*s)'), n=2.69164, w0=(285000,'J/mol'), E0=(36210.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_4BrCFINOPSSi->C + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(5.46688e-05,'m^3/(mol*s)'), n=3.05096, w0=(285,'kJ/mol'), E0=(45.9336,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_4BrCFINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_4BrCFINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 187, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_N-4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.0169924,'m^3/(mol*s)'), n=2.72405, w0=(285000,'J/mol'), E0=(41346.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_N-4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C", + kinetics = ArrheniusBM(A=(7.71982,'m^3/(mol*s)'), n=1.4351, w0=(285,'kJ/mol'), E0=(48.7282,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.21999314607321863, var=5.727502866005908, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C + Total Standard Deviation in ln(k): 5.350519056045076"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_N-4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C +Total Standard Deviation in ln(k): 5.350519056045076""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_N-4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C +Total Standard Deviation in ln(k): 5.350519056045076 """, ) entry( index = 188, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi", - kinetics = ArrheniusBM(A=(0.000390629,'m^3/(mol*s)'), n=3.36664, w0=(285000,'J/mol'), E0=(46000.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(12.9813,'m^3/(mol*s)'), n=1.38381, w0=(285,'kJ/mol'), E0=(48.6776,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.28707938547167533, var=7.6129632396800435, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R + Total Standard Deviation in ln(k): 6.252689582844891"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R +Total Standard Deviation in ln(k): 6.252689582844891""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R +Total Standard Deviation in ln(k): 6.252689582844891 """, ) entry( index = 189, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi", - kinetics = ArrheniusBM(A=(0.00684122,'m^3/(mol*s)'), n=2.86155, w0=(285000,'J/mol'), E0=(65621,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C", + kinetics = ArrheniusBM(A=(8.70123,'m^3/(mol*s)'), n=1.53925, w0=(285,'kJ/mol'), E0=(49.0693,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.29866778652004544, var=6.794986111044045, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C + Total Standard Deviation in ln(k): 5.976203423309462"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 5.976203423309462""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 5.976203423309462 """, ) entry( index = 190, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl", - kinetics = ArrheniusBM(A=(3.0767e+14,'m^3/(mol*s)'), n=-2.02659, w0=(244710,'J/mol'), E0=(80239.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.041884815588575645, var=7.141425269666211, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl - Total Standard Deviation in ln(k): 5.4625810417858265"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_Sp-5C=1C", + kinetics = ArrheniusBM(A=(0.00373505,'m^3/(mol*s)'), n=2.70426, w0=(285,'kJ/mol'), E0=(41.4482,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_Sp-5C=1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_Sp-5C=1C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl -Total Standard Deviation in ln(k): 5.4625810417858265""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_Sp-5C=1C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl -Total Standard Deviation in ln(k): 5.4625810417858265 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_Sp-5C=1C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 191, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(3.51561e+11,'m^3/(mol*s)'), n=-1.17675, w0=(246520,'J/mol'), E0=(30196.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.28143826918630704, var=1.2621831333721885, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl - Total Standard Deviation in ln(k): 2.9593895235454375"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C", + kinetics = ArrheniusBM(A=(0.00944884,'m^3/(mol*s)'), n=2.32179, w0=(285,'kJ/mol'), E0=(41.3708,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.23757717925267988, var=10.605778574686477, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C + Total Standard Deviation in ln(k): 7.125650954375748"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl -Total Standard Deviation in ln(k): 2.9593895235454375""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C +Total Standard Deviation in ln(k): 7.125650954375748""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl -Total Standard Deviation in ln(k): 2.9593895235454375 +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C +Total Standard Deviation in ln(k): 7.125650954375748 """, ) entry( index = 192, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_3BrClO->Br", - kinetics = ArrheniusBM(A=(7.0092e+09,'m^3/(mol*s)'), n=-0.392, w0=(237500,'J/mol'), E0=(23750,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_3BrClO->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.0191164,'m^3/(mol*s)'), n=2.12005, w0=(285,'kJ/mol'), E0=(39.1089,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.27397906341089767, var=32.71151533337036, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R + Total Standard Deviation in ln(k): 12.154267723133678"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_3BrClO->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R +Total Standard Deviation in ln(k): 12.154267723133678""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_3BrClO->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R +Total Standard Deviation in ln(k): 12.154267723133678 """, ) entry( index = 193, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-3BrClO->Br", - kinetics = ArrheniusBM(A=(3e+06,'m^3/(mol*s)'), n=0, w0=(260050,'J/mol'), E0=(26005,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-3BrClO->Br + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_7R!H->Cl", + kinetics = ArrheniusBM(A=(0.000536535,'m^3/(mol*s)'), n=2.88999, w0=(285,'kJ/mol'), E0=(37.0669,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-3BrClO->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-3BrClO->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 194, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_1BrClO->Br", - kinetics = ArrheniusBM(A=(605000,'m^3/(mol*s)'), n=0, w0=(237500,'J/mol'), E0=(26474.9,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_1BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_1BrClO->Br + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_N-7R!H->Cl", + kinetics = ArrheniusBM(A=(0.00816439,'m^3/(mol*s)'), n=1.90059, w0=(285,'kJ/mol'), E0=(36.4057,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_N-7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_N-7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_1BrClO->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_N-7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_1BrClO->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_N-7R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 195, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_N-1BrClO->Br", - kinetics = ArrheniusBM(A=(714.922,'m^3/(mol*s)'), n=0.905401, w0=(260050,'J/mol'), E0=(17266.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_N-1BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_N-1BrClO->Br + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.0089246,'m^3/(mol*s)'), n=1.86732, w0=(285,'kJ/mol'), E0=(37.5254,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_N-1BrClO->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_N-1BrClO->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 196, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_3BrCCl->Br", - kinetics = ArrheniusBM(A=(37.6899,'m^3/(mol*s)'), n=1.87693, w0=(212550,'J/mol'), E0=(4521.27,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_3BrCCl->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_3BrCCl->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(6.77285e+13,'m^3/(mol*s)'), n=-1.78439, w0=(285,'kJ/mol'), E0=(74.8399,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7804770843392129, var=5.921315615982575, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 6.839270629016249"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_3BrCCl->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 6.839270629016249""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_3BrCCl->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 6.839270629016249 """, ) entry( index = 197, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br", - kinetics = ArrheniusBM(A=(3538.14,'m^3/(mol*s)'), n=1.14062, w0=(243510,'J/mol'), E0=(-1475.35,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.546019180092731, var=0.17558448032670193, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br - Total Standard Deviation in ln(k): 4.724510468930931"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(0.033938,'m^3/(mol*s)'), n=2.67089, w0=(285,'kJ/mol'), E0=(36.3693,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br -Total Standard Deviation in ln(k): 4.724510468930931""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br -Total Standard Deviation in ln(k): 4.724510468930931 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 198, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl_Ext-4CF-R", - kinetics = ArrheniusBM(A=(0.012647,'m^3/(mol*s)'), n=2.30939, w0=(323500,'J/mol'), E0=(42990.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl_Ext-4CF-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl_Ext-4CF-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(4.7386e+14,'m^3/(mol*s)'), n=-2.03362, w0=(285,'kJ/mol'), E0=(77.0051,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8025620987049087, var=6.619989429781166, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 7.1745387507383205"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl_Ext-4CF-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 7.1745387507383205""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_5R!H->Cl_Ext-4CF-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 7.1745387507383205 """, ) entry( index = 199, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F", - kinetics = ArrheniusBM(A=(8.97509e-12,'m^3/(mol*s)'), n=5.2402, w0=(323500,'J/mol'), E0=(22816.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01873065651327944, var=1.1057890732951303, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F - Total Standard Deviation in ln(k): 2.1551713109638597"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00215829,'m^3/(mol*s)'), n=2.92579, w0=(285,'kJ/mol'), E0=(40.1293,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.36690102366962635, var=1.3922593660243823, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R + Total Standard Deviation in ln(k): 3.287329793323395"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F -Total Standard Deviation in ln(k): 2.1551713109638597""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 3.287329793323395""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F -Total Standard Deviation in ln(k): 2.1551713109638597 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 3.287329793323395 """, ) entry( index = 200, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F", - kinetics = ArrheniusBM(A=(35.8296,'m^3/(mol*s)'), n=1.41913, w0=(323500,'J/mol'), E0=(53566.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1632313431309324, var=4.501994380734046, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F - Total Standard Deviation in ln(k): 4.663756587532718"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_4BrCFO->Br", + kinetics = ArrheniusBM(A=(0.00880775,'m^3/(mol*s)'), n=2.67281, w0=(285,'kJ/mol'), E0=(40.6255,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_4BrCFO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_4BrCFO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F -Total Standard Deviation in ln(k): 4.663756587532718""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_4BrCFO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F -Total Standard Deviation in ln(k): 4.663756587532718 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_4BrCFO->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 201, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.011833,'m^3/(mol*s)'), n=2.64514, w0=(323500,'J/mol'), E0=(50404.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.012695615969692844, var=0.14425589723506763, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R - Total Standard Deviation in ln(k): 0.7933176515010197"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_N-4BrCFO->Br", + kinetics = ArrheniusBM(A=(0.0455873,'m^3/(mol*s)'), n=2.62423, w0=(285,'kJ/mol'), E0=(44.4152,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_N-4BrCFO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_N-4BrCFO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 0.7933176515010197""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_N-4BrCFO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 0.7933176515010197 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_Ext-1C-R_N-4BrCFO->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 202, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl_Ext-1C-R", - kinetics = ArrheniusBM(A=(943.579,'m^3/(mol*s)'), n=1.62342, w0=(323500,'J/mol'), E0=(52336.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl_Ext-1C-R + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4BrCFO->Br", + kinetics = ArrheniusBM(A=(0.484658,'m^3/(mol*s)'), n=1.73772, w0=(285,'kJ/mol'), E0=(41.4287,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4BrCFO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4BrCFO->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4BrCFO->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_5R!H->Cl_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_4BrCFO->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 203, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C", - kinetics = ArrheniusBM(A=(8.54244e-06,'m^3/(mol*s)'), n=3.99367, w0=(323500,'J/mol'), E0=(15690.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12933878647251654, var=0.09112359252169241, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C - Total Standard Deviation in ln(k): 0.9301348795478352"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br", + kinetics = ArrheniusBM(A=(1.80523e+16,'m^3/(mol*s)'), n=-2.40914, w0=(285,'kJ/mol'), E0=(78.9849,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8604649204861572, var=6.307127274132294, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br + Total Standard Deviation in ln(k): 7.196662763390724"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C -Total Standard Deviation in ln(k): 0.9301348795478352""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br +Total Standard Deviation in ln(k): 7.196662763390724""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C -Total Standard Deviation in ln(k): 0.9301348795478352 +BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br +Total Standard Deviation in ln(k): 7.196662763390724 """, ) entry( index = 204, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C", - kinetics = ArrheniusBM(A=(0.12216,'m^3/(mol*s)'), n=2.69824, w0=(323500,'J/mol'), E0=(40539.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.010768866808436323, var=0.5313449675193981, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C - Total Standard Deviation in ln(k): 1.4883772760692606"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_Sp-4CCFFOO=1C", + kinetics = ArrheniusBM(A=(0.0713601,'m^3/(mol*s)'), n=2.71607, w0=(285,'kJ/mol'), E0=(38.8018,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_Sp-4CCFFOO=1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_Sp-4CCFFOO=1C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C -Total Standard Deviation in ln(k): 1.4883772760692606""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_Sp-4CCFFOO=1C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C -Total Standard Deviation in ln(k): 1.4883772760692606 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_Sp-4CCFFOO=1C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 205, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.00301022,'m^3/(mol*s)'), n=2.08084, w0=(285000,'J/mol'), E0=(38417.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C", + kinetics = ArrheniusBM(A=(6.87199e+17,'m^3/(mol*s)'), n=-2.88516, w0=(285,'kJ/mol'), E0=(82.3196,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9019201004542027, var=7.8270827057571655, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C + Total Standard Deviation in ln(k): 7.874762974470703"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C +Total Standard Deviation in ln(k): 7.874762974470703""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C +Total Standard Deviation in ln(k): 7.874762974470703 """, ) entry( index = 206, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(6.32929e-07,'m^3/(mol*s)'), n=3.71277, w0=(285000,'J/mol'), E0=(31603.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.025780928165611994, var=0.37201815371016694, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R - Total Standard Deviation in ln(k): 1.2875300993267618"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_4CFO->O", + kinetics = ArrheniusBM(A=(8.10742e+20,'m^3/(mol*s)'), n=-3.77304, w0=(285,'kJ/mol'), E0=(76.5451,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.2861909031179795, var=34.10055956035574, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_4CFO->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_4CFO->O + Total Standard Deviation in ln(k): 17.45098593667848"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 1.2875300993267618""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_4CFO->O +Total Standard Deviation in ln(k): 17.45098593667848""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 1.2875300993267618 +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_4CFO->O +Total Standard Deviation in ln(k): 17.45098593667848 """, ) entry( index = 207, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.0144958,'m^3/(mol*s)'), n=1.79772, w0=(285000,'J/mol'), E0=(43345.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006598701824353219, var=0.19139735168650115, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R - Total Standard Deviation in ln(k): 0.8936308617923329"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O", + kinetics = ArrheniusBM(A=(0.0152409,'m^3/(mol*s)'), n=2.75378, w0=(285,'kJ/mol'), E0=(46.8372,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.39483513040703044, var=0.14632690268041218, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O + Total Standard Deviation in ln(k): 1.7589133533111987"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R -Total Standard Deviation in ln(k): 0.8936308617923329""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O +Total Standard Deviation in ln(k): 1.7589133533111987""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R -Total Standard Deviation in ln(k): 0.8936308617923329 +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O +Total Standard Deviation in ln(k): 1.7589133533111987 """, ) entry( index = 208, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_4CClFO->O", - kinetics = ArrheniusBM(A=(4.68481e-07,'m^3/(mol*s)'), n=3.98461, w0=(285000,'J/mol'), E0=(13071.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_4CClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_4CClFO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C", + kinetics = ArrheniusBM(A=(0.0112489,'m^3/(mol*s)'), n=2.77506, w0=(285,'kJ/mol'), E0=(46.2588,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4412448109051552, var=0.22116849323104967, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C + Total Standard Deviation in ln(k): 2.051453230945435"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_4CClFO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C +Total Standard Deviation in ln(k): 2.051453230945435""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_4CClFO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C +Total Standard Deviation in ln(k): 2.051453230945435 """, ) entry( index = 209, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O", - kinetics = ArrheniusBM(A=(0.793726,'m^3/(mol*s)'), n=1.9672, w0=(285000,'J/mol'), E0=(46654.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08003454306675684, var=3.04788688608911, Tref=1000.0, N=24, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O',), comment="""BM rule fitted to 24 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O - Total Standard Deviation in ln(k): 3.7009980729347847"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_5R!H->C", + kinetics = ArrheniusBM(A=(0.0105062,'m^3/(mol*s)'), n=2.7954, w0=(285,'kJ/mol'), E0=(45.119,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 24 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O -Total Standard Deviation in ln(k): 3.7009980729347847""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 24 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O -Total Standard Deviation in ln(k): 3.7009980729347847 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 210, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.00552521,'m^3/(mol*s)'), n=1.74736, w0=(285000,'J/mol'), E0=(45937.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl_Ext-1C-R + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.0117903,'m^3/(mol*s)'), n=2.75736, w0=(285,'kJ/mol'), E0=(47.3756,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_4CClFO->Cl_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 211, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C", - kinetics = ArrheniusBM(A=(0.000477666,'m^3/(mol*s)'), n=2.77689, w0=(285000,'J/mol'), E0=(41296.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0002257121853738823, var=1.0844980119831775, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C - Total Standard Deviation in ln(k): 2.088282875312407"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_N-4CF->C", + kinetics = ArrheniusBM(A=(0.0270554,'m^3/(mol*s)'), n=2.71539, w0=(285,'kJ/mol'), E0=(47.9587,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_N-4CF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_N-4CF->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C -Total Standard Deviation in ln(k): 2.088282875312407""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_N-4CF->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C -Total Standard Deviation in ln(k): 2.088282875312407 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_N-4CF->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 212, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C", - kinetics = ArrheniusBM(A=(119.365,'m^3/(mol*s)'), n=1.05254, w0=(285000,'J/mol'), E0=(50404.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06541409890968033, var=6.338402591677906, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C - Total Standard Deviation in ln(k): 5.211515023531625"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(0.00556838,'m^3/(mol*s)'), n=2.8146, w0=(285,'kJ/mol'), E0=(49.8074,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_4R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C -Total Standard Deviation in ln(k): 5.211515023531625""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C -Total Standard Deviation in ln(k): 5.211515023531625 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 213, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_4CFO->O", - kinetics = ArrheniusBM(A=(0.00808906,'m^3/(mol*s)'), n=2.74525, w0=(285000,'J/mol'), E0=(24580.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_4CFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_4CFO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(3249.78,'m^3/(mol*s)'), n=1.11861, w0=(285,'kJ/mol'), E0=(58.9168,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3962824453399733, var=5.396655372608918, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 5.6528249474900845"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_4CFO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 5.6528249474900845""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_4CFO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 5.6528249474900845 """, ) entry( index = 214, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O", - kinetics = ArrheniusBM(A=(0.000236861,'m^3/(mol*s)'), n=3.23973, w0=(285000,'J/mol'), E0=(43114.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0033080269062343124, var=0.15624262746826664, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O - Total Standard Deviation in ln(k): 0.8007340485455938"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C", + kinetics = ArrheniusBM(A=(224051,'m^3/(mol*s)'), n=0.457342, w0=(285,'kJ/mol'), E0=(59.3043,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4938143733724141, var=7.569175376096465, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C + Total Standard Deviation in ln(k): 6.756193714201841"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O -Total Standard Deviation in ln(k): 0.8007340485455938""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C +Total Standard Deviation in ln(k): 6.756193714201841""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O -Total Standard Deviation in ln(k): 0.8007340485455938 +BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C +Total Standard Deviation in ln(k): 6.756193714201841 """, ) entry( index = 215, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(0.00740299,'m^3/(mol*s)'), n=2.54444, w0=(285000,'J/mol'), E0=(46548.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C_Ext-4C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0", + kinetics = ArrheniusBM(A=(0.0395434,'m^3/(mol*s)'), n=2.22957, w0=(285,'kJ/mol'), E0=(46.5897,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2337312426871424, var=1.37691642063271, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0 + Total Standard Deviation in ln(k): 2.93966230710976"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0 +Total Standard Deviation in ln(k): 2.93966230710976""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0 +Total Standard Deviation in ln(k): 2.93966230710976 """, ) entry( index = 216, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_3BrClO->Br", - kinetics = ArrheniusBM(A=(8.1e+07,'m^3/(mol*s)'), n=0, w0=(237500,'J/mol'), E0=(62615.9,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_3BrClO->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.0210091,'m^3/(mol*s)'), n=2.40951, w0=(285,'kJ/mol'), E0=(47.7277,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.26594978376560396, var=0.0002309660710468903, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 0.6986826346238111"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_3BrClO->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 0.6986826346238111""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_3BrClO->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 0.6986826346238111 """, ) entry( index = 217, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_N-3BrClO->Br", - kinetics = ArrheniusBM(A=(8.1e+07,'m^3/(mol*s)'), n=0, w0=(251920,'J/mol'), E0=(79217.1,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_N-3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_N-3BrClO->Br + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.0211921,'m^3/(mol*s)'), n=2.3961, w0=(285,'kJ/mol'), E0=(46.9597,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_N-3BrClO->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_N-3BrClO->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_4BrCFINOPSSi->C_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 218, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_4BrCF->Br", - kinetics = ArrheniusBM(A=(9.62687e+10,'m^3/(mol*s)'), n=-0.908295, w0=(237500,'J/mol'), E0=(36569.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_4BrCF->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_4BrCF->Br + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_N-4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.2494,'m^3/(mol*s)'), n=1.79792, w0=(285,'kJ/mol'), E0=(44.9287,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_N-4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_4BrCF->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_N-4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_4BrCF->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_1C-u0_N-4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 219, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br", - kinetics = ArrheniusBM(A=(2.04328e+17,'m^3/(mol*s)'), n=-2.97377, w0=(248775,'J/mol'), E0=(42761.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.13504911324859117, var=5.841329224901494, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br - Total Standard Deviation in ln(k): 5.184531909071357"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0", + kinetics = ArrheniusBM(A=(0.0340168,'m^3/(mol*s)'), n=2.655, w0=(285,'kJ/mol'), E0=(35.2069,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.48952855871062717, var=1.2722365252845313, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0 + Total Standard Deviation in ln(k): 3.4911813670168574"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br -Total Standard Deviation in ln(k): 5.184531909071357""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0 +Total Standard Deviation in ln(k): 3.4911813670168574""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br -Total Standard Deviation in ln(k): 5.184531909071357 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0 +Total Standard Deviation in ln(k): 3.4911813670168574 """, ) entry( index = 220, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C", - kinetics = ArrheniusBM(A=(0.036695,'m^3/(mol*s)'), n=2.78053, w0=(260050,'J/mol'), E0=(19485.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.0291245,'m^3/(mol*s)'), n=2.69164, w0=(285,'kJ/mol'), E0=(32.9874,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 221, - label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_N-3CCl->C", - kinetics = ArrheniusBM(A=(2.01522e+07,'m^3/(mol*s)'), n=-0.231972, w0=(226970,'J/mol'), E0=(-1645.85,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_N-3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_N-3CCl->C + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_N-4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.0169924,'m^3/(mol*s)'), n=2.72405, w0=(285,'kJ/mol'), E0=(36.3918,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_N-4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_N-3CCl->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_N-4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_N-3CCl->C +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-1C_N-1C-u0_N-4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 222, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-4CF-R", - kinetics = ArrheniusBM(A=(0.0454822,'m^3/(mol*s)'), n=2.13705, w0=(323500,'J/mol'), E0=(44942.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-4CF-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-4CF-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C", + kinetics = ArrheniusBM(A=(1.37382e-05,'m^3/(mol*s)'), n=3.74204, w0=(285,'kJ/mol'), E0=(44.4255,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.027916317733348076, var=8.027715917489672, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C + Total Standard Deviation in ln(k): 5.750202336350368"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-4CF-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C +Total Standard Deviation in ln(k): 5.750202336350368""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-4CF-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C +Total Standard Deviation in ln(k): 5.750202336350368 """, ) entry( index = 223, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(1.17187e-08,'m^3/(mol*s)'), n=3.99558, w0=(323500,'J/mol'), E0=(20391.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-3C-R_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.000978778,'m^3/(mol*s)'), n=3.14895, w0=(285,'kJ/mol'), E0=(52.9088,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11528347022699377, var=11.735046105920542, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R + Total Standard Deviation in ln(k): 7.157168368499517"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 7.157168368499517""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_5BrCFINOPSSi->F_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 7.157168368499517 """, ) entry( index = 224, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-4CF-R", - kinetics = ArrheniusBM(A=(0.315343,'m^3/(mol*s)'), n=2.015, w0=(323500,'J/mol'), E0=(44975.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-4CF-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-4CF-R + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi", + kinetics = ArrheniusBM(A=(0.0104139,'m^3/(mol*s)'), n=2.90017, w0=(285,'kJ/mol'), E0=(47.5449,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-4CF-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-4CF-R +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 225, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-3C-R", - kinetics = ArrheniusBM(A=(5.30094e-09,'m^3/(mol*s)'), n=4.17923, w0=(323500,'J/mol'), E0=(20582.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-3C-R + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi", + kinetics = ArrheniusBM(A=(0.00684122,'m^3/(mol*s)'), n=2.86155, w0=(285,'kJ/mol'), E0=(63.0829,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-3C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_Ext-4CF-R_N-5R!H->Cl_N-5BrCFINOPSSi->F_Ext-3C-R +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-1C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 226, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F", - kinetics = ArrheniusBM(A=(0.0397032,'m^3/(mol*s)'), n=2.51385, w0=(323500,'J/mol'), E0=(51969.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005782572228181063, var=0.0032741965040595632, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F - Total Standard Deviation in ln(k): 0.12924121010462356"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C", + kinetics = ArrheniusBM(A=(3.81151e+14,'m^3/(mol*s)'), n=-1.84158, w0=(246.218,'kJ/mol'), E0=(70.3204,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5597117925445113, var=12.336023647217177, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C + Total Standard Deviation in ln(k): 8.447477082104752"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F -Total Standard Deviation in ln(k): 0.12924121010462356""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C +Total Standard Deviation in ln(k): 8.447477082104752""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F -Total Standard Deviation in ln(k): 0.12924121010462356 +BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C +Total Standard Deviation in ln(k): 8.447477082104752 """, ) entry( index = 227, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_N-5R!H->F", - kinetics = ArrheniusBM(A=(4.66724e-05,'m^3/(mol*s)'), n=3.11447, w0=(323500,'J/mol'), E0=(23964.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_N-5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_N-5R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0", + kinetics = ArrheniusBM(A=(3.0034e+14,'m^3/(mol*s)'), n=-1.81032, w0=(247.011,'kJ/mol'), E0=(70.1742,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5561793243864988, var=12.379179603655746, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0',), comment="""BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0 + Total Standard Deviation in ln(k): 8.45090707775242"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_N-5R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0 +Total Standard Deviation in ln(k): 8.45090707775242""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_N-5R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 11 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0 +Total Standard Deviation in ln(k): 8.45090707775242 """, ) entry( index = 228, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R", - kinetics = ArrheniusBM(A=(0.927,'m^3/(mol*s)'), n=2.44362, w0=(323500,'J/mol'), E0=(41073.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04912247210470259, var=0.05873039802134528, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R - Total Standard Deviation in ln(k): 0.6092579196340154"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.7211e+15,'m^3/(mol*s)'), n=-2.10967, w0=(246.619,'kJ/mol'), E0=(72.9321,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.640186694512548, var=16.79648916746522, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R + Total Standard Deviation in ln(k): 9.824619309213999"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R -Total Standard Deviation in ln(k): 0.6092579196340154""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 9.824619309213999""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R -Total Standard Deviation in ln(k): 0.6092579196340154 +BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 9.824619309213999 """, ) entry( index = 229, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_6R!H->C", - kinetics = ArrheniusBM(A=(874.403,'m^3/(mol*s)'), n=1.67238, w0=(323500,'J/mol'), E0=(48499.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(1.41491e+15,'m^3/(mol*s)'), n=-2.08491, w0=(246.003,'kJ/mol'), E0=(72.7611,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6377376716038478, var=16.999504965923755, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C + Total Standard Deviation in ln(k): 9.867970085750475"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 9.867970085750475""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 9.867970085750475 """, ) entry( index = 230, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(898.897,'m^3/(mol*s)'), n=1.67337, w0=(323500,'J/mol'), E0=(50700.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_N-6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl", + kinetics = ArrheniusBM(A=(2.66025e+11,'m^3/(mol*s)'), n=-1.00751, w0=(244.71,'kJ/mol'), E0=(76.428,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4963403205786405, var=7.063294072897563, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl + Total Standard Deviation in ln(k): 6.575042279141968"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl +Total Standard Deviation in ln(k): 6.575042279141968""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-1C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl +Total Standard Deviation in ln(k): 6.575042279141968 """, ) entry( index = 231, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.56625e-06,'m^3/(mol*s)'), n=4.2085, w0=(323500,'J/mol'), E0=(17687.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.002293917155819721, var=2.289759174481826, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R - Total Standard Deviation in ln(k): 3.0393187504038814"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_3BrClO->Br", + kinetics = ArrheniusBM(A=(8.1e+07,'m^3/(mol*s)'), n=4.57457e-08, w0=(237.5,'kJ/mol'), E0=(58.7611,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_3BrClO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.0393187504038814""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.0393187504038814 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 232, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_5BrF->Br", - kinetics = ArrheniusBM(A=(455.07,'m^3/(mol*s)'), n=1.66953, w0=(323500,'J/mol'), E0=(52930.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_5BrF->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_5BrF->Br + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_N-3BrClO->Br", + kinetics = ArrheniusBM(A=(8.1e+07,'m^3/(mol*s)'), n=5.42152e-08, w0=(251.92,'kJ/mol'), E0=(75.0929,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_N-3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_N-3BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_5BrF->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_N-3BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_5BrF->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->Cl_N-3BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 233, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br", - kinetics = ArrheniusBM(A=(353.002,'m^3/(mol*s)'), n=1.6735, w0=(323500,'J/mol'), E0=(53825.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(9.91483e+10,'m^3/(mol*s)'), n=-0.91402, w0=(246.52,'kJ/mol'), E0=(30.9525,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.20811405009937375, var=1.255128763363552, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl + Total Standard Deviation in ln(k): 2.768855037432941"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl +Total Standard Deviation in ln(k): 2.768855037432941""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl +Total Standard Deviation in ln(k): 2.768855037432941 """, ) entry( index = 234, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.000180709,'m^3/(mol*s)'), n=2.96193, w0=(285000,'J/mol'), E0=(33455.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0028082580359234167, var=0.15366932740888917, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R - Total Standard Deviation in ln(k): 0.7929256974382358"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_4BrCF->Br", + kinetics = ArrheniusBM(A=(9.62687e+10,'m^3/(mol*s)'), n=-0.908295, w0=(237.5,'kJ/mol'), E0=(30.9845,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_4BrCF->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_4BrCF->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R -Total Standard Deviation in ln(k): 0.7929256974382358""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_4BrCF->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R -Total Standard Deviation in ln(k): 0.7929256974382358 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_4BrCF->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 235, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_6R!H->Cl", - kinetics = ArrheniusBM(A=(0.000746917,'m^3/(mol*s)'), n=2.18514, w0=(285000,'J/mol'), E0=(42277.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_6R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_6R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br", + kinetics = ArrheniusBM(A=(5.1419e+14,'m^3/(mol*s)'), n=-2.0792, w0=(248.775,'kJ/mol'), E0=(39.75,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5696669876968484, var=5.8533859808280155, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br + Total Standard Deviation in ln(k): 6.281534405169761"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_6R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br +Total Standard Deviation in ln(k): 6.281534405169761""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_6R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br +Total Standard Deviation in ln(k): 6.281534405169761 """, ) entry( index = 236, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_N-6R!H->Cl", - kinetics = ArrheniusBM(A=(0.000258195,'m^3/(mol*s)'), n=2.26509, w0=(285000,'J/mol'), E0=(35410,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_N-6R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_N-6R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R", + kinetics = ArrheniusBM(A=(5.02027e+10,'m^3/(mol*s)'), n=-1.02645, w0=(248.775,'kJ/mol'), E0=(32.7166,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4265254232671609, var=0.30398645772842897, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R + Total Standard Deviation in ln(k): 2.1769819395142678"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_N-6R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R +Total Standard Deviation in ln(k): 2.1769819395142678""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-1C-R_N-6R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R +Total Standard Deviation in ln(k): 2.1769819395142678 """, ) entry( index = 237, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R", - kinetics = ArrheniusBM(A=(5.07487,'m^3/(mol*s)'), n=1.66708, w0=(285000,'J/mol'), E0=(46664.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09847682045636451, var=3.5506626931928364, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R',), comment="""BM rule fitted to 19 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R - Total Standard Deviation in ln(k): 4.024992040103632"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_3BrClO->Br", + kinetics = ArrheniusBM(A=(2.47962e+10,'m^3/(mol*s)'), n=-0.904814, w0=(237.5,'kJ/mol'), E0=(33.4782,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_3BrClO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 19 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R -Total Standard Deviation in ln(k): 4.024992040103632""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 19 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R -Total Standard Deviation in ln(k): 4.024992040103632 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 238, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C", - kinetics = ArrheniusBM(A=(8.81075e-05,'m^3/(mol*s)'), n=3.34357, w0=(285000,'J/mol'), E0=(47936.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0006795599920784333, var=0.39052057730436157, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C - Total Standard Deviation in ln(k): 1.2544993774709725"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_N-3BrClO->Br", + kinetics = ArrheniusBM(A=(6.2848e+08,'m^3/(mol*s)'), n=-0.515236, w0=(260.05,'kJ/mol'), E0=(7.0959,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_N-3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_N-3BrClO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C -Total Standard Deviation in ln(k): 1.2544993774709725""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_N-3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C -Total Standard Deviation in ln(k): 1.2544993774709725 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_N-3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 239, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C", - kinetics = ArrheniusBM(A=(0.143922,'m^3/(mol*s)'), n=2.44048, w0=(285000,'J/mol'), E0=(49271.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.027948136458935763, var=0.9181193096521969, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C - Total Standard Deviation in ln(k): 1.9911293815490745"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_3BrClO->Br", + kinetics = ArrheniusBM(A=(6.40068e+10,'m^3/(mol*s)'), n=-0.723925, w0=(237.5,'kJ/mol'), E0=(25.6391,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_3BrClO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C -Total Standard Deviation in ln(k): 1.9911293815490745""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C -Total Standard Deviation in ln(k): 1.9911293815490745 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 240, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.000330294,'m^3/(mol*s)'), n=2.80103, w0=(285000,'J/mol'), E0=(38778.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0027563624524001777, var=1.7774069629778333, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R - Total Standard Deviation in ln(k): 2.679626852915243"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_N-3BrClO->Br", + kinetics = ArrheniusBM(A=(3.348e+16,'m^3/(mol*s)'), n=-2.64273, w0=(260.05,'kJ/mol'), E0=(-3.5843,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_N-3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_N-3BrClO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R -Total Standard Deviation in ln(k): 2.679626852915243""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_N-3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R -Total Standard Deviation in ln(k): 2.679626852915243 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_N-3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 241, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(5.46688e-05,'m^3/(mol*s)'), n=3.05096, w0=(285000,'J/mol'), E0=(42425.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-4C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(4.25793e+18,'m^3/(mol*s)'), n=-3.19555, w0=(248.775,'kJ/mol'), E0=(64.3096,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.27803754491902527, var=17.869612490067993, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C + Total Standard Deviation in ln(k): 9.173096021400873"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 9.173096021400873""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 9.173096021400873 """, ) entry( index = 242, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(214.018,'m^3/(mol*s)'), n=0.986263, w0=(285000,'J/mol'), E0=(50189.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05981998444868818, var=8.370678624296, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R - Total Standard Deviation in ln(k): 5.950426072326196"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_3BrClO->Br", + kinetics = ArrheniusBM(A=(1.18385e+10,'m^3/(mol*s)'), n=-0.457979, w0=(237.5,'kJ/mol'), E0=(31.2272,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_3BrClO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R -Total Standard Deviation in ln(k): 5.950426072326196""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R -Total Standard Deviation in ln(k): 5.950426072326196 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 243, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C", - kinetics = ArrheniusBM(A=(0.000105146,'m^3/(mol*s)'), n=3.31908, w0=(285000,'J/mol'), E0=(41967.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0001228506120685026, var=0.18068500119284198, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C - Total Standard Deviation in ln(k): 0.8524625795464832"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-3BrClO->Br", + kinetics = ArrheniusBM(A=(2.59369e+13,'m^3/(mol*s)'), n=-1.98749, w0=(260.05,'kJ/mol'), E0=(21.1726,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-3BrClO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C -Total Standard Deviation in ln(k): 0.8524625795464832""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C -Total Standard Deviation in ln(k): 0.8524625795464832 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 244, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_N-4CF->C", - kinetics = ArrheniusBM(A=(0.0270554,'m^3/(mol*s)'), n=2.71539, w0=(285000,'J/mol'), E0=(50311.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_N-4CF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_N-4CF->C + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_3BrClO->Br", + kinetics = ArrheniusBM(A=(1.03104e+08,'m^3/(mol*s)'), n=-0.000954103, w0=(237.5,'kJ/mol'), E0=(23.7193,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_3BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_N-4CF->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_3BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_N-4CF->C +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_3BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 245, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R", - kinetics = ArrheniusBM(A=(5.14736e+11,'m^3/(mol*s)'), n=-1.43733, w0=(248775,'J/mol'), E0=(32987.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.16852641275786082, var=0.283368096851936, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R - Total Standard Deviation in ln(k): 1.4906003920342725"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_N-3BrClO->Br", + kinetics = ArrheniusBM(A=(7.22697,'m^3/(mol*s)'), n=2.3407, w0=(260.05,'kJ/mol'), E0=(10.5535,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_N-3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_N-3BrClO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R -Total Standard Deviation in ln(k): 1.4906003920342725""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_N-3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R -Total Standard Deviation in ln(k): 1.4906003920342725 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_N-3BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 246, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_3BrClO->Br", - kinetics = ArrheniusBM(A=(1.27147e+10,'m^3/(mol*s)'), n=-0.525071, w0=(237500,'J/mol'), E0=(23750,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_3BrClO->Br + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_N-1C-u0", + kinetics = ArrheniusBM(A=(1.12562e+45,'m^3/(mol*s)'), n=-11.848, w0=(237.5,'kJ/mol'), E0=(6.54161,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_N-1C-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_N-1C-u0 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_3BrClO->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_N-1C-u0 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_3BrClO->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_N-1C-u0 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 247, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_N-3BrClO->Br", - kinetics = ArrheniusBM(A=(2e+07,'m^3/(mol*s)'), n=0, w0=(260050,'J/mol'), E0=(18537.6,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_N-3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_N-3BrClO->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1", + kinetics = ArrheniusBM(A=(1.33201e+16,'m^3/(mol*s)'), n=-2.30486, w0=(272.525,'kJ/mol'), E0=(70.9958,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4716498872885413, var=10.36235049569795, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1 + Total Standard Deviation in ln(k): 7.638413466497605"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_N-3BrClO->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1 +Total Standard Deviation in ln(k): 7.638413466497605""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_N-3BrClO->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1 +Total Standard Deviation in ln(k): 7.638413466497605 """, ) entry( index = 248, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_6R!H->C", - kinetics = ArrheniusBM(A=(0.00138706,'m^3/(mol*s)'), n=2.76619, w0=(323500,'J/mol'), E0=(34165.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C", + kinetics = ArrheniusBM(A=(0.0121066,'m^3/(mol*s)'), n=3.06941, w0=(285,'kJ/mol'), E0=(8.17066,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.0380488558738787, var=16.529552910258243, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C + Total Standard Deviation in ln(k): 10.758724720294069"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C +Total Standard Deviation in ln(k): 10.758724720294069""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C +Total Standard Deviation in ln(k): 10.758724720294069 """, ) entry( index = 249, - label = "Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_N-6R!H->C", - kinetics = ArrheniusBM(A=(0.00946276,'m^3/(mol*s)'), n=2.56954, w0=(323500,'J/mol'), E0=(40522,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_N-6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_4R!H->C", + kinetics = ArrheniusBM(A=(53.4567,'m^3/(mol*s)'), n=1.95515, w0=(285,'kJ/mol'), E0=(4.21632,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8885719586171996, var=36.892930172937085, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_4R!H->C + Total Standard Deviation in ln(k): 14.409263644983783"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_4R!H->C +Total Standard Deviation in ln(k): 14.409263644983783""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->H_3R->C_3C-u1_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClF->Cl_4CF->F_Ext-3C-R_Ext-3C-R_5R!H->F_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_4R!H->C +Total Standard Deviation in ln(k): 14.409263644983783 """, ) entry( index = 250, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(964.854,'m^3/(mol*s)'), n=1.55787, w0=(323500,'J/mol'), E0=(51737.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=6.003155483946566e-05, var=0.035260980847982175, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R - Total Standard Deviation in ln(k): 0.3765981306520775"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(3.12241e+14,'m^3/(mol*s)'), n=-1.56279, w0=(285,'kJ/mol'), E0=(78.9979,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8719483630552657, var=99.25162554994235, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-4R!H->C + Total Standard Deviation in ln(k): 22.163020305985853"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R -Total Standard Deviation in ln(k): 0.3765981306520775""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-4R!H->C +Total Standard Deviation in ln(k): 22.163020305985853""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R -Total Standard Deviation in ln(k): 0.3765981306520775 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-4R!H->C +Total Standard Deviation in ln(k): 22.163020305985853 """, ) entry( index = 251, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_6R!H->F", - kinetics = ArrheniusBM(A=(384.224,'m^3/(mol*s)'), n=1.70269, w0=(323500,'J/mol'), E0=(48256.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_6R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C", + kinetics = ArrheniusBM(A=(2.55902e+08,'m^3/(mol*s)'), n=-0.502127, w0=(260.05,'kJ/mol'), E0=(44.0553,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9820330314860344, var=11.385172333096587, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C + Total Standard Deviation in ln(k): 9.231780939439208"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_6R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C +Total Standard Deviation in ln(k): 9.231780939439208""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_6R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C +Total Standard Deviation in ln(k): 9.231780939439208 """, ) entry( index = 252, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_N-6R!H->F", - kinetics = ArrheniusBM(A=(401.227,'m^3/(mol*s)'), n=1.6928, w0=(323500,'J/mol'), E0=(50270.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_N-6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_N-6R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.30815e+08,'m^3/(mol*s)'), n=-0.48954, w0=(260.05,'kJ/mol'), E0=(44.0003,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9227635461645857, var=11.591998430904013, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R + Total Standard Deviation in ln(k): 9.144027701151593"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_N-6R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R +Total Standard Deviation in ln(k): 9.144027701151593""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_N-6R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R +Total Standard Deviation in ln(k): 9.144027701151593 """, ) entry( index = 253, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_5BrF->Br", - kinetics = ArrheniusBM(A=(579.05,'m^3/(mol*s)'), n=1.60333, w0=(323500,'J/mol'), E0=(53510.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_5BrF->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_5BrF->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(344.157,'m^3/(mol*s)'), n=1.02974, w0=(260.05,'kJ/mol'), E0=(25.989,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=5.343167377397428, var=42.19961664089164, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 26.4480497096621"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_5BrF->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 26.4480497096621""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_5BrF->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 26.4480497096621 """, ) entry( index = 254, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_N-5BrF->Br", - kinetics = ArrheniusBM(A=(1349.13,'m^3/(mol*s)'), n=1.64247, w0=(323500,'J/mol'), E0=(53987.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_N-5BrF->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_N-5BrF->Br + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(43.7346,'m^3/(mol*s)'), n=1.28523, w0=(260.05,'kJ/mol'), E0=(23.4176,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_N-5BrF->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_N-5BrCF->C_Ext-1C-R_N-5BrF->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 255, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_7R!H->Cl", - kinetics = ArrheniusBM(A=(4.43199e-05,'m^3/(mol*s)'), n=3.11015, w0=(285000,'J/mol'), E0=(31496,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_7R!H->Cl + label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(1.62441e+09,'m^3/(mol*s)'), n=-0.646505, w0=(260.05,'kJ/mol'), E0=(15.3018,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_7R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_7R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_N-3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 256, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_N-7R!H->Cl", - kinetics = ArrheniusBM(A=(6.82116e-05,'m^3/(mol*s)'), n=3.11838, w0=(285000,'J/mol'), E0=(33272.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_N-7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_N-7R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(59.3516,'m^3/(mol*s)'), n=1.55074, w0=(236.855,'kJ/mol'), E0=(1.2761,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08714169881633037, var=13.85528350124452, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C',), comment="""BM rule fitted to 28 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 7.681111414013017"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_N-7R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 28 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 7.681111414013017""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_4R!H->Br_Ext-3C-R_Ext-3C-R_Ext-1C-R_N-7R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 28 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 7.681111414013017 """, ) entry( index = 257, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R", - kinetics = ArrheniusBM(A=(480.556,'m^3/(mol*s)'), n=1.29214, w0=(285000,'J/mol'), E0=(50945.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.20624779850418581, var=1.1914187422027946, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R - Total Standard Deviation in ln(k): 2.7064215811898378"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R", + kinetics = ArrheniusBM(A=(5.23448e+09,'m^3/(mol*s)'), n=-1.1124, w0=(249.977,'kJ/mol'), E0=(62.9475,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0111818188144321, var=5.846210419351629, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R + Total Standard Deviation in ln(k): 4.875331532802805"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R -Total Standard Deviation in ln(k): 2.7064215811898378""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R +Total Standard Deviation in ln(k): 4.875331532802805""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R -Total Standard Deviation in ln(k): 2.7064215811898378 +BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R +Total Standard Deviation in ln(k): 4.875331532802805 """, ) entry( index = 258, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br", - kinetics = ArrheniusBM(A=(0.000773894,'m^3/(mol*s)'), n=2.90011, w0=(285000,'J/mol'), E0=(39193.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006620139126459195, var=0.4414694101957124, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br - Total Standard Deviation in ln(k): 1.348642939626891"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(1.28669e+06,'m^3/(mol*s)'), n=-0.0844531, w0=(249.823,'kJ/mol'), E0=(63.1861,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2510323365258838, var=3.418354804226335, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl + Total Standard Deviation in ln(k): 4.337247775418355"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br -Total Standard Deviation in ln(k): 1.348642939626891""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl +Total Standard Deviation in ln(k): 4.337247775418355""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br -Total Standard Deviation in ln(k): 1.348642939626891 +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl +Total Standard Deviation in ln(k): 4.337247775418355 """, ) entry( index = 259, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br", - kinetics = ArrheniusBM(A=(77.9113,'m^3/(mol*s)'), n=1.16951, w0=(285000,'J/mol'), E0=(48855.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.057171631873927896, var=4.879243160035557, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br - Total Standard Deviation in ln(k): 4.571908421191888"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_1BrClO->Br", + kinetics = ArrheniusBM(A=(1882.63,'m^3/(mol*s)'), n=0.917064, w0=(237.5,'kJ/mol'), E0=(55.9763,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_1BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_1BrClO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br -Total Standard Deviation in ln(k): 4.571908421191888""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_1BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br -Total Standard Deviation in ln(k): 4.571908421191888 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_1BrClO->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 260, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_5R!H->C", - kinetics = ArrheniusBM(A=(1.15283e-07,'m^3/(mol*s)'), n=4.09835, w0=(285000,'J/mol'), E0=(37946.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br", + kinetics = ArrheniusBM(A=(0.16235,'m^3/(mol*s)'), n=1.79755, w0=(255.985,'kJ/mol'), E0=(44.882,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3656217827241419, var=0.5826532239546593, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br + Total Standard Deviation in ln(k): 2.448896561288501"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br +Total Standard Deviation in ln(k): 2.448896561288501""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br +Total Standard Deviation in ln(k): 2.448896561288501 """, ) entry( index = 261, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_N-5R!H->C", - kinetics = ArrheniusBM(A=(7.45313e-06,'m^3/(mol*s)'), n=3.64088, w0=(285000,'J/mol'), E0=(42669.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_N-5R!H->C + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_1ClO->O", + kinetics = ArrheniusBM(A=(0.0667867,'m^3/(mol*s)'), n=1.64401, w0=(260.05,'kJ/mol'), E0=(24.0373,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_1ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_1ClO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_1ClO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_4CClF->C_N-5R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_1ClO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 262, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_4ClF->Cl", - kinetics = ArrheniusBM(A=(9.18527e-06,'m^3/(mol*s)'), n=3.62595, w0=(285000,'J/mol'), E0=(30670.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_4ClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_4ClF->Cl + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_N-1ClO->O", + kinetics = ArrheniusBM(A=(247.456,'m^3/(mol*s)'), n=1.14962, w0=(251.92,'kJ/mol'), E0=(72.0616,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_N-1ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_N-1ClO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_4ClF->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_N-1ClO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_4ClF->Cl +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_4R!H->Cl_N-1BrClO->Br_N-1ClO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 263, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl", - kinetics = ArrheniusBM(A=(0.00170737,'m^3/(mol*s)'), n=3.00893, w0=(285000,'J/mol'), E0=(48298.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.4954693600540294e-05, var=0.009081974526389201, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl - Total Standard Deviation in ln(k): 0.1911629898092292"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(76.5728,'m^3/(mol*s)'), n=1.14151, w0=(250.028,'kJ/mol'), E0=(4.47462,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.022715131247957144, var=12.4206240207046, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 7.1223421223897425"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl -Total Standard Deviation in ln(k): 0.1911629898092292""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 7.1223421223897425""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl -Total Standard Deviation in ln(k): 0.1911629898092292 +BM rule fitted to 9 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 7.1223421223897425 """, ) entry( index = 264, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.000200112,'m^3/(mol*s)'), n=2.8105, w0=(285000,'J/mol'), E0=(36982.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0026457385905469433, var=2.1221917761527136, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 2.927094409013472"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0", + kinetics = ArrheniusBM(A=(99305.6,'m^3/(mol*s)'), n=0.306675, w0=(247.164,'kJ/mol'), E0=(18.2029,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.58603702819343, var=6.197247303779576, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0 + Total Standard Deviation in ln(k): 8.975659495835629"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 2.927094409013472""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0 +Total Standard Deviation in ln(k): 8.975659495835629""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 2.927094409013472 +BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0 +Total Standard Deviation in ln(k): 8.975659495835629 """, ) entry( index = 265, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C", - kinetics = ArrheniusBM(A=(185.755,'m^3/(mol*s)'), n=1.11189, w0=(285000,'J/mol'), E0=(50914.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06786545315396314, var=7.550125354714639, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C - Total Standard Deviation in ln(k): 5.679025305484025"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R", + kinetics = ArrheniusBM(A=(498010,'m^3/(mol*s)'), n=0.103666, w0=(245.017,'kJ/mol'), E0=(25.0973,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.23220217998716491, var=0.10631107360748877, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R + Total Standard Deviation in ln(k): 1.2370740315873336"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C -Total Standard Deviation in ln(k): 5.679025305484025""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R +Total Standard Deviation in ln(k): 1.2370740315873336""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C -Total Standard Deviation in ln(k): 5.679025305484025 +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R +Total Standard Deviation in ln(k): 1.2370740315873336 """, ) entry( index = 266, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(0.0089246,'m^3/(mol*s)'), n=1.86732, w0=(285000,'J/mol'), E0=(38831,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_N-5R!H->C + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_4BrCFINOPSSi->Br", + kinetics = ArrheniusBM(A=(1.15e+06,'m^3/(mol*s)'), n=-5.53109e-08, w0=(237.5,'kJ/mol'), E0=(26.8401,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_4BrCFINOPSSi->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_4BrCFINOPSSi->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_4BrCFINOPSSi->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_N-5R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_4BrCFINOPSSi->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 267, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_5R!H->C", - kinetics = ArrheniusBM(A=(0.0105062,'m^3/(mol*s)'), n=2.7954, w0=(285000,'J/mol'), E0=(48899.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br", + kinetics = ArrheniusBM(A=(243227,'m^3/(mol*s)'), n=0.146702, w0=(248.775,'kJ/mol'), E0=(19.5122,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.13003563456222947, var=0.6890225861009108, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br + Total Standard Deviation in ln(k): 1.9908008513258892"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br +Total Standard Deviation in ln(k): 1.9908008513258892""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br +Total Standard Deviation in ln(k): 1.9908008513258892 """, ) entry( index = 268, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_N-5R!H->C", - kinetics = ArrheniusBM(A=(0.0117903,'m^3/(mol*s)'), n=2.75736, w0=(285000,'J/mol'), E0=(50173.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_N-5R!H->C + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_1BrClO->Br", + kinetics = ArrheniusBM(A=(605000,'m^3/(mol*s)'), n=8.05121e-09, w0=(237.5,'kJ/mol'), E0=(27.6304,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_1BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_1BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_1BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-1C-R_Ext-1C-R_N-4R!H->Cl_N-4BrCFO->Br_N-Sp-4CCFFOO=1C_N-4CFO->O_4CF->C_N-5R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_1BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 269, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_3BrClO->Br", - kinetics = ArrheniusBM(A=(2.47962e+10,'m^3/(mol*s)'), n=-0.904814, w0=(237500,'J/mol'), E0=(40176.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_3BrClO->Br + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_N-1BrClO->Br", + kinetics = ArrheniusBM(A=(249985,'m^3/(mol*s)'), n=0.176609, w0=(260.05,'kJ/mol'), E0=(13.6696,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_N-1BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_N-1BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_3BrClO->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_N-1BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_3BrClO->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_Ext-3BrCClO-R_N-4BrCFINOPSSi->Br_N-1BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 270, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_N-3BrClO->Br", - kinetics = ArrheniusBM(A=(1e+07,'m^3/(mol*s)'), n=0, w0=(260050,'J/mol'), E0=(22978,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_N-3BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_N-3BrClO->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br", + kinetics = ArrheniusBM(A=(4.18273e+08,'m^3/(mol*s)'), n=-0.468288, w0=(237.5,'kJ/mol'), E0=(32.1677,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1566065503372975, var=0.022123763318405463, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br + Total Standard Deviation in ln(k): 0.6916692744031697"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_N-3BrClO->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br +Total Standard Deviation in ln(k): 0.6916692744031697""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_N-3BrCClO->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->Cl_N-4BrCF->Br_Ext-1C-R_N-3BrClO->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br +Total Standard Deviation in ln(k): 0.6916692744031697 """, ) entry( index = 271, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_6R!H->Br", - kinetics = ArrheniusBM(A=(659.135,'m^3/(mol*s)'), n=1.65584, w0=(323500,'J/mol'), E0=(54255.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_6R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_6R!H->Br + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi", + kinetics = ArrheniusBM(A=(1.93937e+08,'m^3/(mol*s)'), n=-0.399054, w0=(237.5,'kJ/mol'), E0=(22.3546,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_6R!H->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_6R!H->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 272, - label = "Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_N-6R!H->Br", - kinetics = ArrheniusBM(A=(590.348,'m^3/(mol*s)'), n=1.65419, w0=(323500,'J/mol'), E0=(54373,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_N-6R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_N-6R!H->Br + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi", + kinetics = ArrheniusBM(A=(1.12393e+08,'m^3/(mol*s)'), n=-0.278364, w0=(237.5,'kJ/mol'), E0=(33.4898,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_N-6R!H->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_N-Sp-4R!H=1C_Ext-1C-R_4R!H->F_N-5R!H->Cl_5BrCF->C_Ext-5C-R_Ext-1C-R_N-6R!H->Br +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 273, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_7R!H->Br", - kinetics = ArrheniusBM(A=(0.000381437,'m^3/(mol*s)'), n=3.1179, w0=(285000,'J/mol'), E0=(38337.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_7R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_7R!H->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br", + kinetics = ArrheniusBM(A=(7.53927e+12,'m^3/(mol*s)'), n=-1.97967, w0=(260.05,'kJ/mol'), E0=(5.2511,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.23329868308901133, var=12.147033397099303, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br + Total Standard Deviation in ln(k): 7.573199458376113"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_7R!H->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br +Total Standard Deviation in ln(k): 7.573199458376113""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_7R!H->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br +Total Standard Deviation in ln(k): 7.573199458376113 """, ) entry( index = 274, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br", - kinetics = ArrheniusBM(A=(4759.01,'m^3/(mol*s)'), n=0.986845, w0=(285000,'J/mol'), E0=(52682.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2445648264977929, var=1.8075161306801444, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br - Total Standard Deviation in ln(k): 3.3097284412909818"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi", + kinetics = ArrheniusBM(A=(1.53024e+14,'m^3/(mol*s)'), n=-2.23466, w0=(260.05,'kJ/mol'), E0=(2.6005,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br -Total Standard Deviation in ln(k): 3.3097284412909818""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br -Total Standard Deviation in ln(k): 3.3097284412909818 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 275, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.00030578,'m^3/(mol*s)'), n=2.98502, w0=(285000,'J/mol'), E0=(33258.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.002923684157833714, var=0.10836170129093096, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R - Total Standard Deviation in ln(k): 0.6672714199074092"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi", + kinetics = ArrheniusBM(A=(3.71448e+11,'m^3/(mol*s)'), n=-1.72467, w0=(260.05,'kJ/mol'), E0=(13.3499,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R -Total Standard Deviation in ln(k): 0.6672714199074092""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R -Total Standard Deviation in ln(k): 0.6672714199074092 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_N-Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 276, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_4CClF->Cl", - kinetics = ArrheniusBM(A=(8.64676e-05,'m^3/(mol*s)'), n=3.24132, w0=(285000,'J/mol'), E0=(41193.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_4CClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_4CClF->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0", + kinetics = ArrheniusBM(A=(0.0492229,'m^3/(mol*s)'), n=1.99753, w0=(260.05,'kJ/mol'), E0=(12.3355,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.8806184498345653, var=6.9248612539565215, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0 + Total Standard Deviation in ln(k): 10.000658624978575"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_4CClF->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0 +Total Standard Deviation in ln(k): 10.000658624978575""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_4CClF->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0 +Total Standard Deviation in ln(k): 10.000658624978575 """, ) entry( index = 277, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_N-4CClF->Cl", - kinetics = ArrheniusBM(A=(6.23785e-05,'m^3/(mol*s)'), n=3.19274, w0=(285000,'J/mol'), E0=(40642.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_N-4CClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_N-4CClF->Cl + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0_Ext-3BrCClO-R", + kinetics = ArrheniusBM(A=(1.79213e+06,'m^3/(mol*s)'), n=-0.253483, w0=(260.05,'kJ/mol'), E0=(10.3625,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0_Ext-3BrCClO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0_Ext-3BrCClO-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_N-4CClF->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0_Ext-3BrCClO-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_N-4CClF->Cl +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_N-1BrClO-u0_Ext-3BrCClO-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 278, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C", - kinetics = ArrheniusBM(A=(7.71163,'m^3/(mol*s)'), n=1.60255, w0=(285000,'J/mol'), E0=(47223.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0010547291293545415, var=52.36559508300653, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C - Total Standard Deviation in ln(k): 14.509730241192196"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0", + kinetics = ArrheniusBM(A=(677207,'m^3/(mol*s)'), n=0.545506, w0=(224.796,'kJ/mol'), E0=(9.60204,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0860027509627596, var=3.4083400239492696, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0 + Total Standard Deviation in ln(k): 3.9171670928036404"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C -Total Standard Deviation in ln(k): 14.509730241192196""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0 +Total Standard Deviation in ln(k): 3.9171670928036404""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C -Total Standard Deviation in ln(k): 14.509730241192196 +BM rule fitted to 12 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0 +Total Standard Deviation in ln(k): 3.9171670928036404 """, ) entry( index = 279, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C", - kinetics = ArrheniusBM(A=(0.00746841,'m^3/(mol*s)'), n=2.32272, w0=(285000,'J/mol'), E0=(40495.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.022353407240007513, var=3.3719093137906873, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C - Total Standard Deviation in ln(k): 3.737411120832148"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br", + kinetics = ArrheniusBM(A=(3355.72,'m^3/(mol*s)'), n=1.29508, w0=(220.904,'kJ/mol'), E0=(2.20904,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03569651346497102, var=12.475566987533986, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br + Total Standard Deviation in ln(k): 7.170568121703802"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C -Total Standard Deviation in ln(k): 3.737411120832148""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br +Total Standard Deviation in ln(k): 7.170568121703802""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C -Total Standard Deviation in ln(k): 3.737411120832148 +BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br +Total Standard Deviation in ln(k): 7.170568121703802 """, ) entry( index = 280, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl_Ext-3C-R", - kinetics = ArrheniusBM(A=(1.29521e-05,'m^3/(mol*s)'), n=3.56704, w0=(285000,'J/mol'), E0=(39483.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O", + kinetics = ArrheniusBM(A=(10.0753,'m^3/(mol*s)'), n=1.93706, w0=(212.55,'kJ/mol'), E0=(1.4522,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.344969477292565, var=0.35414155135832764, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O + Total Standard Deviation in ln(k): 2.059771183926704"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O +Total Standard Deviation in ln(k): 2.059771183926704""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_N-4CClF->C_N-4ClF->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O +Total Standard Deviation in ln(k): 2.059771183926704 """, ) entry( index = 281, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.0586022,'m^3/(mol*s)'), n=1.72086, w0=(285000,'J/mol'), E0=(33512.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-1C-R + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_3O-u1", + kinetics = ArrheniusBM(A=(88.3416,'m^3/(mol*s)'), n=1.63658, w0=(212.55,'kJ/mol'), E0=(2.35382,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 282, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R", - kinetics = ArrheniusBM(A=(2.8472e-05,'m^3/(mol*s)'), n=3.18744, w0=(285000,'J/mol'), E0=(38752.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.400365728336307e-06, var=3.3182018065670245, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R - Total Standard Deviation in ln(k): 3.6518329023890828"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_N-3O-u1", + kinetics = ArrheniusBM(A=(19965.9,'m^3/(mol*s)'), n=1.02274, w0=(212.55,'kJ/mol'), E0=(24.6631,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_N-3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R -Total Standard Deviation in ln(k): 3.6518329023890828""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R -Total Standard Deviation in ln(k): 3.6518329023890828 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_3BrCClO->O_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 283, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_Sp-5C=1C", - kinetics = ArrheniusBM(A=(8.28059e-05,'m^3/(mol*s)'), n=3.24854, w0=(285000,'J/mol'), E0=(40150.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_Sp-5C=1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_Sp-5C=1C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O", + kinetics = ArrheniusBM(A=(3.31041e+08,'m^3/(mol*s)'), n=0.0241013, w0=(226.473,'kJ/mol'), E0=(2.26473,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.9411590342588882, var=6.162799249274468, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O + Total Standard Deviation in ln(k): 7.341473194528425"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_Sp-5C=1C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O +Total Standard Deviation in ln(k): 7.341473194528425""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_Sp-5C=1C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O +Total Standard Deviation in ln(k): 7.341473194528425 """, ) entry( index = 284, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C", - kinetics = ArrheniusBM(A=(0.00277396,'m^3/(mol*s)'), n=2.44531, w0=(285000,'J/mol'), E0=(39818.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.012674661724953615, var=11.03129223350531, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C - Total Standard Deviation in ln(k): 6.690250524190503"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1", + kinetics = ArrheniusBM(A=(2.1769e+08,'m^3/(mol*s)'), n=0.0832384, w0=(220.96,'kJ/mol'), E0=(2.31866,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-5.500517280501082, var=48.912378764422165, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1 + Total Standard Deviation in ln(k): 27.8409881501905"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C -Total Standard Deviation in ln(k): 6.690250524190503""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1 +Total Standard Deviation in ln(k): 27.8409881501905""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C -Total Standard Deviation in ln(k): 6.690250524190503 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1 +Total Standard Deviation in ln(k): 27.8409881501905 """, ) entry( index = 285, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl", - kinetics = ArrheniusBM(A=(0.00597426,'m^3/(mol*s)'), n=2.75967, w0=(285000,'J/mol'), E0=(41773.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00014759201242752488, var=2.1953149130367566, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl - Total Standard Deviation in ln(k): 2.970705633055776"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_3BrCCl->C", + kinetics = ArrheniusBM(A=(2.78087e+07,'m^3/(mol*s)'), n=-0.189794, w0=(237.5,'kJ/mol'), E0=(23.7001,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_3BrCCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_3BrCCl->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl -Total Standard Deviation in ln(k): 2.970705633055776""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_3BrCCl->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl -Total Standard Deviation in ln(k): 2.970705633055776 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_3BrCCl->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 286, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl", - kinetics = ArrheniusBM(A=(5.74384e+07,'m^3/(mol*s)'), n=-0.251198, w0=(285000,'J/mol'), E0=(59834.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.02095154746235566, var=7.8620747611145045, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl - Total Standard Deviation in ln(k): 5.673797249440488"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_N-3BrCCl->C", + kinetics = ArrheniusBM(A=(2.81493e+09,'m^3/(mol*s)'), n=-0.232559, w0=(204.42,'kJ/mol'), E0=(11.3183,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_N-3BrCCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_N-3BrCCl->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl -Total Standard Deviation in ln(k): 5.673797249440488""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_N-3BrCCl->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl -Total Standard Deviation in ln(k): 5.673797249440488 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_3BrCCl-u1_N-3BrCCl->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 287, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_4CClF->Cl", - kinetics = ArrheniusBM(A=(8.62315e-05,'m^3/(mol*s)'), n=3.11892, w0=(285000,'J/mol'), E0=(31439.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_4CClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_4CClF->Cl + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_N-3BrCCl-u1", + kinetics = ArrheniusBM(A=(2.41219e+44,'m^3/(mol*s)'), n=-11.6259, w0=(237.5,'kJ/mol'), E0=(2.375,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_N-3BrCCl-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_N-3BrCCl-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_4CClF->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_N-3BrCCl-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_4CClF->Cl +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_1BrClO->Br_N-3BrCClO->O_N-3BrCCl-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 288, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_N-4CClF->Cl", - kinetics = ArrheniusBM(A=(0.000139321,'m^3/(mol*s)'), n=3.1149, w0=(285000,'J/mol'), E0=(33287,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_N-4CClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_N-4CClF->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br", + kinetics = ArrheniusBM(A=(1.17038e+07,'m^3/(mol*s)'), n=0.152564, w0=(227.576,'kJ/mol'), E0=(11.2849,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.20803853506074263, var=3.326114430074154, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br + Total Standard Deviation in ln(k): 4.178873167352673"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_N-4CClF->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br +Total Standard Deviation in ln(k): 4.178873167352673""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_6R!H->Br_Ext-1C-R_N-4CClF->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br +Total Standard Deviation in ln(k): 4.178873167352673 """, ) entry( index = 289, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.000171743,'m^3/(mol*s)'), n=2.56312, w0=(285000,'J/mol'), E0=(33928,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C_Ext-1C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1", + kinetics = ArrheniusBM(A=(3.72289e+07,'m^3/(mol*s)'), n=-0.0251648, w0=(226.192,'kJ/mol'), E0=(11.492,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3214024148413374, var=5.236393739973473, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1 + Total Standard Deviation in ln(k): 5.395012696742996"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1 +Total Standard Deviation in ln(k): 5.395012696742996""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_Sp-6CCFF=1C_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1 +Total Standard Deviation in ln(k): 5.395012696742996 """, ) entry( index = 290, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.00792627,'m^3/(mol*s)'), n=2.4227, w0=(285000,'J/mol'), E0=(40890.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02121621391788451, var=3.2715474241597717, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R - Total Standard Deviation in ln(k): 3.6793554935499233"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_3BrCClO->O", + kinetics = ArrheniusBM(A=(2.18739e+08,'m^3/(mol*s)'), n=-0.68298, w0=(226.97,'kJ/mol'), E0=(-8.25945,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_3BrCClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_3BrCClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R -Total Standard Deviation in ln(k): 3.6793554935499233""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_3BrCClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R -Total Standard Deviation in ln(k): 3.6793554935499233 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_3BrCClO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 291, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.00231591,'m^3/(mol*s)'), n=2.1006, w0=(285000,'J/mol'), E0=(30324.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O", + kinetics = ArrheniusBM(A=(609769,'m^3/(mol*s)'), n=0.595881, w0=(225.998,'kJ/mol'), E0=(8.65768,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3767214803692408, var=6.01359307153392, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O + Total Standard Deviation in ln(k): 5.862673731518171"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O +Total Standard Deviation in ln(k): 5.862673731518171""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O +Total Standard Deviation in ln(k): 5.862673731518171 """, ) entry( index = 292, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C", - kinetics = ArrheniusBM(A=(0.00702378,'m^3/(mol*s)'), n=2.21204, w0=(285000,'J/mol'), E0=(42046.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=9.86779071375884e-06, var=23.58170199429774, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C - Total Standard Deviation in ln(k): 9.735217726183082"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O", + kinetics = ArrheniusBM(A=(84518,'m^3/(mol*s)'), n=0.774569, w0=(233.19,'kJ/mol'), E0=(8.19603,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2936072625424158, var=0.5333824925416483, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O + Total Standard Deviation in ln(k): 2.2018256599179655"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C -Total Standard Deviation in ln(k): 9.735217726183082""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O +Total Standard Deviation in ln(k): 2.2018256599179655""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C -Total Standard Deviation in ln(k): 9.735217726183082 +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O +Total Standard Deviation in ln(k): 2.2018256599179655 """, ) entry( index = 293, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_N-4CClF->C", - kinetics = ArrheniusBM(A=(0.000139659,'m^3/(mol*s)'), n=2.9821, w0=(285000,'J/mol'), E0=(39718.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_N-4CClF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_N-4CClF->C + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_3BrCCl->Br", + kinetics = ArrheniusBM(A=(133.262,'m^3/(mol*s)'), n=1.71978, w0=(212.55,'kJ/mol'), E0=(-2.77863,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_3BrCCl->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_3BrCCl->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_N-4CClF->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_3BrCCl->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_N-4CClF->C +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_3BrCCl->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 294, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_7R!H->Cl", - kinetics = ArrheniusBM(A=(1.87452e-05,'m^3/(mol*s)'), n=3.32701, w0=(285000,'J/mol'), E0=(37930.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_7R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br", + kinetics = ArrheniusBM(A=(1.81444e+06,'m^3/(mol*s)'), n=0.321827, w0=(243.51,'kJ/mol'), E0=(9.69703,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7615087915196876, var=0.011739853077446044, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br + Total Standard Deviation in ln(k): 2.130552925790406"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_7R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br +Total Standard Deviation in ln(k): 2.130552925790406""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_7R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br +Total Standard Deviation in ln(k): 2.130552925790406 """, ) entry( index = 295, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_N-7R!H->Cl", - kinetics = ArrheniusBM(A=(0.000212992,'m^3/(mol*s)'), n=2.83406, w0=(285000,'J/mol'), E0=(40536.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_N-7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_N-7R!H->Cl + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C", + kinetics = ArrheniusBM(A=(2.94036,'m^3/(mol*s)'), n=2.23507, w0=(260.05,'kJ/mol'), E0=(16.2271,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_N-7R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_4CFO->C_Ext-1C-R_Ext-1C-R_Ext-4C-R_N-7R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 296, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.072651,'m^3/(mol*s)'), n=1.9038, w0=(285000,'J/mol'), E0=(39928.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00023943045587580702, var=32.85180916654862, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R - Total Standard Deviation in ln(k): 11.491040943413894"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_N-3CCl->C", + kinetics = ArrheniusBM(A=(2.01522e+07,'m^3/(mol*s)'), n=-0.231972, w0=(226.97,'kJ/mol'), E0=(-4.69625,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_N-3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_N-3CCl->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R -Total Standard Deviation in ln(k): 11.491040943413894""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_N-3CCl->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R -Total Standard Deviation in ln(k): 11.491040943413894 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_N-3CCl->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 297, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.000586117,'m^3/(mol*s)'), n=3.12075, w0=(285000,'J/mol'), E0=(38966.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl_Ext-1C-R + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_N-1ClO->O", + kinetics = ArrheniusBM(A=(3.7e+08,'m^3/(mol*s)'), n=1.5752e-07, w0=(204.42,'kJ/mol'), E0=(10.6728,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_N-1ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_N-1ClO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_N-1ClO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_7CClFINOPSSi->Cl_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_N-1ClO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 298, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.47957e+08,'m^3/(mol*s)'), n=-0.551496, w0=(285000,'J/mol'), E0=(50497.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl_Ext-1C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1", + kinetics = ArrheniusBM(A=(1.55045e+08,'m^3/(mol*s)'), n=-0.0846249, w0=(231.035,'kJ/mol'), E0=(17.2001,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.009826493203659071, var=2.947461971396475, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1 + Total Standard Deviation in ln(k): 3.466453736767797"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1 +Total Standard Deviation in ln(k): 3.466453736767797""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_Ext-6R!H-R_N-7R!H->Br_N-7CClFINOPSSi->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1 +Total Standard Deviation in ln(k): 3.466453736767797 """, ) entry( index = 299, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.000108817,'m^3/(mol*s)'), n=3.14996, w0=(285000,'J/mol'), E0=(37743.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0001416082260973505, var=0.7037461277521883, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 1.6821195936774374"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_1ClO->O", + kinetics = ArrheniusBM(A=(7.2e+07,'m^3/(mol*s)'), n=-2.74108e-08, w0=(235.1,'kJ/mol'), E0=(10.4768,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_1ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_1ClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 1.6821195936774374""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_1ClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 1.6821195936774374 +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_1ClO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 300, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_4CClF->C", - kinetics = ArrheniusBM(A=(2.90405e-05,'m^3/(mol*s)'), n=2.92564, w0=(285000,'J/mol'), E0=(35175,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_4CClF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_4CClF->C + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_N-1ClO->O", + kinetics = ArrheniusBM(A=(22611.5,'m^3/(mol*s)'), n=1.0253, w0=(226.97,'kJ/mol'), E0=(12.7573,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_N-1ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_N-1ClO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_4CClF->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_N-1ClO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_4CClF->C +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_N-3BrCClO-u1_N-1ClO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 301, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_N-4CClF->C", - kinetics = ArrheniusBM(A=(0.00488192,'m^3/(mol*s)'), n=2.35051, w0=(285000,'J/mol'), E0=(40003.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_N-4CClF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_N-4CClF->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0", + kinetics = ArrheniusBM(A=(2439.08,'m^3/(mol*s)'), n=1.21253, w0=(233.668,'kJ/mol'), E0=(2.38918,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04973758122968413, var=0.8451732775787261, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0 + Total Standard Deviation in ln(k): 1.967988032833394"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_N-4CClF->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0 +Total Standard Deviation in ln(k): 1.967988032833394""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_N-4CClF->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0 +Total Standard Deviation in ln(k): 1.967988032833394 """, ) entry( index = 302, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_7R!H->Cl", - kinetics = ArrheniusBM(A=(6.12147e-07,'m^3/(mol*s)'), n=3.64776, w0=(285000,'J/mol'), E0=(32701.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_7R!H->Cl + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_3BrCClO->Br", + kinetics = ArrheniusBM(A=(1.31182e+06,'m^3/(mol*s)'), n=0.464452, w0=(212.55,'kJ/mol'), E0=(27.9816,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_3BrCClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_3BrCClO->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_7R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_3BrCClO->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_7R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_3BrCClO->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 303, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_N-7R!H->Cl", - kinetics = ArrheniusBM(A=(2.44738e-05,'m^3/(mol*s)'), n=2.61697, w0=(285000,'J/mol'), E0=(32715.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_N-7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_N-7R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br", + kinetics = ArrheniusBM(A=(572691,'m^3/(mol*s)'), n=0.516193, w0=(240.707,'kJ/mol'), E0=(8.10252,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.033259621294171295, var=0.0435933174427777, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br + Total Standard Deviation in ln(k): 0.5021357805730207"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_N-7R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br +Total Standard Deviation in ln(k): 0.5021357805730207""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_4CClF->C_Ext-4C-R_N-7R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br +Total Standard Deviation in ln(k): 0.5021357805730207 """, ) entry( index = 304, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_7R!H->Cl", - kinetics = ArrheniusBM(A=(0.000536535,'m^3/(mol*s)'), n=2.88999, w0=(285000,'J/mol'), E0=(39281.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_7R!H->Cl + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_3CClO->Cl", + kinetics = ArrheniusBM(A=(1.13026e+07,'m^3/(mol*s)'), n=0.234452, w0=(226.97,'kJ/mol'), E0=(16.3172,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_3CClO->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_3CClO->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_7R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_3CClO->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_7R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_3CClO->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 305, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_N-7R!H->Cl", - kinetics = ArrheniusBM(A=(0.00816439,'m^3/(mol*s)'), n=1.90059, w0=(285000,'J/mol'), E0=(38785.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_N-7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_N-7R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl", + kinetics = ArrheniusBM(A=(1.4471e+07,'m^3/(mol*s)'), n=0.0254194, w0=(247.575,'kJ/mol'), E0=(6.51295,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.2094973024729323, var=12.338711457678789, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl + Total Standard Deviation in ln(k): 12.593433839132429"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_N-7R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl +Total Standard Deviation in ln(k): 12.593433839132429""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_N-4CClFO->Cl_N-4CFO->C_Ext-1C-R_5R!H->C_N-Sp-5C=1C_Ext-1C-R_Ext-5C-R_N-7R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl +Total Standard Deviation in ln(k): 12.593433839132429 """, ) entry( index = 306, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_9R!H->Cl", - kinetics = ArrheniusBM(A=(0.00179019,'m^3/(mol*s)'), n=2.84887, w0=(285000,'J/mol'), E0=(41260.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_9R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_9R!H->Cl + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_3CO->C", + kinetics = ArrheniusBM(A=(8.30513e+10,'m^3/(mol*s)'), n=-1.51237, w0=(260.05,'kJ/mol'), E0=(8.61773,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_3CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_3CO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_9R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_3CO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_9R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_3CO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 307, - label = "Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-9R!H->Cl", - kinetics = ArrheniusBM(A=(0.00375254,'m^3/(mol*s)'), n=2.67203, w0=(285000,'J/mol'), E0=(42197.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-9R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-9R!H->Cl + label = "Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_N-3CO->C", + kinetics = ArrheniusBM(A=(1.61447e+09,'m^3/(mol*s)'), n=-0.558876, w0=(235.1,'kJ/mol'), E0=(13.0785,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_N-3CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_N-3CO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-9R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_N-3CO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_N-Sp-4R!H=3C_N-4R!H->Br_Ext-3C-R_N-4CClFO->O_Ext-1C-R_N-6R!H->Br_N-Sp-6CCFF=1C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-9R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_N-1BrClO-u0_N-3BrCClO->Br_N-3CClO->Cl_N-3CO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/Cl_Abstraction/rules.py b/input/kinetics/families/Cl_Abstraction/rules.py index b7146ccb7f..5523a450dc 100644 --- a/input/kinetics/families/Cl_Abstraction/rules.py +++ b/input/kinetics/families/Cl_Abstraction/rules.py @@ -24,10994 +24,10994 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(7.23264e+11,'m^3/(mol*s)'), n=-1.51065, w0=(331617,'J/mol'), E0=(86258.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2207527151441772, var=9.400169842575828, Tref=1000.0, N=464, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 464 training reactions at node Root - Total Standard Deviation in ln(k): 6.701111949709109"""), + kinetics = ArrheniusBM(A=(3.8818e+08,'m^3/(mol*s)'), n=-0.452812, w0=(331.857,'kJ/mol'), E0=(83.4605,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2406029078311829, var=9.487340514870478, Tref=1000.0, N=476, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 476 training reactions at node Root + Total Standard Deviation in ln(k): 6.779420034888771"""), rank = 11, - shortDesc = """BM rule fitted to 464 training reactions at node Root -Total Standard Deviation in ln(k): 6.701111949709109""", + shortDesc = """BM rule fitted to 476 training reactions at node Root +Total Standard Deviation in ln(k): 6.779420034888771""", longDesc = """ -BM rule fitted to 464 training reactions at node Root -Total Standard Deviation in ln(k): 6.701111949709109 +BM rule fitted to 476 training reactions at node Root +Total Standard Deviation in ln(k): 6.779420034888771 """, ) entry( index = 2, label = "Root_3R->H", - kinetics = ArrheniusBM(A=(2051.98,'m^3/(mol*s)'), n=1.35725, w0=(375737,'J/mol'), E0=(65546.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.021264975340439366, var=1.4166129901551003, Tref=1000.0, N=78, data_mean=0.0, correlation='Root_3R->H',), comment="""BM rule fitted to 78 training reactions at node Root_3R->H - Total Standard Deviation in ln(k): 2.439496394027913"""), + kinetics = ArrheniusBM(A=(324.429,'m^3/(mol*s)'), n=1.65695, w0=(375.737,'kJ/mol'), E0=(65.0871,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3072552990164269, var=1.41541293709976, Tref=1000.0, N=78, data_mean=0.0, correlation='Root_3R->H',), comment="""BM rule fitted to 78 training reactions at node Root_3R->H + Total Standard Deviation in ln(k): 3.157054179906825"""), rank = 11, shortDesc = """BM rule fitted to 78 training reactions at node Root_3R->H -Total Standard Deviation in ln(k): 2.439496394027913""", +Total Standard Deviation in ln(k): 3.157054179906825""", longDesc = """ BM rule fitted to 78 training reactions at node Root_3R->H -Total Standard Deviation in ln(k): 2.439496394027913 +Total Standard Deviation in ln(k): 3.157054179906825 """, ) entry( index = 3, - label = "Root_N-3R->H", - kinetics = ArrheniusBM(A=(7.58241e+09,'m^3/(mol*s)'), n=-0.994622, w0=(322701,'J/mol'), E0=(82121.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.19866070474170566, var=9.555654490051728, Tref=1000.0, N=386, data_mean=0.0, correlation='Root_N-3R->H',), comment="""BM rule fitted to 386 training reactions at node Root_N-3R->H - Total Standard Deviation in ln(k): 6.696229010948411"""), + label = "Root_3R->H_1R->C", + kinetics = ArrheniusBM(A=(1.8926e-05,'m^3/(mol*s)'), n=3.72123, w0=(377.5,'kJ/mol'), E0=(43.8133,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06153363521668375, var=1.1674350364516553, Tref=1000.0, N=73, data_mean=0.0, correlation='Root_3R->H_1R->C',), comment="""BM rule fitted to 73 training reactions at node Root_3R->H_1R->C + Total Standard Deviation in ln(k): 2.3206814302846337"""), rank = 11, - shortDesc = """BM rule fitted to 386 training reactions at node Root_N-3R->H -Total Standard Deviation in ln(k): 6.696229010948411""", + shortDesc = """BM rule fitted to 73 training reactions at node Root_3R->H_1R->C +Total Standard Deviation in ln(k): 2.3206814302846337""", longDesc = """ -BM rule fitted to 386 training reactions at node Root_N-3R->H -Total Standard Deviation in ln(k): 6.696229010948411 +BM rule fitted to 73 training reactions at node Root_3R->H_1R->C +Total Standard Deviation in ln(k): 2.3206814302846337 """, ) entry( index = 4, - label = "Root_3R->H_1R->C", - kinetics = ArrheniusBM(A=(7.46526e-07,'m^3/(mol*s)'), n=4.15001, w0=(377500,'J/mol'), E0=(42651.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12344030733613352, var=1.1554202393680173, Tref=1000.0, N=73, data_mean=0.0, correlation='Root_3R->H_1R->C',), comment="""BM rule fitted to 73 training reactions at node Root_3R->H_1R->C - Total Standard Deviation in ln(k): 2.4650507997473308"""), + label = "Root_3R->H_1R->C_1C-u0", + kinetics = ArrheniusBM(A=(3.75885e-06,'m^3/(mol*s)'), n=3.92997, w0=(377.5,'kJ/mol'), E0=(41.3104,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.010171341599995703, var=0.9090141464466714, Tref=1000.0, N=65, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0',), comment="""BM rule fitted to 65 training reactions at node Root_3R->H_1R->C_1C-u0 + Total Standard Deviation in ln(k): 1.9369153306639395"""), rank = 11, - shortDesc = """BM rule fitted to 73 training reactions at node Root_3R->H_1R->C -Total Standard Deviation in ln(k): 2.4650507997473308""", + shortDesc = """BM rule fitted to 65 training reactions at node Root_3R->H_1R->C_1C-u0 +Total Standard Deviation in ln(k): 1.9369153306639395""", longDesc = """ -BM rule fitted to 73 training reactions at node Root_3R->H_1R->C -Total Standard Deviation in ln(k): 2.4650507997473308 +BM rule fitted to 65 training reactions at node Root_3R->H_1R->C_1C-u0 +Total Standard Deviation in ln(k): 1.9369153306639395 """, ) entry( index = 5, - label = "Root_3R->H_N-1R->C", - kinetics = ArrheniusBM(A=(8.85,'m^3/(mol*s)'), n=2.24777, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0371460646733894, var=2.49313979339776, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3R->H_N-1R->C',), comment="""BM rule fitted to 5 training reactions at node Root_3R->H_N-1R->C - Total Standard Deviation in ln(k): 3.2587442602142214"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.28851e-06,'m^3/(mol*s)'), n=3.94591, w0=(377.5,'kJ/mol'), E0=(40.985,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.008958494581522685, var=0.9207973187100628, Tref=1000.0, N=64, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R',), comment="""BM rule fitted to 64 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R + Total Standard Deviation in ln(k): 1.9462161661790647"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_3R->H_N-1R->C -Total Standard Deviation in ln(k): 3.2587442602142214""", + shortDesc = """BM rule fitted to 64 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 1.9462161661790647""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_3R->H_N-1R->C -Total Standard Deviation in ln(k): 3.2587442602142214 +BM rule fitted to 64 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 1.9462161661790647 """, ) entry( index = 6, - label = "Root_N-3R->H_1R->H", - kinetics = ArrheniusBM(A=(517.174,'m^3/(mol*s)'), n=1.06849, w0=(375616,'J/mol'), E0=(78038,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06768869673353681, var=3.1436532829805284, Tref=1000.0, N=73, data_mean=0.0, correlation='Root_N-3R->H_1R->H',), comment="""BM rule fitted to 73 training reactions at node Root_N-3R->H_1R->H - Total Standard Deviation in ln(k): 3.724537657393341"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(0.000798217,'m^3/(mol*s)'), n=3.24871, w0=(377.5,'kJ/mol'), E0=(48.194,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.117392811345718, var=0.7677049847729723, Tref=1000.0, N=56, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C',), comment="""BM rule fitted to 56 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C + Total Standard Deviation in ln(k): 2.051481142416793"""), rank = 11, - shortDesc = """BM rule fitted to 73 training reactions at node Root_N-3R->H_1R->H -Total Standard Deviation in ln(k): 3.724537657393341""", + shortDesc = """BM rule fitted to 56 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 2.051481142416793""", longDesc = """ -BM rule fitted to 73 training reactions at node Root_N-3R->H_1R->H -Total Standard Deviation in ln(k): 3.724537657393341 +BM rule fitted to 56 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C +Total Standard Deviation in ln(k): 2.051481142416793 """, ) entry( index = 7, - label = "Root_N-3R->H_N-1R->H", - kinetics = ArrheniusBM(A=(8.73332e+16,'m^3/(mol*s)'), n=-3.0675, w0=(310360,'J/mol'), E0=(94527.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3126959480100204, var=10.113764902544617, Tref=1000.0, N=313, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H',), comment="""BM rule fitted to 313 training reactions at node Root_N-3R->H_N-1R->H - Total Standard Deviation in ln(k): 7.16115597349631"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C", + kinetics = ArrheniusBM(A=(7.68092e-07,'m^3/(mol*s)'), n=4.11481, w0=(377.5,'kJ/mol'), E0=(36.1858,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.029630927091921774, var=0.8612399648374393, Tref=1000.0, N=35, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C',), comment="""BM rule fitted to 35 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C + Total Standard Deviation in ln(k): 1.9349041661131878"""), rank = 11, - shortDesc = """BM rule fitted to 313 training reactions at node Root_N-3R->H_N-1R->H -Total Standard Deviation in ln(k): 7.16115597349631""", + shortDesc = """BM rule fitted to 35 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 1.9349041661131878""", longDesc = """ -BM rule fitted to 313 training reactions at node Root_N-3R->H_N-1R->H -Total Standard Deviation in ln(k): 7.16115597349631 +BM rule fitted to 35 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C +Total Standard Deviation in ln(k): 1.9349041661131878 """, ) entry( index = 8, - label = "Root_3R->H_1R->C_1C-u0", - kinetics = ArrheniusBM(A=(1.48913e-07,'m^3/(mol*s)'), n=4.37039, w0=(377500,'J/mol'), E0=(40634.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.13439982238542433, var=0.8781504845739581, Tref=1000.0, N=65, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0',), comment="""BM rule fitted to 65 training reactions at node Root_3R->H_1R->C_1C-u0 - Total Standard Deviation in ln(k): 2.2163188988359974"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.07874e-07,'m^3/(mol*s)'), n=4.21779, w0=(377.5,'kJ/mol'), E0=(32.1905,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.07764779844235388, var=0.952938858826725, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R',), comment="""BM rule fitted to 26 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 2.1520890328072366"""), rank = 11, - shortDesc = """BM rule fitted to 65 training reactions at node Root_3R->H_1R->C_1C-u0 -Total Standard Deviation in ln(k): 2.2163188988359974""", + shortDesc = """BM rule fitted to 26 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 2.1520890328072366""", longDesc = """ -BM rule fitted to 65 training reactions at node Root_3R->H_1R->C_1C-u0 -Total Standard Deviation in ln(k): 2.2163188988359974 +BM rule fitted to 26 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 2.1520890328072366 """, ) entry( index = 9, - label = "Root_3R->H_1R->C_N-1C-u0", - kinetics = ArrheniusBM(A=(8.57449e-21,'m^3/(mol*s)'), n=8.21027, w0=(377500,'J/mol'), E0=(3830.17,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.39536360992613273, var=1.2807108859294063, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0',), comment="""BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_N-1C-u0 - Total Standard Deviation in ln(k): 3.2621044731922826"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(8.54231e-07,'m^3/(mol*s)'), n=4.09238, w0=(377.5,'kJ/mol'), E0=(25.0585,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1945060516172328, var=0.7962255093201512, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 15 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 2.2775632352632815"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_N-1C-u0 -Total Standard Deviation in ln(k): 3.2621044731922826""", + shortDesc = """BM rule fitted to 15 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.2775632352632815""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_N-1C-u0 -Total Standard Deviation in ln(k): 3.2621044731922826 +BM rule fitted to 15 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.2775632352632815 """, ) entry( index = 10, - label = "Root_3R->H_N-1R->C_1BrClFHO-u0", - kinetics = ArrheniusBM(A=(48.4284,'m^3/(mol*s)'), n=2.08043, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.022845712994763158, var=0.4263642689185543, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_N-1R->C_1BrClFHO-u0',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0 - Total Standard Deviation in ln(k): 1.3664246296001894"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(76300,'m^3/(mol*s)'), n=0.975209, w0=(377.5,'kJ/mol'), E0=(57.2803,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.548414718571427, var=2.261768437179915, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 4.3928829878149"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0 -Total Standard Deviation in ln(k): 1.3664246296001894""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 4.3928829878149""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0 -Total Standard Deviation in ln(k): 1.3664246296001894 +BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 4.3928829878149 """, ) entry( index = 11, - label = "Root_3R->H_N-1R->C_N-1BrClFHO-u0", - kinetics = ArrheniusBM(A=(5996.23,'m^3/(mol*s)'), n=1.20842, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-1R->C_N-1BrClFHO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_N-1BrClFHO-u0 + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_7R!H->C", + kinetics = ArrheniusBM(A=(64.768,'m^3/(mol*s)'), n=1.81809, w0=(377.5,'kJ/mol'), E0=(54.2366,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_N-1BrClFHO-u0 + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_N-1BrClFHO-u0 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 12, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(1.16061e-17,'m^3/(mol*s)'), n=6.88425, w0=(377500,'J/mol'), E0=(26650.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.23369028879605863, var=1.1422848164415893, Tref=1000.0, N=68, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 68 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 2.729776778565254"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(23769.7,'m^3/(mol*s)'), n=1.13885, w0=(377.5,'kJ/mol'), E0=(52.7723,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.40713066901509964, var=3.2061454026843297, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C + Total Standard Deviation in ln(k): 4.612562373643468"""), rank = 11, - shortDesc = """BM rule fitted to 68 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 2.729776778565254""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 4.612562373643468""", longDesc = """ -BM rule fitted to 68 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 2.729776778565254 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 4.612562373643468 """, ) entry( index = 13, - label = "Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.0013899,'m^3/(mol*s)'), n=3.22037, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06812500328699421, var=2.334365244605693, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 3.2341288324948474"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(209.185,'m^3/(mol*s)'), n=1.80526, w0=(377.5,'kJ/mol'), E0=(45.3766,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 3.2341288324948474""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 3.2341288324948474 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 14, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C", - kinetics = ArrheniusBM(A=(4.61801e+18,'m^3/(mol*s)'), n=-3.56299, w0=(319125,'J/mol'), E0=(101739,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.34356952338514407, var=9.715932749711873, Tref=1000.0, N=226, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C',), comment="""BM rule fitted to 226 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C - Total Standard Deviation in ln(k): 7.112077629493091"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F", + kinetics = ArrheniusBM(A=(2.57956,'m^3/(mol*s)'), n=2.23999, w0=(377.5,'kJ/mol'), E0=(54.0084,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.32762508586335115, var=0.24892010259715072, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F + Total Standard Deviation in ln(k): 1.8233788952486925"""), rank = 11, - shortDesc = """BM rule fitted to 226 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C -Total Standard Deviation in ln(k): 7.112077629493091""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F +Total Standard Deviation in ln(k): 1.8233788952486925""", longDesc = """ -BM rule fitted to 226 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C -Total Standard Deviation in ln(k): 7.112077629493091 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F +Total Standard Deviation in ln(k): 1.8233788952486925 """, ) entry( index = 15, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C", - kinetics = ArrheniusBM(A=(1.61683e+06,'m^3/(mol*s)'), n=0.0653341, w0=(287590,'J/mol'), E0=(60073.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1257641727650251, var=10.27938290041031, Tref=1000.0, N=87, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C',), comment="""BM rule fitted to 87 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C - Total Standard Deviation in ln(k): 6.743467086989992"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F_Ext-4C-R", + kinetics = ArrheniusBM(A=(65.426,'m^3/(mol*s)'), n=1.83086, w0=(377.5,'kJ/mol'), E0=(59.9111,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 87 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C -Total Standard Deviation in ln(k): 6.743467086989992""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 87 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C -Total Standard Deviation in ln(k): 6.743467086989992 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 16, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.39589e-07,'m^3/(mol*s)'), n=4.3781, w0=(377500,'J/mol'), E0=(40440.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.13491134996643814, var=0.8913871131680193, Tref=1000.0, N=64, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R',), comment="""BM rule fitted to 64 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R - Total Standard Deviation in ln(k): 2.231709774900501"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F", + kinetics = ArrheniusBM(A=(3.23983e-07,'m^3/(mol*s)'), n=4.20605, w0=(377.5,'kJ/mol'), E0=(17.9473,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2162952616596391, var=0.6316451759696616, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F',), comment="""BM rule fitted to 10 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F + Total Standard Deviation in ln(k): 2.136740848656815"""), rank = 11, - shortDesc = """BM rule fitted to 64 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R -Total Standard Deviation in ln(k): 2.231709774900501""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F +Total Standard Deviation in ln(k): 2.136740848656815""", longDesc = """ -BM rule fitted to 64 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R -Total Standard Deviation in ln(k): 2.231709774900501 +BM rule fitted to 10 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F +Total Standard Deviation in ln(k): 2.136740848656815 """, ) entry( index = 17, - label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R", - kinetics = ArrheniusBM(A=(4.52071e-20,'m^3/(mol*s)'), n=7.98835, w0=(377500,'J/mol'), E0=(-4013.05,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.46502376790797956, var=0.5928579397729297, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R',), comment="""BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R - Total Standard Deviation in ln(k): 2.711992682531702"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O", + kinetics = ArrheniusBM(A=(0.624479,'m^3/(mol*s)'), n=2.40957, w0=(377.5,'kJ/mol'), E0=(44.6542,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.31670101270122164, var=0.17895919769356108, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O + Total Standard Deviation in ln(k): 1.6438056807737946"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R -Total Standard Deviation in ln(k): 2.711992682531702""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O +Total Standard Deviation in ln(k): 1.6438056807737946""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R -Total Standard Deviation in ln(k): 2.711992682531702 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O +Total Standard Deviation in ln(k): 1.6438056807737946 """, ) entry( index = 18, - label = "Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R", - kinetics = ArrheniusBM(A=(17.8513,'m^3/(mol*s)'), n=2.20559, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.029257265796347316, var=0.5901362934183971, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R - Total Standard Deviation in ln(k): 1.6135547983543979"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_6R!H->C", + kinetics = ArrheniusBM(A=(107.671,'m^3/(mol*s)'), n=1.76176, w0=(377.5,'kJ/mol'), E0=(49.448,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R -Total Standard Deviation in ln(k): 1.6135547983543979""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R -Total Standard Deviation in ln(k): 1.6135547983543979 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 19, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1", - kinetics = ArrheniusBM(A=(5.80951e-17,'m^3/(mol*s)'), n=6.65866, w0=(377500,'J/mol'), E0=(28867.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.22120956798864808, var=1.1075974739919268, Tref=1000.0, N=65, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1',), comment="""BM rule fitted to 65 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1 - Total Standard Deviation in ln(k): 2.665635384961141"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_N-6R!H->C", + kinetics = ArrheniusBM(A=(117.661,'m^3/(mol*s)'), n=1.76471, w0=(377.5,'kJ/mol'), E0=(54.223,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 65 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1 -Total Standard Deviation in ln(k): 2.665635384961141""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 65 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1 -Total Standard Deviation in ln(k): 2.665635384961141 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 20, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1", - kinetics = ArrheniusBM(A=(0.00318409,'m^3/(mol*s)'), n=2.92164, w0=(377500,'J/mol'), E0=(67270.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.010105404464754518, var=2.119307810216056, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1 - Total Standard Deviation in ln(k): 2.9438522336227497"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O", + kinetics = ArrheniusBM(A=(0.0217584,'m^3/(mol*s)'), n=2.82195, w0=(377.5,'kJ/mol'), E0=(57.0319,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2183689687248578, var=0.7786312076453775, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O',), comment="""BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O + Total Standard Deviation in ln(k): 2.317645627318183"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1 -Total Standard Deviation in ln(k): 2.9438522336227497""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O +Total Standard Deviation in ln(k): 2.317645627318183""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1 -Total Standard Deviation in ln(k): 2.9438522336227497 +BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O +Total Standard Deviation in ln(k): 2.317645627318183 """, ) entry( index = 21, - label = "Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R", - kinetics = ArrheniusBM(A=(0.000213318,'m^3/(mol*s)'), n=3.47976, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06887581201262677, var=4.341998568827702, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R - Total Standard Deviation in ln(k): 4.3504140684858195"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_5CCl->C", + kinetics = ArrheniusBM(A=(58.4325,'m^3/(mol*s)'), n=1.86734, w0=(377.5,'kJ/mol'), E0=(70.0764,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_5CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_5CCl->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R -Total Standard Deviation in ln(k): 4.3504140684858195""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_5CCl->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R -Total Standard Deviation in ln(k): 4.3504140684858195 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_5CCl->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 22, - label = "Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_3BrClFO-u1", - kinetics = ArrheniusBM(A=(188.748,'m^3/(mol*s)'), n=1.64016, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_3BrClFO-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_3BrClFO-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C", + kinetics = ArrheniusBM(A=(5.32657e-07,'m^3/(mol*s)'), n=4.13914, w0=(377.5,'kJ/mol'), E0=(28.2406,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.20143640593389378, var=0.5890972821345056, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C',), comment="""BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C + Total Standard Deviation in ln(k): 2.04480938255431"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_3BrClFO-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C +Total Standard Deviation in ln(k): 2.04480938255431""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_3BrClFO-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C +Total Standard Deviation in ln(k): 2.04480938255431 """, ) entry( index = 23, - label = "Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_N-3BrClFO-u1", - kinetics = ArrheniusBM(A=(26.7577,'m^3/(mol*s)'), n=1.79078, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_N-3BrClFO-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_N-3BrClFO-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(2.88938,'m^3/(mol*s)'), n=2.20077, w0=(377.5,'kJ/mol'), E0=(65.7265,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.22694998537874672, var=0.5204852738460685, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R',), comment="""BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R + Total Standard Deviation in ln(k): 2.0165355066561204"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_N-3BrClFO-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R +Total Standard Deviation in ln(k): 2.0165355066561204""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_N-3BrClFO-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R +Total Standard Deviation in ln(k): 2.0165355066561204 """, ) entry( index = 24, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0", - kinetics = ArrheniusBM(A=(1.87448e+14,'m^3/(mol*s)'), n=-2.2759, w0=(319419,'J/mol'), E0=(93182.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2741152728475844, var=9.32859608864046, Tref=1000.0, N=213, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0',), comment="""BM rule fitted to 213 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0 - Total Standard Deviation in ln(k): 6.811744172560566"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(14.4896,'m^3/(mol*s)'), n=2.01167, w0=(377.5,'kJ/mol'), E0=(70.9142,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2730863994931993, var=0.30399280637316123, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R + Total Standard Deviation in ln(k): 1.7914682960877815"""), rank = 11, - shortDesc = """BM rule fitted to 213 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0 -Total Standard Deviation in ln(k): 6.811744172560566""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 1.7914682960877815""", longDesc = """ -BM rule fitted to 213 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0 -Total Standard Deviation in ln(k): 6.811744172560566 +BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 1.7914682960877815 """, ) entry( index = 25, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0", - kinetics = ArrheniusBM(A=(3.36993e+40,'m^3/(mol*s)'), n=-9.85127, w0=(314308,'J/mol'), E0=(139568,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6597821362178538, var=13.408268051693932, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0',), comment="""BM rule fitted to 13 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0 - Total Standard Deviation in ln(k): 8.99854303512776"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F", + kinetics = ArrheniusBM(A=(2.49121,'m^3/(mol*s)'), n=2.20599, w0=(377.5,'kJ/mol'), E0=(62.8358,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2506179937365303, var=1.3556002588495772, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F + Total Standard Deviation in ln(k): 2.9638114687139936"""), rank = 11, - shortDesc = """BM rule fitted to 13 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0 -Total Standard Deviation in ln(k): 8.99854303512776""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F +Total Standard Deviation in ln(k): 2.9638114687139936""", longDesc = """ -BM rule fitted to 13 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0 -Total Standard Deviation in ln(k): 8.99854303512776 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F +Total Standard Deviation in ln(k): 2.9638114687139936 """, ) entry( index = 26, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R", - kinetics = ArrheniusBM(A=(3.70746e+11,'m^3/(mol*s)'), n=-1.61299, w0=(293620,'J/mol'), E0=(76906.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.23136605785137682, var=6.705468608317395, Tref=1000.0, N=64, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 64 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R - Total Standard Deviation in ln(k): 5.77256711723601"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_8R!H->C", + kinetics = ArrheniusBM(A=(46.947,'m^3/(mol*s)'), n=1.75719, w0=(377.5,'kJ/mol'), E0=(55.3865,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 64 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 5.77256711723601""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 64 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 5.77256711723601 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 27, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1", - kinetics = ArrheniusBM(A=(6.46274e-05,'m^3/(mol*s)'), n=3.37203, w0=(269156,'J/mol'), E0=(8202.03,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08975645446466793, var=2.823803455321718, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1',), comment="""BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1 - Total Standard Deviation in ln(k): 3.5943109236529653"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_N-8R!H->C", + kinetics = ArrheniusBM(A=(131.082,'m^3/(mol*s)'), n=1.7963, w0=(377.5,'kJ/mol'), E0=(79.2477,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1 -Total Standard Deviation in ln(k): 3.5943109236529653""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1 -Total Standard Deviation in ln(k): 3.5943109236529653 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 28, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1", - kinetics = ArrheniusBM(A=(0.0150053,'m^3/(mol*s)'), n=2.79294, w0=(273380,'J/mol'), E0=(8599.52,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.17111441500871052, var=1.1674674987261746, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1 - Total Standard Deviation in ln(k): 2.596040137982911"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F", + kinetics = ArrheniusBM(A=(94.8048,'m^3/(mol*s)'), n=1.79444, w0=(377.5,'kJ/mol'), E0=(77.032,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3146319062891615, var=0.07356115419209124, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F + Total Standard Deviation in ln(k): 1.334259875314625"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1 -Total Standard Deviation in ln(k): 2.596040137982911""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F +Total Standard Deviation in ln(k): 1.334259875314625""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1 -Total Standard Deviation in ln(k): 2.596040137982911 +BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F +Total Standard Deviation in ln(k): 1.334259875314625 """, ) entry( index = 29, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C", - kinetics = ArrheniusBM(A=(3.63089e-05,'m^3/(mol*s)'), n=3.645, w0=(377500,'J/mol'), E0=(46313.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.09477328167133711, var=0.7668418964341546, Tref=1000.0, N=56, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C',), comment="""BM rule fitted to 56 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C - Total Standard Deviation in ln(k): 1.9936604939403595"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_7CCl->C", + kinetics = ArrheniusBM(A=(81.3833,'m^3/(mol*s)'), n=1.79753, w0=(377.5,'kJ/mol'), E0=(77.7444,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_7CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_7CCl->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 56 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C -Total Standard Deviation in ln(k): 1.9936604939403595""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_7CCl->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 56 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C -Total Standard Deviation in ln(k): 1.9936604939403595 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_7CCl->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 30, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C", - kinetics = ArrheniusBM(A=(1.32676e-17,'m^3/(mol*s)'), n=7.44338, w0=(377500,'J/mol'), E0=(19760.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.32363855066638103, var=1.8319139044865154, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C',), comment="""BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C - Total Standard Deviation in ln(k): 3.5265353111679203"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C", + kinetics = ArrheniusBM(A=(114.913,'m^3/(mol*s)'), n=1.77846, w0=(377.5,'kJ/mol'), E0=(76.8296,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3329899550414647, var=0.08368708760374793, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C + Total Standard Deviation in ln(k): 1.4166023879736023"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C -Total Standard Deviation in ln(k): 3.5265353111679203""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C +Total Standard Deviation in ln(k): 1.4166023879736023""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C -Total Standard Deviation in ln(k): 3.5265353111679203 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C +Total Standard Deviation in ln(k): 1.4166023879736023 """, ) entry( index = 31, - label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O", - kinetics = ArrheniusBM(A=(1.37478e-18,'m^3/(mol*s)'), n=7.566, w0=(377500,'J/mol'), E0=(5968.78,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.13907657185504704, var=3.4263512300213925, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O - Total Standard Deviation in ln(k): 4.060284603815113"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(134.809,'m^3/(mol*s)'), n=1.77494, w0=(377.5,'kJ/mol'), E0=(77.0456,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O -Total Standard Deviation in ln(k): 4.060284603815113""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O -Total Standard Deviation in ln(k): 4.060284603815113 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 32, - label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O", - kinetics = ArrheniusBM(A=(1.26292e-19,'m^3/(mol*s)'), n=7.85869, w0=(377500,'J/mol'), E0=(20211.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1576409641331833, var=1.866047464358928, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O - Total Standard Deviation in ln(k): 3.1346180556813854"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(1740.6,'m^3/(mol*s)'), n=1.39113, w0=(377.5,'kJ/mol'), E0=(70.1458,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3198519715525826, var=1.6097658899727378, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl',), comment="""BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl + Total Standard Deviation in ln(k): 3.347186869393644"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O -Total Standard Deviation in ln(k): 3.1346180556813854""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl +Total Standard Deviation in ln(k): 3.347186869393644""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O -Total Standard Deviation in ln(k): 3.1346180556813854 +BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl +Total Standard Deviation in ln(k): 3.347186869393644 """, ) entry( index = 33, - label = "Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(82.9217,'m^3/(mol*s)'), n=1.97896, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.26468343389694526, var=0.849830612725389, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 2.5131240001728306"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R", + kinetics = ArrheniusBM(A=(11326.4,'m^3/(mol*s)'), n=1.13998, w0=(377.5,'kJ/mol'), E0=(73.5721,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.35653366949045323, var=1.737143867395948, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R + Total Standard Deviation in ln(k): 3.5380691814728364"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 2.5131240001728306""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R +Total Standard Deviation in ln(k): 3.5380691814728364""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 2.5131240001728306 +BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R +Total Standard Deviation in ln(k): 3.5380691814728364 """, ) entry( index = 34, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R", - kinetics = ArrheniusBM(A=(5.73126e-17,'m^3/(mol*s)'), n=6.65818, w0=(377500,'J/mol'), E0=(28867.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.22026743067603313, var=1.1083751274685085, Tref=1000.0, N=64, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R',), comment="""BM rule fitted to 64 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R - Total Standard Deviation in ln(k): 2.664008741352372"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C", + kinetics = ArrheniusBM(A=(18.1398,'m^3/(mol*s)'), n=1.9317, w0=(377.5,'kJ/mol'), E0=(72.9778,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3011723212497701, var=0.00010015117539178098, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C + Total Standard Deviation in ln(k): 0.7767768733811989"""), rank = 11, - shortDesc = """BM rule fitted to 64 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R -Total Standard Deviation in ln(k): 2.664008741352372""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C +Total Standard Deviation in ln(k): 0.7767768733811989""", longDesc = """ -BM rule fitted to 64 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R -Total Standard Deviation in ln(k): 2.664008741352372 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C +Total Standard Deviation in ln(k): 0.7767768733811989 """, ) entry( index = 35, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.0018077,'m^3/(mol*s)'), n=2.92944, w0=(377500,'J/mol'), E0=(66574.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.3849888927152672e-05, var=2.9728619478262157, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R - Total Standard Deviation in ln(k): 3.4565968727046825"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(18.9529,'m^3/(mol*s)'), n=1.91362, w0=(377.5,'kJ/mol'), E0=(72.3512,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R -Total Standard Deviation in ln(k): 3.4565968727046825""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R -Total Standard Deviation in ln(k): 3.4565968727046825 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 36, - label = "Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(7.85979e-05,'m^3/(mol*s)'), n=3.67629, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.4244870208168512, var=8.649035411570846, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 9.474887110430211"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(105.032,'m^3/(mol*s)'), n=1.7316, w0=(377.5,'kJ/mol'), E0=(59.8545,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2352097775278261, var=0.2936591510671025, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C + Total Standard Deviation in ln(k): 1.6773518289528593"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 9.474887110430211""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C +Total Standard Deviation in ln(k): 1.6773518289528593""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 9.474887110430211 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C +Total Standard Deviation in ln(k): 1.6773518289528593 """, ) entry( index = 37, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R", - kinetics = ArrheniusBM(A=(26964.2,'m^3/(mol*s)'), n=0.497401, w0=(326761,'J/mol'), E0=(79095.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1327520644782505, var=5.611915398848727, Tref=1000.0, N=115, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 115 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R - Total Standard Deviation in ln(k): 5.082661379537618"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(36.5503,'m^3/(mol*s)'), n=1.87317, w0=(377.5,'kJ/mol'), E0=(57.1063,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 115 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 5.082661379537618""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 115 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 5.082661379537618 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 38, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O", - kinetics = ArrheniusBM(A=(5.47804e+11,'m^3/(mol*s)'), n=-1.31631, w0=(299500,'J/mol'), E0=(71494.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.19087991795079023, var=2.8272731383793506, Tref=1000.0, N=50, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O',), comment="""BM rule fitted to 50 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O - Total Standard Deviation in ln(k): 3.8504590049363068"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(3.46661e-11,'m^3/(mol*s)'), n=5.3722, w0=(377.5,'kJ/mol'), E0=(21.4695,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0631962955883278, var=1.1814925550432194, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl',), comment="""BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl + Total Standard Deviation in ln(k): 2.3378611972214327"""), rank = 11, - shortDesc = """BM rule fitted to 50 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O -Total Standard Deviation in ln(k): 3.8504590049363068""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 2.3378611972214327""", longDesc = """ -BM rule fitted to 50 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O -Total Standard Deviation in ln(k): 3.8504590049363068 +BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 2.3378611972214327 """, ) entry( index = 39, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O", - kinetics = ArrheniusBM(A=(6.55399e+06,'m^3/(mol*s)'), n=0.0267102, w0=(322579,'J/mol'), E0=(78408.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.14522166770857795, var=7.025227563283947, Tref=1000.0, N=48, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O',), comment="""BM rule fitted to 48 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O - Total Standard Deviation in ln(k): 5.6784581230145434"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C", + kinetics = ArrheniusBM(A=(2.84152e-11,'m^3/(mol*s)'), n=5.39726, w0=(377.5,'kJ/mol'), E0=(17.7125,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0029269335592070123, var=1.8568362843455533, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C + Total Standard Deviation in ln(k): 2.7391219978343577"""), rank = 11, - shortDesc = """BM rule fitted to 48 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O -Total Standard Deviation in ln(k): 5.6784581230145434""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C +Total Standard Deviation in ln(k): 2.7391219978343577""", longDesc = """ -BM rule fitted to 48 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O -Total Standard Deviation in ln(k): 5.6784581230145434 +BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C +Total Standard Deviation in ln(k): 2.7391219978343577 """, ) entry( index = 40, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.74717e+44,'m^3/(mol*s)'), n=-10.9342, w0=(316000,'J/mol'), E0=(143792,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.7114557853948641, var=10.607710545647816, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R',), comment="""BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R - Total Standard Deviation in ln(k): 8.316895334473458"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C", + kinetics = ArrheniusBM(A=(4.30856e-11,'m^3/(mol*s)'), n=5.36062, w0=(377.5,'kJ/mol'), E0=(14.9718,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.15813902881131384, var=3.3651584909989496, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C + Total Standard Deviation in ln(k): 4.074894107837656"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R -Total Standard Deviation in ln(k): 8.316895334473458""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C +Total Standard Deviation in ln(k): 4.074894107837656""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R -Total Standard Deviation in ln(k): 8.316895334473458 +BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C +Total Standard Deviation in ln(k): 4.074894107837656 """, ) entry( index = 41, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.176969,'m^3/(mol*s)'), n=1.82892, w0=(327000,'J/mol'), E0=(78683.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(9.45261e-12,'m^3/(mol*s)'), n=5.55172, w0=(377.5,'kJ/mol'), E0=(5.02272,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3606929559212123, var=7.797089842776355, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R + Total Standard Deviation in ln(k): 6.504139509463156"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R +Total Standard Deviation in ln(k): 6.504139509463156""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R +Total Standard Deviation in ln(k): 6.504139509463156 """, ) entry( index = 42, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.180615,'m^3/(mol*s)'), n=2.22706, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.5296657784779342, var=0.3625135915117447, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 2.5378515183881425"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(30.3495,'m^3/(mol*s)'), n=1.95189, w0=(377.5,'kJ/mol'), E0=(74.2065,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 2.5378515183881425""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 2.5378515183881425 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 43, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(1.01895e+13,'m^3/(mol*s)'), n=-2.08714, w0=(298116,'J/mol'), E0=(81443.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2606317456661369, var=5.554844714491549, Tref=1000.0, N=54, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 54 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 5.379757216681677"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_N-5CFO->C", + kinetics = ArrheniusBM(A=(43.7292,'m^3/(mol*s)'), n=1.85998, w0=(377.5,'kJ/mol'), E0=(65.0469,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_N-5CFO->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_N-5CFO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 54 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 5.379757216681677""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_N-5CFO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 54 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 5.379757216681677 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_N-5CFO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 44, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.00215987,'m^3/(mol*s)'), n=2.88286, w0=(269342,'J/mol'), E0=(24552.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.089637168765086, var=3.5529609363020307, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 4.0040042167732475"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C", + kinetics = ArrheniusBM(A=(0.0219218,'m^3/(mol*s)'), n=2.84996, w0=(377.5,'kJ/mol'), E0=(49.3751,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3509448291920086, var=0.6878191117392113, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C + Total Standard Deviation in ln(k): 2.54439517122495"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 4.0040042167732475""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C +Total Standard Deviation in ln(k): 2.54439517122495""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 4.0040042167732475 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C +Total Standard Deviation in ln(k): 2.54439517122495 """, ) entry( index = 45, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0", - kinetics = ArrheniusBM(A=(0.00689478,'m^3/(mol*s)'), n=2.76337, w0=(269526,'J/mol'), E0=(17664.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.026695899895133816, var=2.363589862815284, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0',), comment="""BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0 - Total Standard Deviation in ln(k): 3.1491490324803997"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_5CFO->C", + kinetics = ArrheniusBM(A=(45.5028,'m^3/(mol*s)'), n=1.93983, w0=(377.5,'kJ/mol'), E0=(57.9734,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_5CFO->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_5CFO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0 -Total Standard Deviation in ln(k): 3.1491490324803997""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_5CFO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0 -Total Standard Deviation in ln(k): 3.1491490324803997 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_5CFO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 46, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0", - kinetics = ArrheniusBM(A=(1.57122e-17,'m^3/(mol*s)'), n=7.12288, w0=(268230,'J/mol'), E0=(-23557.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.795057843230961, var=2.476045630533532, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0 - Total Standard Deviation in ln(k): 10.17730038081239"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_N-5CFO->C", + kinetics = ArrheniusBM(A=(68.8575,'m^3/(mol*s)'), n=1.80771, w0=(377.5,'kJ/mol'), E0=(59.1156,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_N-5CFO->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_N-5CFO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0 -Total Standard Deviation in ln(k): 10.17730038081239""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_N-5CFO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0 -Total Standard Deviation in ln(k): 10.17730038081239 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_N-5CFO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 47, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_1BrClFO->Br", - kinetics = ArrheniusBM(A=(8949.92,'m^3/(mol*s)'), n=1.08089, w0=(245420,'J/mol'), E0=(43308,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_1BrClFO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_1BrClFO->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.000123059,'m^3/(mol*s)'), n=3.51531, w0=(377.5,'kJ/mol'), E0=(47.6848,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1338953470694557, var=1.12808033962407, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R',), comment="""BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R + Total Standard Deviation in ln(k): 2.465672179427275"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_1BrClFO->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 2.465672179427275""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_1BrClFO->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 2.465672179427275 """, ) entry( index = 48, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br", - kinetics = ArrheniusBM(A=(0.10514,'m^3/(mol*s)'), n=2.54361, w0=(276875,'J/mol'), E0=(10694.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.021569978385952957, var=0.6595272106809102, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br - Total Standard Deviation in ln(k): 1.6822669558307568"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C", + kinetics = ArrheniusBM(A=(2.04962e-06,'m^3/(mol*s)'), n=4.02268, w0=(377.5,'kJ/mol'), E0=(45.1858,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1961450496075064, var=2.595726923419656, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C + Total Standard Deviation in ln(k): 3.7227075240077716"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br -Total Standard Deviation in ln(k): 1.6822669558307568""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C +Total Standard Deviation in ln(k): 3.7227075240077716""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br -Total Standard Deviation in ln(k): 1.6822669558307568 +BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C +Total Standard Deviation in ln(k): 3.7227075240077716 """, ) entry( index = 49, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C", - kinetics = ArrheniusBM(A=(6.08146e-08,'m^3/(mol*s)'), n=4.47766, w0=(377500,'J/mol'), E0=(36922.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.13410297587026623, var=0.8429575388571694, Tref=1000.0, N=35, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C',), comment="""BM rule fitted to 35 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C - Total Standard Deviation in ln(k): 2.1775439357387993"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C", + kinetics = ArrheniusBM(A=(1.34152,'m^3/(mol*s)'), n=2.35829, w0=(377.5,'kJ/mol'), E0=(61.241,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2392492890249638, var=4.250055235487042, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C + Total Standard Deviation in ln(k): 4.734022961128598"""), rank = 11, - shortDesc = """BM rule fitted to 35 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C -Total Standard Deviation in ln(k): 2.1775439357387993""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C +Total Standard Deviation in ln(k): 4.734022961128598""", longDesc = """ -BM rule fitted to 35 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C -Total Standard Deviation in ln(k): 2.1775439357387993 +BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C +Total Standard Deviation in ln(k): 4.734022961128598 """, ) entry( index = 50, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C", - kinetics = ArrheniusBM(A=(4.2037,'m^3/(mol*s)'), n=2.1387, w0=(377500,'J/mol'), E0=(60236.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03145473163038932, var=0.6152804767056035, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C',), comment="""BM rule fitted to 21 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C - Total Standard Deviation in ln(k): 1.6515424992261136"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.0201286,'m^3/(mol*s)'), n=2.88764, w0=(377.5,'kJ/mol'), E0=(52.6102,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.27127770748759755, var=11.312145116802764, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R + Total Standard Deviation in ln(k): 7.424234527753133"""), rank = 11, - shortDesc = """BM rule fitted to 21 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C -Total Standard Deviation in ln(k): 1.6515424992261136""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R +Total Standard Deviation in ln(k): 7.424234527753133""", longDesc = """ -BM rule fitted to 21 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C -Total Standard Deviation in ln(k): 1.6515424992261136 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R +Total Standard Deviation in ln(k): 7.424234527753133 """, ) entry( index = 51, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C", - kinetics = ArrheniusBM(A=(6.10154e-15,'m^3/(mol*s)'), n=6.58711, w0=(377500,'J/mol'), E0=(26848.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03414571955190233, var=1.0786998487111124, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C',), comment="""BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C - Total Standard Deviation in ln(k): 2.167920660300313"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(14.0202,'m^3/(mol*s)'), n=1.96824, w0=(377.5,'kJ/mol'), E0=(64.7938,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C -Total Standard Deviation in ln(k): 2.167920660300313""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C -Total Standard Deviation in ln(k): 2.167920660300313 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 52, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-Sp-4R!H=1C", - kinetics = ArrheniusBM(A=(0.00117184,'m^3/(mol*s)'), n=3.76336, w0=(377500,'J/mol'), E0=(56536.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-Sp-4R!H=1C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-Sp-4R!H=1C + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_N-Sp-5C-4C", + kinetics = ArrheniusBM(A=(43.2043,'m^3/(mol*s)'), n=1.91844, w0=(377.5,'kJ/mol'), E0=(74.5888,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_N-Sp-5C-4C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_N-Sp-5C-4C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-Sp-4R!H=1C + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_N-Sp-5C-4C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-Sp-4R!H=1C +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_N-Sp-5C-4C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 53, - label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R", - kinetics = ArrheniusBM(A=(1459.52,'m^3/(mol*s)'), n=1.33971, w0=(377500,'J/mol'), E0=(47356.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.010539352418119617, var=0.8800779872505192, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R - Total Standard Deviation in ln(k): 1.907172314893019"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(67.426,'m^3/(mol*s)'), n=1.87326, w0=(377.5,'kJ/mol'), E0=(61.4543,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2848241365299478, var=0.42960569809988525, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C + Total Standard Deviation in ln(k): 2.0296283701384414"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R -Total Standard Deviation in ln(k): 1.907172314893019""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C +Total Standard Deviation in ln(k): 2.0296283701384414""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R -Total Standard Deviation in ln(k): 1.907172314893019 +BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C +Total Standard Deviation in ln(k): 2.0296283701384414 """, ) entry( index = 54, - label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-4BrCClFINPSSi-R", - kinetics = ArrheniusBM(A=(23.5467,'m^3/(mol*s)'), n=1.8421, w0=(377500,'J/mol'), E0=(70516.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-4BrCClFINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-4BrCClFINPSSi-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(57.1916,'m^3/(mol*s)'), n=1.89941, w0=(377.5,'kJ/mol'), E0=(58.5224,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.27751844588963204, var=0.9289435039664459, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R + Total Standard Deviation in ln(k): 2.6294805817055322"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-4BrCClFINPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 2.6294805817055322""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-4BrCClFINPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 2.6294805817055322 """, ) entry( index = 55, - label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-1C-R", - kinetics = ArrheniusBM(A=(42.4593,'m^3/(mol*s)'), n=1.81356, w0=(377500,'J/mol'), E0=(84789.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-1C-R + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(34.7298,'m^3/(mol*s)'), n=1.98737, w0=(377.5,'kJ/mol'), E0=(56.315,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 56, - label = "Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(1437.58,'m^3/(mol*s)'), n=1.62878, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_Sp-5R!H-4R!H + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_5BrClFINOPSSi->F", + kinetics = ArrheniusBM(A=(21.2149,'m^3/(mol*s)'), n=2.00716, w0=(377.5,'kJ/mol'), E0=(64.4355,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_5BrClFINOPSSi->F',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_5BrClFINOPSSi->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_Sp-5R!H-4R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_5BrClFINOPSSi->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_Sp-5R!H-4R!H +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_5BrClFINOPSSi->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 57, - label = "Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(686.74,'m^3/(mol*s)'), n=1.69184, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->F", + kinetics = ArrheniusBM(A=(28.5031,'m^3/(mol*s)'), n=1.97907, w0=(377.5,'kJ/mol'), E0=(61.3786,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->F',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 58, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl", - kinetics = ArrheniusBM(A=(3.9654e-16,'m^3/(mol*s)'), n=6.35867, w0=(377500,'J/mol'), E0=(30405.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.20644068573601915, var=1.4582213847955519, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl',), comment="""BM rule fitted to 28 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl - Total Standard Deviation in ln(k): 2.9395498737373496"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C", + kinetics = ArrheniusBM(A=(6.04738,'m^3/(mol*s)'), n=2.13423, w0=(377.5,'kJ/mol'), E0=(60.9337,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.23296921159839126, var=0.5969982171627074, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C',), comment="""BM rule fitted to 21 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C + Total Standard Deviation in ln(k): 2.1343215610281585"""), rank = 11, - shortDesc = """BM rule fitted to 28 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl -Total Standard Deviation in ln(k): 2.9395498737373496""", + shortDesc = """BM rule fitted to 21 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 2.1343215610281585""", longDesc = """ -BM rule fitted to 28 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl -Total Standard Deviation in ln(k): 2.9395498737373496 +BM rule fitted to 21 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C +Total Standard Deviation in ln(k): 2.1343215610281585 """, ) entry( index = 59, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(2.89724e-16,'m^3/(mol*s)'), n=6.48417, w0=(377500,'J/mol'), E0=(32845.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.20653404277666482, var=0.9691475015065592, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl',), comment="""BM rule fitted to 36 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl - Total Standard Deviation in ln(k): 2.4924970053840427"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl", + kinetics = ArrheniusBM(A=(1.10065,'m^3/(mol*s)'), n=2.34562, w0=(377.5,'kJ/mol'), E0=(56.2528,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.19108460837767144, var=0.6764118408868596, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl',), comment="""BM rule fitted to 14 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl + Total Standard Deviation in ln(k): 2.1288916236234887"""), rank = 11, - shortDesc = """BM rule fitted to 36 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 2.4924970053840427""", + shortDesc = """BM rule fitted to 14 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl +Total Standard Deviation in ln(k): 2.1288916236234887""", longDesc = """ -BM rule fitted to 36 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 2.4924970053840427 +BM rule fitted to 14 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl +Total Standard Deviation in ln(k): 2.1288916236234887 """, ) entry( index = 60, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_4R!H->C", - kinetics = ArrheniusBM(A=(0.00118183,'m^3/(mol*s)'), n=2.92126, w0=(377500,'J/mol'), E0=(57174.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_4R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.84628,'m^3/(mol*s)'), n=2.28096, w0=(377.5,'kJ/mol'), E0=(56.4287,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.20767318122214976, var=0.7105321876327274, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R',), comment="""BM rule fitted to 13 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R + Total Standard Deviation in ln(k): 2.211644681631511"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 13 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 2.211644681631511""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 13 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 2.211644681631511 """, ) entry( index = 61, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_N-4R!H->C", - kinetics = ArrheniusBM(A=(0.000796126,'m^3/(mol*s)'), n=2.83903, w0=(377500,'J/mol'), E0=(59376.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_N-4R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(2900.89,'m^3/(mol*s)'), n=1.38212, w0=(377.5,'kJ/mol'), E0=(65.1067,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24709391496755967, var=0.23015218609245378, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl + Total Standard Deviation in ln(k): 1.5825941789666835"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_N-4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl +Total Standard Deviation in ln(k): 1.5825941789666835""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_N-4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl +Total Standard Deviation in ln(k): 1.5825941789666835 """, ) entry( index = 62, - label = "Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(0.0048769,'m^3/(mol*s)'), n=3.00364, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_Sp-5R!H-4R!H - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R", + kinetics = ArrheniusBM(A=(1307.66,'m^3/(mol*s)'), n=1.48313, w0=(377.5,'kJ/mol'), E0=(62.238,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.23990289343606502, var=0.0918047260615839, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R + Total Standard Deviation in ln(k): 1.2101916785187972"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 1.2101916785187972""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 1.2101916785187972 """, ) entry( index = 63, - label = "Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(0.0011727,'m^3/(mol*s)'), n=2.96521, w0=(350000,'J/mol'), E0=(35000,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl", + kinetics = ArrheniusBM(A=(179.007,'m^3/(mol*s)'), n=1.73491, w0=(377.5,'kJ/mol'), E0=(58.5179,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 64, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl", - kinetics = ArrheniusBM(A=(0.164995,'m^3/(mol*s)'), n=1.95686, w0=(327000,'J/mol'), E0=(68257.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05524205513082842, var=6.077406677218294, Tref=1000.0, N=50, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl',), comment="""BM rule fitted to 50 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl - Total Standard Deviation in ln(k): 5.080951593105803"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl", + kinetics = ArrheniusBM(A=(120.578,'m^3/(mol*s)'), n=1.77539, w0=(377.5,'kJ/mol'), E0=(59.4028,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 50 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl -Total Standard Deviation in ln(k): 5.080951593105803""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 50 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl -Total Standard Deviation in ln(k): 5.080951593105803 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 65, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(1.82986e+07,'m^3/(mol*s)'), n=-0.276617, w0=(326577,'J/mol'), E0=(84987.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.17148853171779782, var=5.035225132141483, Tref=1000.0, N=65, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl',), comment="""BM rule fitted to 65 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl - Total Standard Deviation in ln(k): 4.929362358467084"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(9.02061e-06,'m^3/(mol*s)'), n=3.79757, w0=(377.5,'kJ/mol'), E0=(41.0721,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06605471591054306, var=0.7743806558454761, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl',), comment="""BM rule fitted to 10 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl + Total Standard Deviation in ln(k): 1.9301114568230497"""), rank = 11, - shortDesc = """BM rule fitted to 65 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 4.929362358467084""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 1.9301114568230497""", longDesc = """ -BM rule fitted to 65 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 4.929362358467084 +BM rule fitted to 10 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 1.9301114568230497 """, ) entry( index = 66, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R", - kinetics = ArrheniusBM(A=(6.1218e+10,'m^3/(mol*s)'), n=-1.05135, w0=(299500,'J/mol'), E0=(68925,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.17697335840291994, var=2.7163371452624165, Tref=1000.0, N=48, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R',), comment="""BM rule fitted to 48 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R - Total Standard Deviation in ln(k): 3.748723529571859"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(212.326,'m^3/(mol*s)'), n=1.6665, w0=(377.5,'kJ/mol'), E0=(58.0124,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.34229530228558047, var=1.412572983162815, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C',), comment="""BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 3.2427004410805753"""), rank = 11, - shortDesc = """BM rule fitted to 48 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R -Total Standard Deviation in ln(k): 3.748723529571859""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 3.2427004410805753""", longDesc = """ -BM rule fitted to 48 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R -Total Standard Deviation in ln(k): 3.748723529571859 +BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 3.2427004410805753 """, ) entry( index = 67, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_3O-u1", - kinetics = ArrheniusBM(A=(0.0967719,'m^3/(mol*s)'), n=2.92787, w0=(299500,'J/mol'), E0=(28316.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R", + kinetics = ArrheniusBM(A=(302.582,'m^3/(mol*s)'), n=1.60363, w0=(377.5,'kJ/mol'), E0=(57.1888,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.34186584228000405, var=2.149747685655175, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R + Total Standard Deviation in ln(k): 3.798305559378503"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R +Total Standard Deviation in ln(k): 3.798305559378503""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R +Total Standard Deviation in ln(k): 3.798305559378503 """, ) entry( index = 68, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_N-3O-u1", - kinetics = ArrheniusBM(A=(10.5404,'m^3/(mol*s)'), n=2.14943, w0=(299500,'J/mol'), E0=(69107.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_N-3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R", + kinetics = ArrheniusBM(A=(183.986,'m^3/(mol*s)'), n=1.77285, w0=(377.5,'kJ/mol'), E0=(56.8752,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3222175853065505, var=6.5136130954371705, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R + Total Standard Deviation in ln(k): 5.926032899935359"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R +Total Standard Deviation in ln(k): 5.926032899935359""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R +Total Standard Deviation in ln(k): 5.926032899935359 """, ) entry( index = 69, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_3CClF->F", - kinetics = ArrheniusBM(A=(1430.74,'m^3/(mol*s)'), n=1.46983, w0=(288770,'J/mol'), E0=(23196.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_3CClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_3CClF->F + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C", + kinetics = ArrheniusBM(A=(41.157,'m^3/(mol*s)'), n=1.86255, w0=(377.5,'kJ/mol'), E0=(57.4087,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_3CClF->F + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_3CClF->F +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 70, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F", - kinetics = ArrheniusBM(A=(1.40468e+07,'m^3/(mol*s)'), n=-0.0771526, w0=(323298,'J/mol'), E0=(80202.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.15228200046856405, var=5.619877508276971, Tref=1000.0, N=47, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F',), comment="""BM rule fitted to 47 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F - Total Standard Deviation in ln(k): 5.1350993652311745"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(163.845,'m^3/(mol*s)'), n=1.8839, w0=(377.5,'kJ/mol'), E0=(54.4923,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 47 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F -Total Standard Deviation in ln(k): 5.1350993652311745""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 47 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F -Total Standard Deviation in ln(k): 5.1350993652311745 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 71, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(2.09006e+21,'m^3/(mol*s)'), n=-4.10814, w0=(327000,'J/mol'), E0=(106777,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.39843966580876133, var=8.026128845913885, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 6.680604023483769"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C", + kinetics = ArrheniusBM(A=(24.8273,'m^3/(mol*s)'), n=1.88378, w0=(377.5,'kJ/mol'), E0=(58.5286,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 6.680604023483769""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 6.680604023483769 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 72, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(2.78113e+14,'m^3/(mol*s)'), n=-2.10909, w0=(299500,'J/mol'), E0=(7592.47,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6747394411670511, var=18.21361337277451, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 10.251015343457274"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(17440.8,'m^3/(mol*s)'), n=0.915521, w0=(377.5,'kJ/mol'), E0=(57.1047,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 10.251015343457274""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 10.251015343457274 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 73, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_3O-u1", - kinetics = ArrheniusBM(A=(0.01606,'m^3/(mol*s)'), n=2.58252, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(4.60693,'m^3/(mol*s)'), n=2.18106, w0=(377.5,'kJ/mol'), E0=(63.1102,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2497255497440884, var=0.5011957097798698, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 2.0467068780377606"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 2.0467068780377606""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 2.0467068780377606 """, ) entry( index = 74, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_N-3O-u1", - kinetics = ArrheniusBM(A=(5.81832,'m^3/(mol*s)'), n=1.87825, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_N-3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.80928,'m^3/(mol*s)'), n=2.22816, w0=(377.5,'kJ/mol'), E0=(60.5169,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2537892144591133, var=0.5468567014103751, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R + Total Standard Deviation in ln(k): 2.1201581225925965"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 2.1201581225925965""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 2.1201581225925965 """, ) entry( index = 75, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0", - kinetics = ArrheniusBM(A=(102962,'m^3/(mol*s)'), n=0.387056, w0=(296732,'J/mol'), E0=(57291.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.14167952907987863, var=2.9986685059745675, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0',), comment="""BM rule fitted to 27 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0 - Total Standard Deviation in ln(k): 3.8275110820727924"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_5FO->O", + kinetics = ArrheniusBM(A=(185.874,'m^3/(mol*s)'), n=1.75948, w0=(377.5,'kJ/mol'), E0=(69.4855,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_5FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_5FO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 27 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0 -Total Standard Deviation in ln(k): 3.8275110820727924""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_5FO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 27 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0 -Total Standard Deviation in ln(k): 3.8275110820727924 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_5FO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 76, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0", - kinetics = ArrheniusBM(A=(3.16054e+12,'m^3/(mol*s)'), n=-2.05419, w0=(299500,'J/mol'), E0=(85707.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.23301877320014874, var=4.46252865739887, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0',), comment="""BM rule fitted to 27 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0 - Total Standard Deviation in ln(k): 4.820416613224259"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_N-5FO->O", + kinetics = ArrheniusBM(A=(84.18,'m^3/(mol*s)'), n=1.82792, w0=(377.5,'kJ/mol'), E0=(60.5485,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_N-5FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_N-5FO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 27 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0 -Total Standard Deviation in ln(k): 4.820416613224259""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_N-5FO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 27 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0 -Total Standard Deviation in ln(k): 4.820416613224259 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_N-5FO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 77, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(0.00169657,'m^3/(mol*s)'), n=3.02018, w0=(272000,'J/mol'), E0=(15214.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008044831746981432, var=2.107299637979286, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R - Total Standard Deviation in ln(k): 2.930395047845308"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C", + kinetics = ArrheniusBM(A=(4.2966,'m^3/(mol*s)'), n=2.17487, w0=(377.5,'kJ/mol'), E0=(64.7641,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.32813388838578084, var=2.3032276154566196, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C + Total Standard Deviation in ln(k): 3.8669208014171277"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 2.930395047845308""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C +Total Standard Deviation in ln(k): 3.8669208014171277""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 2.930395047845308 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C +Total Standard Deviation in ln(k): 3.8669208014171277 """, ) entry( index = 78, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C", - kinetics = ArrheniusBM(A=(15.7503,'m^3/(mol*s)'), n=1.49986, w0=(272000,'J/mol'), E0=(32952.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.15082079723906588, var=0.10949075809424502, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C - Total Standard Deviation in ln(k): 1.0423012896301798"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C -Total Standard Deviation in ln(k): 1.0423012896301798""", + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_5FO->O", + kinetics = ArrheniusBM(A=(52.0355,'m^3/(mol*s)'), n=1.85451, w0=(377.5,'kJ/mol'), E0=(72.1297,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_5FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_5FO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_5FO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C -Total Standard Deviation in ln(k): 1.0423012896301798 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_5FO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 79, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C", - kinetics = ArrheniusBM(A=(6.62829e-06,'m^3/(mol*s)'), n=3.6289, w0=(263140,'J/mol'), E0=(3104.65,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06405698985694609, var=1.2498944744388731, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C - Total Standard Deviation in ln(k): 2.4022145552736376"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_N-5FO->O", + kinetics = ArrheniusBM(A=(40.2856,'m^3/(mol*s)'), n=1.90639, w0=(377.5,'kJ/mol'), E0=(63.2876,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_N-5FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_N-5FO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C -Total Standard Deviation in ln(k): 2.4022145552736376""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_N-5FO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C -Total Standard Deviation in ln(k): 2.4022145552736376 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_N-5FO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 80, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.000600926,'m^3/(mol*s)'), n=3.23718, w0=(299500,'J/mol'), E0=(9179.27,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3123315256373949, var=8.00254642399521, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 6.455902004335112"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C", + kinetics = ArrheniusBM(A=(67.2815,'m^3/(mol*s)'), n=1.83026, w0=(377.5,'kJ/mol'), E0=(67.7675,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 6.455902004335112""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 6.455902004335112 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 81, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.00225141,'m^3/(mol*s)'), n=2.86789, w0=(262032,'J/mol'), E0=(14124.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06110218493841438, var=2.3996353664799237, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 3.2590093689224884"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl", + kinetics = ArrheniusBM(A=(1.18709,'m^3/(mol*s)'), n=2.33804, w0=(377.5,'kJ/mol'), E0=(63.7096,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.22374231782283832, var=0.2108076454393995, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl',), comment="""BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl + Total Standard Deviation in ln(k): 1.4826165559006175"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 3.2590093689224884""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl +Total Standard Deviation in ln(k): 1.4826165559006175""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 3.2590093689224884 +BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl +Total Standard Deviation in ln(k): 1.4826165559006175 """, ) entry( index = 82, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_3BrCClFINOPSSi->Br", - kinetics = ArrheniusBM(A=(1.3609e+06,'m^3/(mol*s)'), n=0.498188, w0=(245420,'J/mol'), E0=(45386.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_3BrCClFINOPSSi->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_3BrCClFINOPSSi->Br + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_4BrFO->O", + kinetics = ArrheniusBM(A=(28.207,'m^3/(mol*s)'), n=1.91432, w0=(377.5,'kJ/mol'), E0=(60.9389,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_4BrFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_4BrFO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_3BrCClFINOPSSi->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_4BrFO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_3BrCClFINOPSSi->Br +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_4BrFO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 83, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br", - kinetics = ArrheniusBM(A=(2.05451e-06,'m^3/(mol*s)'), n=3.77469, w0=(275833,'J/mol'), E0=(-16777.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.9077434363744121, var=3.9247362195243802, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br - Total Standard Deviation in ln(k): 8.76489525838352"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O", + kinetics = ArrheniusBM(A=(0.756588,'m^3/(mol*s)'), n=2.39901, w0=(377.5,'kJ/mol'), E0=(64.2621,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2288426979434886, var=0.1663094860786253, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O',), comment="""BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O + Total Standard Deviation in ln(k): 1.3925338693676457"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br -Total Standard Deviation in ln(k): 8.76489525838352""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O +Total Standard Deviation in ln(k): 1.3925338693676457""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br -Total Standard Deviation in ln(k): 8.76489525838352 +BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O +Total Standard Deviation in ln(k): 1.3925338693676457 """, ) entry( index = 84, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0", - kinetics = ArrheniusBM(A=(0.20598,'m^3/(mol*s)'), n=2.46326, w0=(273643,'J/mol'), E0=(11830.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.009474708677514798, var=0.8190969158363606, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0 - Total Standard Deviation in ln(k): 1.838170697139568"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br", + kinetics = ArrheniusBM(A=(22.8943,'m^3/(mol*s)'), n=1.98539, w0=(377.5,'kJ/mol'), E0=(72.2861,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2556636615189453, var=0.40459050363563204, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br + Total Standard Deviation in ln(k): 1.9175314517818993"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0 -Total Standard Deviation in ln(k): 1.838170697139568""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br +Total Standard Deviation in ln(k): 1.9175314517818993""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0 -Total Standard Deviation in ln(k): 1.838170697139568 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br +Total Standard Deviation in ln(k): 1.9175314517818993 """, ) entry( index = 85, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_N-1ClO-u0", - kinetics = ArrheniusBM(A=(49.4221,'m^3/(mol*s)'), n=1.71189, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_N-1ClO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_N-1ClO-u0 + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br_Ext-1C-R", + kinetics = ArrheniusBM(A=(71.139,'m^3/(mol*s)'), n=1.83301, w0=(377.5,'kJ/mol'), E0=(70.4116,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_N-1ClO-u0 + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_N-1ClO-u0 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 86, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(3.17049e-08,'m^3/(mol*s)'), n=4.55762, w0=(377500,'J/mol'), E0=(34223.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.13426658503067163, var=0.9006342995840816, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R',), comment="""BM rule fitted to 26 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R - Total Standard Deviation in ln(k): 2.2398819890467667"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br", + kinetics = ArrheniusBM(A=(20.6469,'m^3/(mol*s)'), n=1.98223, w0=(377.5,'kJ/mol'), E0=(66.3166,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.28929266080326765, var=0.12899178459488977, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br + Total Standard Deviation in ln(k): 1.4468751310485113"""), rank = 11, - shortDesc = """BM rule fitted to 26 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 2.2398819890467667""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br +Total Standard Deviation in ln(k): 1.4468751310485113""", longDesc = """ -BM rule fitted to 26 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 2.2398819890467667 +BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br +Total Standard Deviation in ln(k): 1.4468751310485113 """, ) entry( index = 87, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(3.23199e-06,'m^3/(mol*s)'), n=3.99061, w0=(377500,'J/mol'), E0=(45751.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03897143226106023, var=1.1629123330457478, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R',), comment="""BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R - Total Standard Deviation in ln(k): 2.2597926649509614"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R", + kinetics = ArrheniusBM(A=(27.678,'m^3/(mol*s)'), n=1.94701, w0=(377.5,'kJ/mol'), E0=(66.1996,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3264295656670953, var=0.2343046538674139, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R + Total Standard Deviation in ln(k): 1.7905673228507488"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R -Total Standard Deviation in ln(k): 2.2597926649509614""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R +Total Standard Deviation in ln(k): 1.7905673228507488""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R -Total Standard Deviation in ln(k): 2.2597926649509614 +BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R +Total Standard Deviation in ln(k): 1.7905673228507488 """, ) entry( index = 88, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl", - kinetics = ArrheniusBM(A=(0.362172,'m^3/(mol*s)'), n=2.4567, w0=(377500,'J/mol'), E0=(55239.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.062007753513043135, var=0.7061173955954871, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl',), comment="""BM rule fitted to 14 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl - Total Standard Deviation in ln(k): 1.8403931329483507"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(73.4575,'m^3/(mol*s)'), n=1.82774, w0=(377.5,'kJ/mol'), E0=(64.0942,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 14 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl -Total Standard Deviation in ln(k): 1.8403931329483507""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 14 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl -Total Standard Deviation in ln(k): 1.8403931329483507 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 89, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl", - kinetics = ArrheniusBM(A=(0.0894054,'m^3/(mol*s)'), n=2.63193, w0=(377500,'J/mol'), E0=(60991.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.035294545988984176, var=0.18430096202496207, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl',), comment="""BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl - Total Standard Deviation in ln(k): 0.949318304399477"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_5R!H->O", + kinetics = ArrheniusBM(A=(52.0663,'m^3/(mol*s)'), n=1.89167, w0=(377.5,'kJ/mol'), E0=(71.1751,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl -Total Standard Deviation in ln(k): 0.949318304399477""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl -Total Standard Deviation in ln(k): 0.949318304399477 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 90, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C", - kinetics = ArrheniusBM(A=(5.38121e-15,'m^3/(mol*s)'), n=6.61062, w0=(377500,'J/mol'), E0=(27035.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16653125687949763, var=2.0935374493929637, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C - Total Standard Deviation in ln(k): 3.3190837854503874"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_N-5R!H->O", + kinetics = ArrheniusBM(A=(34.4569,'m^3/(mol*s)'), n=1.89428, w0=(377.5,'kJ/mol'), E0=(65.4658,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_N-5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C -Total Standard Deviation in ln(k): 3.3190837854503874""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_N-5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C -Total Standard Deviation in ln(k): 3.3190837854503874 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_N-5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 91, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_N-4R!H->C", - kinetics = ArrheniusBM(A=(24.0657,'m^3/(mol*s)'), n=1.94769, w0=(377500,'J/mol'), E0=(68769.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_N-4R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(2.39651e-14,'m^3/(mol*s)'), n=6.37242, w0=(377.5,'kJ/mol'), E0=(20.7241,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0252052905086953, var=2.7010150214527795, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C',), comment="""BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C + Total Standard Deviation in ln(k): 3.3580648734658163"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_N-4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 3.3580648734658163""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_N-4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C +Total Standard Deviation in ln(k): 3.3580648734658163 """, ) entry( index = 92, - label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(36.3215,'m^3/(mol*s)'), n=1.83646, w0=(377500,'J/mol'), E0=(51038.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_5R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C", + kinetics = ArrheniusBM(A=(2.88599e-12,'m^3/(mol*s)'), n=5.70893, w0=(377.5,'kJ/mol'), E0=(27.4415,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1000755743252786, var=1.4362013247992034, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C',), comment="""BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C + Total Standard Deviation in ln(k): 2.653953106888688"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_5R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C +Total Standard Deviation in ln(k): 2.653953106888688""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_5R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C +Total Standard Deviation in ln(k): 2.653953106888688 """, ) entry( index = 93, - label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(882.183,'m^3/(mol*s)'), n=1.42825, w0=(377500,'J/mol'), E0=(45417.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0022107214661341293, var=0.2475890620304536, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl - Total Standard Deviation in ln(k): 1.0030771140320058"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C", + kinetics = ArrheniusBM(A=(2.75037e-12,'m^3/(mol*s)'), n=5.72477, w0=(377.5,'kJ/mol'), E0=(27.7449,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.23205909743532752, var=2.1891787499194835, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C + Total Standard Deviation in ln(k): 3.5492437355112543"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 1.0030771140320058""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C +Total Standard Deviation in ln(k): 3.5492437355112543""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 1.0030771140320058 +BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C +Total Standard Deviation in ln(k): 3.5492437355112543 """, ) entry( index = 94, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R", - kinetics = ArrheniusBM(A=(3.29342e-16,'m^3/(mol*s)'), n=6.39365, w0=(377500,'J/mol'), E0=(29982.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2040904284946623, var=1.3569998914609664, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 27 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R - Total Standard Deviation in ln(k): 2.848112694791506"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_5R!H->F", + kinetics = ArrheniusBM(A=(23993.5,'m^3/(mol*s)'), n=0.953042, w0=(377.5,'kJ/mol'), E0=(64.7432,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_5R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 27 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 2.848112694791506""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_5R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 27 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 2.848112694791506 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_5R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 95, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C", - kinetics = ArrheniusBM(A=(1.68513e-12,'m^3/(mol*s)'), n=5.34811, w0=(377500,'J/mol'), E0=(42714.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.18210347168275715, var=1.0777946785520311, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 28 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C - Total Standard Deviation in ln(k): 2.5388000345078594"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F", + kinetics = ArrheniusBM(A=(1.96069e-13,'m^3/(mol*s)'), n=6.0943, w0=(377.5,'kJ/mol'), E0=(24.8463,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3393380537055749, var=2.605995550680641, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F',), comment="""BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F + Total Standard Deviation in ln(k): 4.08887129703256"""), rank = 11, - shortDesc = """BM rule fitted to 28 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 2.5388000345078594""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F +Total Standard Deviation in ln(k): 4.08887129703256""", longDesc = """ -BM rule fitted to 28 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 2.5388000345078594 +BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F +Total Standard Deviation in ln(k): 4.08887129703256 """, ) entry( index = 96, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C", - kinetics = ArrheniusBM(A=(7.95839e-19,'m^3/(mol*s)'), n=7.27706, w0=(377500,'J/mol'), E0=(28584.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.014470819766070014, var=2.0514931400152165, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C - Total Standard Deviation in ln(k): 2.9077477883199156"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C", + kinetics = ArrheniusBM(A=(57.3259,'m^3/(mol*s)'), n=1.9463, w0=(377.5,'kJ/mol'), E0=(61.8464,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.26709769222689106, var=0.9244166911742336, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C + Total Standard Deviation in ln(k): 2.5985841595818595"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 2.9077477883199156""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C +Total Standard Deviation in ln(k): 2.5985841595818595""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 2.9077477883199156 +BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C +Total Standard Deviation in ln(k): 2.5985841595818595 """, ) entry( index = 97, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R", - kinetics = ArrheniusBM(A=(0.00155005,'m^3/(mol*s)'), n=2.60838, w0=(327000,'J/mol'), E0=(63941.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02130050241462552, var=4.8187694607096745, Tref=1000.0, N=43, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 43 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R - Total Standard Deviation in ln(k): 4.454252297070465"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(53.4862,'m^3/(mol*s)'), n=1.91684, w0=(377.5,'kJ/mol'), E0=(62.7585,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.23345985449748885, var=0.20411813389032354, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C + Total Standard Deviation in ln(k): 1.4923105284236908"""), rank = 11, - shortDesc = """BM rule fitted to 43 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 4.454252297070465""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C +Total Standard Deviation in ln(k): 1.4923105284236908""", longDesc = """ -BM rule fitted to 43 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 4.454252297070465 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C +Total Standard Deviation in ln(k): 1.4923105284236908 """, ) entry( index = 98, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R", - kinetics = ArrheniusBM(A=(11366,'m^3/(mol*s)'), n=0.145241, w0=(327000,'J/mol'), E0=(77335.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10568852141797813, var=14.04571793145985, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R - Total Standard Deviation in ln(k): 7.778818436354915"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_6R!H->C", + kinetics = ArrheniusBM(A=(74.2968,'m^3/(mol*s)'), n=1.88465, w0=(377.5,'kJ/mol'), E0=(62.3679,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 7.778818436354915""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 7.778818436354915 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 99, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1", - kinetics = ArrheniusBM(A=(158296,'m^3/(mol*s)'), n=0.299108, w0=(326549,'J/mol'), E0=(80466.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.13742808095739545, var=4.531928063925258, Tref=1000.0, N=61, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1',), comment="""BM rule fitted to 61 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1 - Total Standard Deviation in ln(k): 4.613041990591716"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(57.7168,'m^3/(mol*s)'), n=1.89866, w0=(377.5,'kJ/mol'), E0=(63.5957,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 61 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1 -Total Standard Deviation in ln(k): 4.613041990591716""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 61 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1 -Total Standard Deviation in ln(k): 4.613041990591716 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 100, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1", - kinetics = ArrheniusBM(A=(7.72355e+07,'m^3/(mol*s)'), n=0.0549246, w0=(327000,'J/mol'), E0=(90315.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6566357587282334, var=13.644551177166184, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1 - Total Standard Deviation in ln(k): 9.055035592949093"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(60.0054,'m^3/(mol*s)'), n=1.97871, w0=(377.5,'kJ/mol'), E0=(60.9075,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.30403209069386183, var=4.04037422921823, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C + Total Standard Deviation in ln(k): 4.793553984059097"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1 -Total Standard Deviation in ln(k): 9.055035592949093""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C +Total Standard Deviation in ln(k): 4.793553984059097""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1 -Total Standard Deviation in ln(k): 9.055035592949093 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C +Total Standard Deviation in ln(k): 4.793553984059097 """, ) entry( index = 101, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl", - kinetics = ArrheniusBM(A=(4.57625e+12,'m^3/(mol*s)'), n=-1.60312, w0=(299500,'J/mol'), E0=(71132.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2045060816374969, var=2.819725251632908, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl',), comment="""BM rule fitted to 33 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl - Total Standard Deviation in ln(k): 3.8801930462076024"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(126.882,'m^3/(mol*s)'), n=1.93859, w0=(377.5,'kJ/mol'), E0=(58.8144,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 33 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl -Total Standard Deviation in ln(k): 3.8801930462076024""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 33 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl -Total Standard Deviation in ln(k): 3.8801930462076024 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 102, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(1.91777e+11,'m^3/(mol*s)'), n=-1.19931, w0=(299500,'J/mol'), E0=(74560.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.19252184508705078, var=2.549175684987757, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl',), comment="""BM rule fitted to 15 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl - Total Standard Deviation in ln(k): 3.6845109555864783"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_N-Sp-5BrCClINOPSSi-4C", + kinetics = ArrheniusBM(A=(30.5257,'m^3/(mol*s)'), n=2.04125, w0=(377.5,'kJ/mol'), E0=(90.202,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_N-Sp-5BrCClINOPSSi-4C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_N-Sp-5BrCClINOPSSi-4C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 15 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 3.6845109555864783""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_N-Sp-5BrCClINOPSSi-4C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 15 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 3.6845109555864783 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_N-Sp-5BrCClINOPSSi-4C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 103, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.09997e+07,'m^3/(mol*s)'), n=-0.130793, w0=(323217,'J/mol'), E0=(80305.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.15584943350954938, var=5.737456907322806, Tref=1000.0, N=46, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R',), comment="""BM rule fitted to 46 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R - Total Standard Deviation in ln(k): 5.193521253303043"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_N-4R!H->C", + kinetics = ArrheniusBM(A=(24.0657,'m^3/(mol*s)'), n=1.94769, w0=(377.5,'kJ/mol'), E0=(66.4621,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 46 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R -Total Standard Deviation in ln(k): 5.193521253303043""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 46 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R -Total Standard Deviation in ln(k): 5.193521253303043 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 104, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C", - kinetics = ArrheniusBM(A=(1.13946e+21,'m^3/(mol*s)'), n=-4.04791, w0=(327000,'J/mol'), E0=(106860,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3748916911876865, var=10.618664007825155, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C - Total Standard Deviation in ln(k): 7.4746271055215985"""), + label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-Sp-4R!H=1C", + kinetics = ArrheniusBM(A=(0.00424845,'m^3/(mol*s)'), n=3.63506, w0=(377.5,'kJ/mol'), E0=(56.9157,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-Sp-4R!H=1C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-Sp-4R!H=1C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C -Total Standard Deviation in ln(k): 7.4746271055215985""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-Sp-4R!H=1C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C -Total Standard Deviation in ln(k): 7.4746271055215985 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_N-Sp-4R!H=1C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 105, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_N-Sp-4R!H-1C", - kinetics = ArrheniusBM(A=(0.171123,'m^3/(mol*s)'), n=2.55484, w0=(327000,'J/mol'), E0=(52803.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_N-Sp-4R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_N-Sp-4R!H-1C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_N-1C-u0", + kinetics = ArrheniusBM(A=(2.30375e-17,'m^3/(mol*s)'), n=7.07338, w0=(377.5,'kJ/mol'), E0=(4.27017,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1271009841950513, var=2.322796766278457, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0',), comment="""BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_N-1C-u0 + Total Standard Deviation in ln(k): 3.37471066374245"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_N-Sp-4R!H-1C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_N-1C-u0 +Total Standard Deviation in ln(k): 3.37471066374245""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_N-Sp-4R!H-1C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_N-1C-u0 +Total Standard Deviation in ln(k): 3.37471066374245 """, ) entry( index = 106, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(157.231,'m^3/(mol*s)'), n=1.7152, w0=(299500,'J/mol'), E0=(57523.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.43121e-16,'m^3/(mol*s)'), n=6.85865, w0=(377.5,'kJ/mol'), E0=(5.62902,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2394770852933179, var=2.055676078404911, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R',), comment="""BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R + Total Standard Deviation in ln(k): 3.47601601509616"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 3.47601601509616""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 3.47601601509616 """, ) entry( index = 107, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_3O-u1", - kinetics = ArrheniusBM(A=(0.977703,'m^3/(mol*s)'), n=2.24188, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O", + kinetics = ArrheniusBM(A=(3.57195,'m^3/(mol*s)'), n=2.18024, w0=(377.5,'kJ/mol'), E0=(48.1417,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.36887145755025913, var=3.0772055601041464, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O + Total Standard Deviation in ln(k): 4.443512077596634"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O +Total Standard Deviation in ln(k): 4.443512077596634""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O +Total Standard Deviation in ln(k): 4.443512077596634 """, ) entry( index = 108, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1", - kinetics = ArrheniusBM(A=(3.76314e+12,'m^3/(mol*s)'), n=-1.56684, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.0942170328911507, var=3.7511290089229687, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1 - Total Standard Deviation in ln(k): 9.14458897962611"""), + label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(358.916,'m^3/(mol*s)'), n=1.60172, w0=(377.5,'kJ/mol'), E0=(47.9534,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.39325833118785725, var=0.8269102670824383, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R + Total Standard Deviation in ln(k): 2.811084214531041"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1 -Total Standard Deviation in ln(k): 9.14458897962611""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 2.811084214531041""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1 -Total Standard Deviation in ln(k): 9.14458897962611 +BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 2.811084214531041 """, ) entry( index = 109, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(1.22348e+08,'m^3/(mol*s)'), n=-0.663436, w0=(297500,'J/mol'), E0=(71021.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.20468923608628456, var=1.5187761375918958, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R - Total Standard Deviation in ln(k): 2.984902725610864"""), + label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(36.3214,'m^3/(mol*s)'), n=1.83646, w0=(377.5,'kJ/mol'), E0=(48.2445,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_5R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R -Total Standard Deviation in ln(k): 2.984902725610864""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_5R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R -Total Standard Deviation in ln(k): 2.984902725610864 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_5R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 110, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C", - kinetics = ArrheniusBM(A=(8.52327,'m^3/(mol*s)'), n=1.81506, w0=(295500,'J/mol'), E0=(47285.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.346965268982822, var=2.6002591973091786, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C - Total Standard Deviation in ln(k): 4.10447133872876"""), + label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(183.661,'m^3/(mol*s)'), n=1.71023, w0=(377.5,'kJ/mol'), E0=(45.8384,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.40249109614608936, var=0.5568489316027914, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl + Total Standard Deviation in ln(k): 2.507263807640092"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C -Total Standard Deviation in ln(k): 4.10447133872876""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 2.507263807640092""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C -Total Standard Deviation in ln(k): 4.10447133872876 +BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 2.507263807640092 """, ) entry( index = 111, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C", - kinetics = ArrheniusBM(A=(2.91651e-05,'m^3/(mol*s)'), n=3.20275, w0=(296651,'J/mol'), E0=(23652,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.002365370392681771, var=1.9396360165083455, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C',), comment="""BM rule fitted to 15 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C - Total Standard Deviation in ln(k): 2.7979540408718493"""), + label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(34.0466,'m^3/(mol*s)'), n=1.832, w0=(377.5,'kJ/mol'), E0=(35.2329,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 15 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C -Total Standard Deviation in ln(k): 2.7979540408718493""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 15 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C -Total Standard Deviation in ln(k): 2.7979540408718493 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 112, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1", - kinetics = ArrheniusBM(A=(1.04412e+08,'m^3/(mol*s)'), n=-0.752047, w0=(299500,'J/mol'), E0=(76346.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16488944306323813, var=3.68839335434195, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1',), comment="""BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1 - Total Standard Deviation in ln(k): 4.264426954406092"""), + label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(82.3604,'m^3/(mol*s)'), n=1.89796, w0=(377.5,'kJ/mol'), E0=(53.5639,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1 -Total Standard Deviation in ln(k): 4.264426954406092""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1 -Total Standard Deviation in ln(k): 4.264426954406092 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 113, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_N-3C-u1", - kinetics = ArrheniusBM(A=(0.254715,'m^3/(mol*s)'), n=2.28881, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_N-3C-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_N-3C-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O", + kinetics = ArrheniusBM(A=(1.5387e-16,'m^3/(mol*s)'), n=6.82348, w0=(377.5,'kJ/mol'), E0=(18.7676,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3963142756183935, var=2.6383616134684145, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O + Total Standard Deviation in ln(k): 4.252062562182656"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_N-3C-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O +Total Standard Deviation in ln(k): 4.252062562182656""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_N-3C-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O +Total Standard Deviation in ln(k): 4.252062562182656 """, ) entry( index = 114, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(7929.14,'m^3/(mol*s)'), n=1.02276, w0=(272000,'J/mol'), E0=(29393.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7335912828451596, var=5.7724248067406805, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H - Total Standard Deviation in ln(k): 9.17230764197859"""), + label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-4BrCClFINPSSi-R", + kinetics = ArrheniusBM(A=(23.5466,'m^3/(mol*s)'), n=1.8421, w0=(377.5,'kJ/mol'), E0=(65.7601,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-4BrCClFINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-4BrCClFINPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 9.17230764197859""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-4BrCClFINPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 9.17230764197859 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-4BrCClFINPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 115, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(0.00015294,'m^3/(mol*s)'), n=3.32595, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06385783340243101, var=3.9122969846358115, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H - Total Standard Deviation in ln(k): 4.125718027994882"""), + label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(42.4593,'m^3/(mol*s)'), n=1.81356, w0=(377.5,'kJ/mol'), E0=(81.7579,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 4.125718027994882""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 4.125718027994882 +BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_N-4R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 116, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_1BrClFO-u0", - kinetics = ArrheniusBM(A=(0.0129879,'m^3/(mol*s)'), n=2.36842, w0=(272000,'J/mol'), E0=(24049.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_1BrClFO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_1BrClFO-u0 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_N-1R->C", + kinetics = ArrheniusBM(A=(1186.89,'m^3/(mol*s)'), n=1.61789, w0=(350,'kJ/mol'), E0=(63.7949,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5036957819591996, var=3.592561360036192, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3R->H_N-1R->C',), comment="""BM rule fitted to 5 training reactions at node Root_3R->H_N-1R->C + Total Standard Deviation in ln(k): 5.065352839664528"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_1BrClFO-u0 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_3R->H_N-1R->C +Total Standard Deviation in ln(k): 5.065352839664528""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_1BrClFO-u0 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_3R->H_N-1R->C +Total Standard Deviation in ln(k): 5.065352839664528 """, ) entry( index = 117, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_N-1BrClFO-u0", - kinetics = ArrheniusBM(A=(785.274,'m^3/(mol*s)'), n=1.03345, w0=(272000,'J/mol'), E0=(38997.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_N-1BrClFO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_N-1BrClFO-u0 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_N-1R->C_1BrClFHO-u0", + kinetics = ArrheniusBM(A=(84.2393,'m^3/(mol*s)'), n=1.99904, w0=(350,'kJ/mol'), E0=(41.5049,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03149390873228127, var=0.4298160499359183, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_N-1R->C_1BrClFHO-u0',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0 + Total Standard Deviation in ln(k): 1.393441911261586"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_N-1BrClFO-u0 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0 +Total Standard Deviation in ln(k): 1.393441911261586""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_N-1BrClFO-u0 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0 +Total Standard Deviation in ln(k): 1.393441911261586 """, ) entry( index = 118, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O", - kinetics = ArrheniusBM(A=(1.358e-06,'m^3/(mol*s)'), n=3.83886, w0=(258710,'J/mol'), E0=(799.149,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.16790098169506443, var=2.3964144310069533, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O - Total Standard Deviation in ln(k): 3.525263168790169"""), + label = "Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R", + kinetics = ArrheniusBM(A=(36.2707,'m^3/(mol*s)'), n=2.10136, w0=(350,'kJ/mol'), E0=(42.0277,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0015464718316186169, var=0.7044475996462057, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R + Total Standard Deviation in ln(k): 1.6864873574654329"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O -Total Standard Deviation in ln(k): 3.525263168790169""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R +Total Standard Deviation in ln(k): 1.6864873574654329""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O -Total Standard Deviation in ln(k): 3.525263168790169 +BM rule fitted to 3 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R +Total Standard Deviation in ln(k): 1.6864873574654329 """, ) entry( index = 119, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_N-4ClO->O", - kinetics = ArrheniusBM(A=(0.00123036,'m^3/(mol*s)'), n=2.89569, w0=(272000,'J/mol'), E0=(19743.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_N-4ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_N-4ClO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(127.005,'m^3/(mol*s)'), n=1.91628, w0=(350,'kJ/mol'), E0=(40.0647,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6418005097333057, var=5.44534466252004, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 6.290665980570672"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_N-4ClO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 6.290665980570672""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_N-4ClO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 6.290665980570672 """, ) entry( index = 120, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C_Ext-1BrClFO-R", - kinetics = ArrheniusBM(A=(0.00549393,'m^3/(mol*s)'), n=2.84052, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C_Ext-1BrClFO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C_Ext-1BrClFO-R + label = "Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(2761.89,'m^3/(mol*s)'), n=1.54753, w0=(350,'kJ/mol'), E0=(55.4059,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C_Ext-1BrClFO-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C_Ext-1BrClFO-R +BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 121, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R", - kinetics = ArrheniusBM(A=(0.0749143,'m^3/(mol*s)'), n=2.36147, w0=(267570,'J/mol'), E0=(19648.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12838896908857245, var=2.7880004364418514, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R - Total Standard Deviation in ln(k): 3.6699529490570875"""), + label = "Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(686.74,'m^3/(mol*s)'), n=1.69184, w0=(350,'kJ/mol'), E0=(90.2703,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R -Total Standard Deviation in ln(k): 3.6699529490570875""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R -Total Standard Deviation in ln(k): 3.6699529490570875 +BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_1BrClFHO-u0_Ext-1BrClFHO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 122, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_1BrClFO->O", - kinetics = ArrheniusBM(A=(49.219,'m^3/(mol*s)'), n=1.86416, w0=(245420,'J/mol'), E0=(27617.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_1BrClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_1BrClFO->O + label = "Root_3R->H_N-1R->C_N-1BrClFHO-u0", + kinetics = ArrheniusBM(A=(5996.23,'m^3/(mol*s)'), n=1.20842, w0=(350,'kJ/mol'), E0=(67.1609,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-1R->C_N-1BrClFHO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_N-1BrClFHO-u0 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_1BrClFO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_N-1BrClFHO-u0 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_1BrClFO->O +BM rule fitted to 1 training reactions at node Root_3R->H_N-1R->C_N-1BrClFHO-u0 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 123, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_N-1BrClFO->O", - kinetics = ArrheniusBM(A=(8.50529,'m^3/(mol*s)'), n=1.86514, w0=(245420,'J/mol'), E0=(27755,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_N-1BrClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_N-1BrClFO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H", + kinetics = ArrheniusBM(A=(3.7634e+07,'m^3/(mol*s)'), n=-0.234634, w0=(323.258,'kJ/mol'), E0=(81.0599,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.15924234251966932, var=9.737500677133058, Tref=1000.0, N=398, data_mean=0.0, correlation='Root_N-3R->H',), comment="""BM rule fitted to 398 training reactions at node Root_N-3R->H + Total Standard Deviation in ln(k): 6.6558759100459755"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_N-1BrClFO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 398 training reactions at node Root_N-3R->H +Total Standard Deviation in ln(k): 6.6558759100459755""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_N-1BrClFO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 398 training reactions at node Root_N-3R->H +Total Standard Deviation in ln(k): 6.6558759100459755 """, ) entry( index = 124, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_3CClO->Cl", - kinetics = ArrheniusBM(A=(1.50923e+06,'m^3/(mol*s)'), n=0.331641, w0=(256000,'J/mol'), E0=(25641.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_3CClO->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_3CClO->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H", + kinetics = ArrheniusBM(A=(0.66111,'m^3/(mol*s)'), n=1.84399, w0=(375.737,'kJ/mol'), E0=(69.9049,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.625593259901317, var=3.8307551619805063, Tref=1000.0, N=78, data_mean=0.0, correlation='Root_N-3R->H_1R->H',), comment="""BM rule fitted to 78 training reactions at node Root_N-3R->H_1R->H + Total Standard Deviation in ln(k): 5.495573013096975"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_3CClO->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 78 training reactions at node Root_N-3R->H_1R->H +Total Standard Deviation in ln(k): 5.495573013096975""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_3CClO->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 78 training reactions at node Root_N-3R->H_1R->H +Total Standard Deviation in ln(k): 5.495573013096975 """, ) entry( index = 125, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl", - kinetics = ArrheniusBM(A=(2.22531e-08,'m^3/(mol*s)'), n=4.32748, w0=(285750,'J/mol'), E0=(-13432,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.0120234484097612, var=64.58445550449544, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl - Total Standard Deviation in ln(k): 18.653716578820646"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(4.54483e-16,'m^3/(mol*s)'), n=6.16015, w0=(377.5,'kJ/mol'), E0=(-16.6148,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.3033046520116665, var=1.305635355405709, Tref=1000.0, N=73, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 73 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 5.565333351009197"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl -Total Standard Deviation in ln(k): 18.653716578820646""", + shortDesc = """BM rule fitted to 73 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 5.565333351009197""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl -Total Standard Deviation in ln(k): 18.653716578820646 +BM rule fitted to 73 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 5.565333351009197 """, ) entry( index = 126, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.00519164,'m^3/(mol*s)'), n=2.99789, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1", + kinetics = ArrheniusBM(A=(1.53833e-14,'m^3/(mol*s)'), n=5.67724, w0=(377.5,'kJ/mol'), E0=(22.6764,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.2471289139486947, var=1.1444376215982333, Tref=1000.0, N=65, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1',), comment="""BM rule fitted to 65 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1 + Total Standard Deviation in ln(k): 5.278123070178778"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 65 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1 +Total Standard Deviation in ln(k): 5.278123070178778""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 65 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1 +Total Standard Deviation in ln(k): 5.278123070178778 """, ) entry( index = 127, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.13258,'m^3/(mol*s)'), n=2.50951, w0=(269333,'J/mol'), E0=(10681.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.014549359240975385, var=0.8605148669014032, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 1.8962274346626746"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.53021e-14,'m^3/(mol*s)'), n=5.67476, w0=(377.5,'kJ/mol'), E0=(22.6953,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.2561367027783432, var=1.1524625762645666, Tref=1000.0, N=64, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R',), comment="""BM rule fitted to 64 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R + Total Standard Deviation in ln(k): 5.308261802549391"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 1.8962274346626746""", + shortDesc = """BM rule fitted to 64 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 5.308261802549391""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 1.8962274346626746 +BM rule fitted to 64 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 5.308261802549391 """, ) entry( index = 128, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.08791e-08,'m^3/(mol*s)'), n=4.63911, w0=(377500,'J/mol'), E0=(28191.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.14352225001220972, var=0.7983393514729089, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 15 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 2.1518362083261118"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(2.68662e-13,'m^3/(mol*s)'), n=5.24475, w0=(377.5,'kJ/mol'), E0=(26.1497,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.2877532680286625, var=1.4702317105310077, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl',), comment="""BM rule fitted to 28 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl + Total Standard Deviation in ln(k): 5.666364638320716"""), rank = 11, - shortDesc = """BM rule fitted to 15 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 2.1518362083261118""", + shortDesc = """BM rule fitted to 28 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl +Total Standard Deviation in ln(k): 5.666364638320716""", longDesc = """ -BM rule fitted to 15 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 2.1518362083261118 +BM rule fitted to 28 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl +Total Standard Deviation in ln(k): 5.666364638320716 """, ) entry( index = 129, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(62588.4,'m^3/(mol*s)'), n=0.861102, w0=(377500,'J/mol'), E0=(71956.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05529491621869825, var=1.635329736913831, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl',), comment="""BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl - Total Standard Deviation in ln(k): 2.7025874000011445"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.91208e-13,'m^3/(mol*s)'), n=5.24164, w0=(377.5,'kJ/mol'), E0=(26.3832,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.3018795530833995, var=1.3667477423359082, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 27 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R + Total Standard Deviation in ln(k): 5.6147495770516755"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl -Total Standard Deviation in ln(k): 2.7025874000011445""", + shortDesc = """BM rule fitted to 27 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 5.6147495770516755""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl -Total Standard Deviation in ln(k): 2.7025874000011445 +BM rule fitted to 27 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 5.6147495770516755 """, ) entry( index = 130, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(1.14537e-12,'m^3/(mol*s)'), n=5.89691, w0=(377500,'J/mol'), E0=(24322.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03693105844281619, var=0.8178012519049005, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl',), comment="""BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl - Total Standard Deviation in ln(k): 1.9057209332495346"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(3.76634e-12,'m^3/(mol*s)'), n=4.82531, w0=(377.5,'kJ/mol'), E0=(-3.85399,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.4109049778014187, var=2.498192180654313, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl',), comment="""BM rule fitted to 10 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl + Total Standard Deviation in ln(k): 6.713605576738383"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 1.9057209332495346""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl +Total Standard Deviation in ln(k): 6.713605576738383""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 1.9057209332495346 +BM rule fitted to 10 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl +Total Standard Deviation in ln(k): 6.713605576738383 """, ) entry( index = 131, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C", - kinetics = ArrheniusBM(A=(9.65086e-08,'m^3/(mol*s)'), n=4.44563, w0=(377500,'J/mol'), E0=(45296.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.032846077257453574, var=2.733305672521222, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C - Total Standard Deviation in ln(k): 3.3968986065278073"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.72773e-12,'m^3/(mol*s)'), n=4.85341, w0=(377.5,'kJ/mol'), E0=(-7.45528,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.3799308063629505, var=3.1887950365197986, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R + Total Standard Deviation in ln(k): 7.047057857441339"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C -Total Standard Deviation in ln(k): 3.3968986065278073""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 7.047057857441339""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C -Total Standard Deviation in ln(k): 3.3968986065278073 +BM rule fitted to 9 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 7.047057857441339 """, ) entry( index = 132, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(506.9,'m^3/(mol*s)'), n=1.55272, w0=(377500,'J/mol'), E0=(62096.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02095073137499071, var=0.42805599807247446, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C - Total Standard Deviation in ln(k): 1.3642577712306554"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F", + kinetics = ArrheniusBM(A=(0.000241839,'m^3/(mol*s)'), n=2.71215, w0=(377.5,'kJ/mol'), E0=(57.8815,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C -Total Standard Deviation in ln(k): 1.3642577712306554""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C -Total Standard Deviation in ln(k): 1.3642577712306554 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 133, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.599359,'m^3/(mol*s)'), n=2.39082, w0=(377500,'J/mol'), E0=(55318.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.058251253632978596, var=0.744302654197764, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R',), comment="""BM rule fitted to 13 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R - Total Standard Deviation in ln(k): 1.8759045638370222"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F", + kinetics = ArrheniusBM(A=(5.18022e-06,'m^3/(mol*s)'), n=3.03754, w0=(377.5,'kJ/mol'), E0=(63.4293,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.0940832248724288, var=3.406632669750059, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F + Total Standard Deviation in ln(k): 6.449105490237005"""), rank = 11, - shortDesc = """BM rule fitted to 13 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 1.8759045638370222""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F +Total Standard Deviation in ln(k): 6.449105490237005""", longDesc = """ -BM rule fitted to 13 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 1.8759045638370222 +BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F +Total Standard Deviation in ln(k): 6.449105490237005 """, ) entry( index = 134, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_4BrFO->O", - kinetics = ArrheniusBM(A=(28.207,'m^3/(mol*s)'), n=1.91432, w0=(377500,'J/mol'), E0=(63639.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_4BrFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_4BrFO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R", + kinetics = ArrheniusBM(A=(8.55076e-09,'m^3/(mol*s)'), n=3.8185, w0=(377.5,'kJ/mol'), E0=(56.9887,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.2768975237332107, var=3.1996689236642095, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R + Total Standard Deviation in ln(k): 6.794278843181372"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_4BrFO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R +Total Standard Deviation in ln(k): 6.794278843181372""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_4BrFO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R +Total Standard Deviation in ln(k): 6.794278843181372 """, ) entry( index = 135, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O", - kinetics = ArrheniusBM(A=(0.0235816,'m^3/(mol*s)'), n=2.80751, w0=(377500,'J/mol'), E0=(60694.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04471268766163932, var=0.1501725916524168, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O',), comment="""BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O - Total Standard Deviation in ln(k): 0.8892205495260386"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R", + kinetics = ArrheniusBM(A=(6.84359e-07,'m^3/(mol*s)'), n=3.26681, w0=(377.5,'kJ/mol'), E0=(67.1487,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.0377705637351111, var=2.924007828377328, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R + Total Standard Deviation in ln(k): 6.035506680748168"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O -Total Standard Deviation in ln(k): 0.8892205495260386""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R +Total Standard Deviation in ln(k): 6.035506680748168""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O -Total Standard Deviation in ln(k): 0.8892205495260386 +BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R +Total Standard Deviation in ln(k): 6.035506680748168 """, ) entry( index = 136, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_5R!H->F", - kinetics = ArrheniusBM(A=(23993.5,'m^3/(mol*s)'), n=0.953042, w0=(377500,'J/mol'), E0=(67258.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_5R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C", + kinetics = ArrheniusBM(A=(1.19416e-05,'m^3/(mol*s)'), n=2.93744, w0=(377.5,'kJ/mol'), E0=(63.1208,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.9720890801355242, var=0.08029255176105139, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C + Total Standard Deviation in ln(k): 3.0104954111582467"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_5R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C +Total Standard Deviation in ln(k): 3.0104954111582467""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_5R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C +Total Standard Deviation in ln(k): 3.0104954111582467 """, ) entry( index = 137, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F", - kinetics = ArrheniusBM(A=(4.07503e-16,'m^3/(mol*s)'), n=6.9826, w0=(377500,'J/mol'), E0=(24677,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.28774936454598665, var=2.4496801164788433, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F',), comment="""BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F - Total Standard Deviation in ln(k): 3.8606902334659385"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_8R!H->F", + kinetics = ArrheniusBM(A=(5.75008e-06,'m^3/(mol*s)'), n=2.92375, w0=(377.5,'kJ/mol'), E0=(51.8515,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_8R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_8R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F -Total Standard Deviation in ln(k): 3.8606902334659385""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_8R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F -Total Standard Deviation in ln(k): 3.8606902334659385 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_8R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 138, - label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(34.0466,'m^3/(mol*s)'), n=1.832, w0=(377500,'J/mol'), E0=(40068.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_N-8R!H->F", + kinetics = ArrheniusBM(A=(0.000248607,'m^3/(mol*s)'), n=2.66431, w0=(377.5,'kJ/mol'), E0=(76.5707,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_N-8R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_N-8R!H->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_N-8R!H->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_N-8R!H->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 139, - label = "Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(82.3604,'m^3/(mol*s)'), n=1.89796, w0=(377500,'J/mol'), E0=(54231.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(2.87604e-06,'m^3/(mol*s)'), n=3.07055, w0=(377.5,'kJ/mol'), E0=(74.3578,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.0252636039784269, var=5.5726345406040565, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C + Total Standard Deviation in ln(k): 7.3085026796413"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C +Total Standard Deviation in ln(k): 7.3085026796413""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_N-1C-u0_Ext-1C-R_4R!H->O_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C +Total Standard Deviation in ln(k): 7.3085026796413 """, ) entry( index = 140, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(3.80088e-15,'m^3/(mol*s)'), n=6.00109, w0=(377500,'J/mol'), E0=(12231.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.18710233001578955, var=2.456532139297762, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl',), comment="""BM rule fitted to 10 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl - Total Standard Deviation in ln(k): 3.612193420257354"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R", + kinetics = ArrheniusBM(A=(1.35152e-06,'m^3/(mol*s)'), n=3.09757, w0=(377.5,'kJ/mol'), E0=(75.2704,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.066141420890183, var=10.397861632572551, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R + Total Standard Deviation in ln(k): 9.143158969445587"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl -Total Standard Deviation in ln(k): 3.612193420257354""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R +Total Standard Deviation in ln(k): 9.143158969445587""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl -Total Standard Deviation in ln(k): 3.612193420257354 +BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R +Total Standard Deviation in ln(k): 9.143158969445587 """, ) entry( index = 141, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(5.27282e-12,'m^3/(mol*s)'), n=5.16746, w0=(377500,'J/mol'), E0=(44216.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.154996717640678, var=0.937074636375146, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl',), comment="""BM rule fitted to 17 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl - Total Standard Deviation in ln(k): 2.330074977407665"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_7ClF->F", + kinetics = ArrheniusBM(A=(5.0283e-06,'m^3/(mol*s)'), n=3.08625, w0=(377.5,'kJ/mol'), E0=(76.1339,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_7ClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_7ClF->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 17 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 2.330074977407665""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_7ClF->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 17 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 2.330074977407665 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_7ClF->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 142, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(0.000188534,'m^3/(mol*s)'), n=2.90765, w0=(377500,'J/mol'), E0=(62604.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.019625222809309492, var=0.9359553608847592, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 14 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R - Total Standard Deviation in ln(k): 1.988786264572879"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_N-7ClF->F", + kinetics = ArrheniusBM(A=(2.16928e-07,'m^3/(mol*s)'), n=3.17306, w0=(377.5,'kJ/mol'), E0=(73.7073,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_N-7ClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_N-7ClF->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 14 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 1.988786264572879""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_N-7ClF->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 14 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 1.988786264572879 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_N-7ClF->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 143, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br", - kinetics = ArrheniusBM(A=(0.00140232,'m^3/(mol*s)'), n=2.68536, w0=(377500,'J/mol'), E0=(73853.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0016955639991539163, var=3.276663888684693, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br - Total Standard Deviation in ln(k): 3.633142965994664"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(2.47693e-06,'m^3/(mol*s)'), n=3.10583, w0=(377.5,'kJ/mol'), E0=(55.0109,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br -Total Standard Deviation in ln(k): 3.633142965994664""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br -Total Standard Deviation in ln(k): 3.633142965994664 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 144, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br", - kinetics = ArrheniusBM(A=(8.82597e-06,'m^3/(mol*s)'), n=3.4053, w0=(377500,'J/mol'), E0=(56937.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04621996279228595, var=0.5914972600738666, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br',), comment="""BM rule fitted to 12 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br - Total Standard Deviation in ln(k): 1.6579494348262642"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(0.000185734,'m^3/(mol*s)'), n=2.71297, w0=(377.5,'kJ/mol'), E0=(56.6127,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br -Total Standard Deviation in ln(k): 1.6579494348262642""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br -Total Standard Deviation in ln(k): 1.6579494348262642 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 145, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C", - kinetics = ArrheniusBM(A=(6.76422e-18,'m^3/(mol*s)'), n=6.97124, w0=(377500,'J/mol'), E0=(31252.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03821160552119061, var=1.8042965246585392, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C - Total Standard Deviation in ln(k): 2.788851514095702"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(1.24318e-09,'m^3/(mol*s)'), n=4.25904, w0=(377.5,'kJ/mol'), E0=(44.3335,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.9826555816973266, var=0.9513057804531725, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl',), comment="""BM rule fitted to 17 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl + Total Standard Deviation in ln(k): 4.4243003382746515"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C -Total Standard Deviation in ln(k): 2.788851514095702""", + shortDesc = """BM rule fitted to 17 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 4.4243003382746515""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C -Total Standard Deviation in ln(k): 2.788851514095702 +BM rule fitted to 17 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 4.4243003382746515 """, ) entry( index = 146, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_N-Sp-4BrCFINOPSSi=3C", - kinetics = ArrheniusBM(A=(9.64471e-05,'m^3/(mol*s)'), n=3.30977, w0=(377500,'J/mol'), E0=(57127.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_N-Sp-4BrCFINOPSSi=3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_N-Sp-4BrCFINOPSSi=3C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C", + kinetics = ArrheniusBM(A=(0.000371684,'m^3/(mol*s)'), n=2.70005, w0=(377.5,'kJ/mol'), E0=(63.9651,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7910111619951474, var=1.3754235622575262, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C + Total Standard Deviation in ln(k): 4.3385875238820875"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_N-Sp-4BrCFINOPSSi=3C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 4.3385875238820875""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_N-Sp-4BrCFINOPSSi=3C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 11 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 4.3385875238820875 """, ) entry( index = 147, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(225.294,'m^3/(mol*s)'), n=0.984493, w0=(327000,'J/mol'), E0=(72587.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10683682977877071, var=4.932969478713925, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl',), comment="""BM rule fitted to 23 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl - Total Standard Deviation in ln(k): 4.721008836382942"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.0222899,'m^3/(mol*s)'), n=2.10769, w0=(377.5,'kJ/mol'), E0=(70.186,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6511673342739458, var=0.980104128170539, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R + Total Standard Deviation in ln(k): 3.6207907361913843"""), rank = 11, - shortDesc = """BM rule fitted to 23 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl -Total Standard Deviation in ln(k): 4.721008836382942""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R +Total Standard Deviation in ln(k): 3.6207907361913843""", longDesc = """ -BM rule fitted to 23 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl -Total Standard Deviation in ln(k): 4.721008836382942 +BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R +Total Standard Deviation in ln(k): 3.6207907361913843 """, ) entry( index = 148, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(1.21685e-06,'m^3/(mol*s)'), n=3.63851, w0=(327000,'J/mol'), E0=(60102.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.02931979013159395, var=4.9212850471294995, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl',), comment="""BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl - Total Standard Deviation in ln(k): 4.520966004397923"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.0170575,'m^3/(mol*s)'), n=2.13501, w0=(377.5,'kJ/mol'), E0=(68.4744,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6475347856133409, var=1.2164392062794156, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R + Total Standard Deviation in ln(k): 3.838040305579684"""), rank = 11, - shortDesc = """BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 4.520966004397923""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R +Total Standard Deviation in ln(k): 3.838040305579684""", longDesc = """ -BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 4.520966004397923 +BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R +Total Standard Deviation in ln(k): 3.838040305579684 """, ) entry( index = 149, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_5R!H->F", - kinetics = ArrheniusBM(A=(0.00138208,'m^3/(mol*s)'), n=2.70635, w0=(327000,'J/mol'), E0=(62525.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_5R!H->F + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_6R!H->C", + kinetics = ArrheniusBM(A=(0.00141887,'m^3/(mol*s)'), n=2.48484, w0=(377.5,'kJ/mol'), E0=(71.641,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_5R!H->F + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_5R!H->F +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 150, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F", - kinetics = ArrheniusBM(A=(955216,'m^3/(mol*s)'), n=-0.519537, w0=(327000,'J/mol'), E0=(81900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1068663824620386, var=13.114399306410846, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F - Total Standard Deviation in ln(k): 7.528417729886166"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(0.000115063,'m^3/(mol*s)'), n=2.71663, w0=(377.5,'kJ/mol'), E0=(54.8747,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F -Total Standard Deviation in ln(k): 7.528417729886166""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F -Total Standard Deviation in ln(k): 7.528417729886166 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 151, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi", - kinetics = ArrheniusBM(A=(11908.1,'m^3/(mol*s)'), n=0.612248, w0=(326500,'J/mol'), E0=(78006.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12073699036529997, var=4.590655837923661, Tref=1000.0, N=55, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi',), comment="""BM rule fitted to 55 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi - Total Standard Deviation in ln(k): 4.598667727010517"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_6R!H->C", + kinetics = ArrheniusBM(A=(3.97108e-05,'m^3/(mol*s)'), n=2.90057, w0=(377.5,'kJ/mol'), E0=(71.7295,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 55 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi -Total Standard Deviation in ln(k): 4.598667727010517""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 55 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi -Total Standard Deviation in ln(k): 4.598667727010517 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 152, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi", - kinetics = ArrheniusBM(A=(1778,'m^3/(mol*s)'), n=1.04811, w0=(327000,'J/mol'), E0=(77596.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04989109265909885, var=5.419035808554763, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi - Total Standard Deviation in ln(k): 4.792141723446247"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(0.00033355,'m^3/(mol*s)'), n=2.63731, w0=(377.5,'kJ/mol'), E0=(57.7118,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi -Total Standard Deviation in ln(k): 4.792141723446247""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi -Total Standard Deviation in ln(k): 4.792141723446247 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 153, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi", - kinetics = ArrheniusBM(A=(3.31301e-26,'m^3/(mol*s)'), n=9.87585, w0=(327000,'J/mol'), E0=(4804.69,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6170013636793144, var=6.63688849715294, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi - Total Standard Deviation in ln(k): 6.7148851163181495"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F", + kinetics = ArrheniusBM(A=(0.00118562,'m^3/(mol*s)'), n=2.60866, w0=(377.5,'kJ/mol'), E0=(61.2627,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7490226852990982, var=0.47552299868572234, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F + Total Standard Deviation in ln(k): 3.264395281656225"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi -Total Standard Deviation in ln(k): 6.7148851163181495""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F +Total Standard Deviation in ln(k): 3.264395281656225""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi -Total Standard Deviation in ln(k): 6.7148851163181495 +BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F +Total Standard Deviation in ln(k): 3.264395281656225 """, ) entry( index = 154, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi", - kinetics = ArrheniusBM(A=(0.000854975,'m^3/(mol*s)'), n=3.28947, w0=(327000,'J/mol'), E0=(42838.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.00028866,'m^3/(mol*s)'), n=2.74158, w0=(377.5,'kJ/mol'), E0=(59.1849,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 155, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.50197e+13,'m^3/(mol*s)'), n=-1.7517, w0=(299500,'J/mol'), E0=(71104.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.21158097278730756, var=3.148410572845195, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 4.088764508703126"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F", + kinetics = ArrheniusBM(A=(0.00109656,'m^3/(mol*s)'), n=2.61062, w0=(377.5,'kJ/mol'), E0=(66.1671,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8522866200766248, var=2.236966882092403, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F + Total Standard Deviation in ln(k): 5.139804319580604"""), rank = 11, - shortDesc = """BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 4.088764508703126""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F +Total Standard Deviation in ln(k): 5.139804319580604""", longDesc = """ -BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 4.088764508703126 +BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F +Total Standard Deviation in ln(k): 5.139804319580604 """, ) entry( index = 156, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C", - kinetics = ArrheniusBM(A=(2.92516e+16,'m^3/(mol*s)'), n=-2.7478, w0=(299500,'J/mol'), E0=(82217.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.23030987885994278, var=3.794273718383914, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C - Total Standard Deviation in ln(k): 4.483670555086223"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.00282804,'m^3/(mol*s)'), n=2.43673, w0=(377.5,'kJ/mol'), E0=(67.2191,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8828782220355884, var=4.870532024454879, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R + Total Standard Deviation in ln(k): 6.6425933406616835"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C -Total Standard Deviation in ln(k): 4.483670555086223""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R +Total Standard Deviation in ln(k): 6.6425933406616835""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C -Total Standard Deviation in ln(k): 4.483670555086223 +BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R +Total Standard Deviation in ln(k): 6.6425933406616835 """, ) entry( index = 157, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(3.16794e+13,'m^3/(mol*s)'), n=-1.84136, w0=(299500,'J/mol'), E0=(74982.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.24175774598428448, var=3.7513412400848316, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C - Total Standard Deviation in ln(k): 4.490278497850596"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O", + kinetics = ArrheniusBM(A=(2.60273e-05,'m^3/(mol*s)'), n=3.06563, w0=(377.5,'kJ/mol'), E0=(55.5629,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8085861580455086, var=2.6363211636944035, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O + Total Standard Deviation in ln(k): 5.286662145720866"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C -Total Standard Deviation in ln(k): 4.490278497850596""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O +Total Standard Deviation in ln(k): 5.286662145720866""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C -Total Standard Deviation in ln(k): 4.490278497850596 +BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O +Total Standard Deviation in ln(k): 5.286662145720866 """, ) entry( index = 158, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C", - kinetics = ArrheniusBM(A=(9.29659e+14,'m^3/(mol*s)'), n=-2.23186, w0=(299500,'J/mol'), E0=(91582.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.24576098008118513, var=4.236790672619611, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C - Total Standard Deviation in ln(k): 4.743929504292122"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_6R!H->C", + kinetics = ArrheniusBM(A=(6.12995e-05,'m^3/(mol*s)'), n=2.9629, w0=(377.5,'kJ/mol'), E0=(51.4477,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C -Total Standard Deviation in ln(k): 4.743929504292122""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C -Total Standard Deviation in ln(k): 4.743929504292122 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 159, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C", - kinetics = ArrheniusBM(A=(9.66016e+10,'m^3/(mol*s)'), n=-1.13183, w0=(299500,'J/mol'), E0=(70783.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1896173367810115, var=2.6657469376783642, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C - Total Standard Deviation in ln(k): 3.7495795432108716"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_N-6R!H->C", + kinetics = ArrheniusBM(A=(0.0131926,'m^3/(mol*s)'), n=2.28677, w0=(377.5,'kJ/mol'), E0=(68.8153,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C -Total Standard Deviation in ln(k): 3.7495795432108716""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C -Total Standard Deviation in ln(k): 3.7495795432108716 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 160, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl", - kinetics = ArrheniusBM(A=(6162.87,'m^3/(mol*s)'), n=0.894691, w0=(321780,'J/mol'), E0=(69243.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09812047308308564, var=7.638979571269701, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl',), comment="""BM rule fitted to 25 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl - Total Standard Deviation in ln(k): 5.787361786152755"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_N-5CO->O", + kinetics = ArrheniusBM(A=(3.24197e-07,'m^3/(mol*s)'), n=3.47473, w0=(377.5,'kJ/mol'), E0=(66.4933,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_N-5CO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_N-5CO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 25 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl -Total Standard Deviation in ln(k): 5.787361786152755""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_N-5CO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 25 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl -Total Standard Deviation in ln(k): 5.787361786152755 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_N-5CO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 161, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(6.10749e+09,'m^3/(mol*s)'), n=-0.836214, w0=(324929,'J/mol'), E0=(89820.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.18669856338787943, var=4.153296183747187, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl',), comment="""BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl - Total Standard Deviation in ln(k): 4.554669253118066"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_5CO->C", + kinetics = ArrheniusBM(A=(0.00296538,'m^3/(mol*s)'), n=2.42542, w0=(377.5,'kJ/mol'), E0=(60.6732,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_5CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_5CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 4.554669253118066""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_5CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 4.554669253118066 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_5CO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 162, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O", - kinetics = ArrheniusBM(A=(1.39543e+19,'m^3/(mol*s)'), n=-3.47206, w0=(327000,'J/mol'), E0=(91807.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.5352246413685504, var=11.15051032067538, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O - Total Standard Deviation in ln(k): 8.03907305143576"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_N-5CO->C", + kinetics = ArrheniusBM(A=(5.4353e-05,'m^3/(mol*s)'), n=3.2139, w0=(377.5,'kJ/mol'), E0=(69.4873,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_N-5CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_N-5CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O -Total Standard Deviation in ln(k): 8.03907305143576""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_N-5CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O -Total Standard Deviation in ln(k): 8.03907305143576 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_N-5CO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 163, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O", - kinetics = ArrheniusBM(A=(86.872,'m^3/(mol*s)'), n=1.58191, w0=(327000,'J/mol'), E0=(83090.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.019437028169395205, var=22.281750390558173, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O - Total Standard Deviation in ln(k): 9.511897801800835"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C", + kinetics = ArrheniusBM(A=(6.22375e-08,'m^3/(mol*s)'), n=3.75402, w0=(377.5,'kJ/mol'), E0=(45.3803,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7300963942570904, var=0.2834779941975115, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C + Total Standard Deviation in ln(k): 2.901787162259514"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O -Total Standard Deviation in ln(k): 9.511897801800835""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 2.901787162259514""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O -Total Standard Deviation in ln(k): 9.511897801800835 +BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 2.901787162259514 """, ) entry( index = 164, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1_Ext-1C-R", - kinetics = ArrheniusBM(A=(52.7701,'m^3/(mol*s)'), n=1.64048, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1_Ext-1C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.00359695,'m^3/(mol*s)'), n=2.38431, w0=(377.5,'kJ/mol'), E0=(56.9016,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6149676163342318, var=0.1506266941051072, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 2.323195579086853"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 2.323195579086853""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 2.323195579086853 """, ) entry( index = 165, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O", - kinetics = ArrheniusBM(A=(2.06632e+07,'m^3/(mol*s)'), n=-0.380265, w0=(299500,'J/mol'), E0=(71598.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2038967053365674, var=1.6431026281693228, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O - Total Standard Deviation in ln(k): 3.082044166494217"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R", + kinetics = ArrheniusBM(A=(0.0045684,'m^3/(mol*s)'), n=2.33135, w0=(377.5,'kJ/mol'), E0=(55.9998,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6172171859468926, var=0.21745062367464152, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R + Total Standard Deviation in ln(k): 2.48563701737014"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O -Total Standard Deviation in ln(k): 3.082044166494217""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R +Total Standard Deviation in ln(k): 2.48563701737014""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O -Total Standard Deviation in ln(k): 3.082044166494217 +BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R +Total Standard Deviation in ln(k): 2.48563701737014 """, ) entry( index = 166, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_N-1BrClFO->O", - kinetics = ArrheniusBM(A=(0.0786025,'m^3/(mol*s)'), n=1.58787, w0=(283500,'J/mol'), E0=(30657.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_N-1BrClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_N-1BrClFO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R", + kinetics = ArrheniusBM(A=(0.00164872,'m^3/(mol*s)'), n=2.48346, w0=(377.5,'kJ/mol'), E0=(55.4232,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5892185214819646, var=1.1901431754153382, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R + Total Standard Deviation in ln(k): 3.667487884445032"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_N-1BrClFO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R +Total Standard Deviation in ln(k): 3.667487884445032""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_N-1BrClFO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R +Total Standard Deviation in ln(k): 3.667487884445032 """, ) entry( index = 167, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O", - kinetics = ArrheniusBM(A=(498.909,'m^3/(mol*s)'), n=1.25837, w0=(299500,'J/mol'), E0=(54948.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.18359167328198975, var=0.32157756714061736, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O - Total Standard Deviation in ln(k): 1.5981269622483416"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C", + kinetics = ArrheniusBM(A=(0.0035867,'m^3/(mol*s)'), n=2.3426, w0=(377.5,'kJ/mol'), E0=(56.7047,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O -Total Standard Deviation in ln(k): 1.5981269622483416""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O -Total Standard Deviation in ln(k): 1.5981269622483416 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 168, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_N-1BrClFO->O", - kinetics = ArrheniusBM(A=(0.0708355,'m^3/(mol*s)'), n=2.5177, w0=(283500,'J/mol'), E0=(25332.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_N-1BrClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_N-1BrClFO->O + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(0.000395983,'m^3/(mol*s)'), n=2.7051, w0=(377.5,'kJ/mol'), E0=(53.3865,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_N-1BrClFO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_N-1BrClFO->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 169, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl", - kinetics = ArrheniusBM(A=(1.37533e+14,'m^3/(mol*s)'), n=-2.36761, w0=(283500,'J/mol'), E0=(61837,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.036605612162127724, var=35.529751535247414, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl - Total Standard Deviation in ln(k): 12.041565827887531"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C", + kinetics = ArrheniusBM(A=(0.000869642,'m^3/(mol*s)'), n=2.59617, w0=(377.5,'kJ/mol'), E0=(57.6208,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl -Total Standard Deviation in ln(k): 12.041565827887531""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl -Total Standard Deviation in ln(k): 12.041565827887531 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 170, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl", - kinetics = ArrheniusBM(A=(6.6918e-06,'m^3/(mol*s)'), n=3.40293, w0=(298675,'J/mol'), E0=(22007.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07302722741032097, var=1.423866257990027, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl',), comment="""BM rule fitted to 13 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl - Total Standard Deviation in ln(k): 2.5756530119058967"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(0.312416,'m^3/(mol*s)'), n=1.69659, w0=(377.5,'kJ/mol'), E0=(56.1257,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 13 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl -Total Standard Deviation in ln(k): 2.5756530119058967""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 13 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl -Total Standard Deviation in ln(k): 2.5756530119058967 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 171, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl", - kinetics = ArrheniusBM(A=(722872,'m^3/(mol*s)'), n=-0.145075, w0=(299500,'J/mol'), E0=(71773,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12874496568226584, var=4.560970750031809, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl',), comment="""BM rule fitted to 17 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl - Total Standard Deviation in ln(k): 4.604878119834457"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.00111823,'m^3/(mol*s)'), n=2.56187, w0=(377.5,'kJ/mol'), E0=(66.4419,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 17 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl -Total Standard Deviation in ln(k): 4.604878119834457""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 17 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl -Total Standard Deviation in ln(k): 4.604878119834457 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 172, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(1.41344e+07,'m^3/(mol*s)'), n=-0.438974, w0=(299500,'J/mol'), E0=(74269.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.14739842763176467, var=2.98421779433991, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl - Total Standard Deviation in ln(k): 3.8335053406688644"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(3.05918e-11,'m^3/(mol*s)'), n=4.78616, w0=(377.5,'kJ/mol'), E0=(39.7671,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.9815347990532445, var=1.0899074781672338, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl',), comment="""BM rule fitted to 36 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 4.559083872993737"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl -Total Standard Deviation in ln(k): 3.8335053406688644""", + shortDesc = """BM rule fitted to 36 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 4.559083872993737""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl -Total Standard Deviation in ln(k): 3.8335053406688644 +BM rule fitted to 36 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 4.559083872993737 """, ) entry( index = 173, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_1BrClFO-u0", - kinetics = ArrheniusBM(A=(1.22259e-06,'m^3/(mol*s)'), n=3.71504, w0=(272000,'J/mol'), E0=(9138.78,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_1BrClFO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_1BrClFO-u0 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C", + kinetics = ArrheniusBM(A=(1.76228e-06,'m^3/(mol*s)'), n=3.39677, w0=(377.5,'kJ/mol'), E0=(54.1696,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8993297460079297, var=1.2415870559521356, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 28 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C + Total Standard Deviation in ln(k): 4.493429117334684"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_1BrClFO-u0 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 28 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 4.493429117334684""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_1BrClFO-u0 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 28 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 4.493429117334684 """, ) entry( index = 174, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_N-1BrClFO-u0", - kinetics = ArrheniusBM(A=(0.116915,'m^3/(mol*s)'), n=2.38628, w0=(272000,'J/mol'), E0=(16092.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_N-1BrClFO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_N-1BrClFO-u0 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.00127445,'m^3/(mol*s)'), n=2.53116, w0=(377.5,'kJ/mol'), E0=(62.3756,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.9176550699298026, var=1.8067767597339555, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 14 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R + Total Standard Deviation in ln(k): 5.000358651472218"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_N-1BrClFO-u0 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 14 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 5.000358651472218""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_N-1BrClFO-u0 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 14 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 5.000358651472218 """, ) entry( index = 175, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_Sp-5R!H=4R!H", - kinetics = ArrheniusBM(A=(0.0844782,'m^3/(mol*s)'), n=2.28559, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_Sp-5R!H=4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_Sp-5R!H=4R!H - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi", + kinetics = ArrheniusBM(A=(8.21371e-15,'m^3/(mol*s)'), n=5.71849, w0=(377.5,'kJ/mol'), E0=(12.0793,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.2633034367046156, var=1.2400700520703902, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi',), comment="""BM rule fitted to 13 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi + Total Standard Deviation in ln(k): 5.406570798781686"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_Sp-5R!H=4R!H -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi +Total Standard Deviation in ln(k): 5.406570798781686""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_Sp-5R!H=4R!H -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 13 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi +Total Standard Deviation in ln(k): 5.406570798781686 """, ) entry( index = 176, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H", - kinetics = ArrheniusBM(A=(0.0214236,'m^3/(mol*s)'), n=2.72353, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.7890304190583937, var=1.5320421056336533, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H - Total Standard Deviation in ln(k): 4.463863134149878"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl", + kinetics = ArrheniusBM(A=(3.37248e-07,'m^3/(mol*s)'), n=3.48551, w0=(377.5,'kJ/mol'), E0=(51.3951,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.0030967832680822, var=1.02376616290026, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl + Total Standard Deviation in ln(k): 4.548761299597697"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H -Total Standard Deviation in ln(k): 4.463863134149878""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl +Total Standard Deviation in ln(k): 4.548761299597697""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H -Total Standard Deviation in ln(k): 4.463863134149878 +BM rule fitted to 9 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl +Total Standard Deviation in ln(k): 4.548761299597697 """, ) entry( index = 177, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_1BrClFO->O", - kinetics = ArrheniusBM(A=(2.78249e-05,'m^3/(mol*s)'), n=3.31769, w0=(272000,'J/mol'), E0=(24287.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_1BrClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_1BrClFO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.26142e-09,'m^3/(mol*s)'), n=4.02301, w0=(377.5,'kJ/mol'), E0=(45.629,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.3989053942318856, var=1.5230964924623742, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R + Total Standard Deviation in ln(k): 5.988957323080046"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_1BrClFO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 5.988957323080046""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_1BrClFO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 5.988957323080046 """, ) entry( index = 178, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_N-1BrClFO->O", - kinetics = ArrheniusBM(A=(0.0133585,'m^3/(mol*s)'), n=2.57468, w0=(245420,'J/mol'), E0=(20506.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_N-1BrClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_N-1BrClFO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.31417e-07,'m^3/(mol*s)'), n=3.42833, w0=(377.5,'kJ/mol'), E0=(47.5181,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.2573730456458136, var=1.1960403194763065, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 5.351679776328824"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_N-1BrClFO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 5.351679776328824""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_N-1BrClFO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 5.351679776328824 """, ) entry( index = 179, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O", - kinetics = ArrheniusBM(A=(0.0254004,'m^3/(mol*s)'), n=2.46704, w0=(272000,'J/mol'), E0=(16643.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09081708548127386, var=3.0497208798012556, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O - Total Standard Deviation in ln(k): 3.729142722519516"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(3.10754e-06,'m^3/(mol*s)'), n=3.12379, w0=(377.5,'kJ/mol'), E0=(52.0346,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.148138976138127, var=0.5592306990446144, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R + Total Standard Deviation in ln(k): 4.383946849335255"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O -Total Standard Deviation in ln(k): 3.729142722519516""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 4.383946849335255""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O -Total Standard Deviation in ln(k): 3.729142722519516 +BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 4.383946849335255 """, ) entry( index = 180, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_N-3BrClO->O", - kinetics = ArrheniusBM(A=(80.5994,'m^3/(mol*s)'), n=1.63822, w0=(245420,'J/mol'), E0=(36490,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_N-3BrClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_N-3BrClO->O + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_8R!H->C", + kinetics = ArrheniusBM(A=(2.96843e-08,'m^3/(mol*s)'), n=3.73603, w0=(377.5,'kJ/mol'), E0=(49.4925,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_N-3BrClO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_N-3BrClO->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 181, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_3CO->C", - kinetics = ArrheniusBM(A=(90.1146,'m^3/(mol*s)'), n=1.48177, w0=(299500,'J/mol'), E0=(72259.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_3CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_3CO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(1.02403e-05,'m^3/(mol*s)'), n=2.95864, w0=(377.5,'kJ/mol'), E0=(51.8366,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.0437897175102202, var=1.2520337920614315, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C + Total Standard Deviation in ln(k): 4.865771829476588"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_3CO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C +Total Standard Deviation in ln(k): 4.865771829476588""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_3CO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C +Total Standard Deviation in ln(k): 4.865771829476588 """, ) entry( index = 182, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_N-3CO->C", - kinetics = ArrheniusBM(A=(3523.39,'m^3/(mol*s)'), n=0.999173, w0=(272000,'J/mol'), E0=(16637.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_N-3CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_N-3CO->C + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.000694859,'m^3/(mol*s)'), n=2.4156, w0=(377.5,'kJ/mol'), E0=(58.4618,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C_Ext-4BrCFINOPSSi-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_N-3CO->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C_Ext-4BrCFINOPSSi-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_N-3CO->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C_Ext-4BrCFINOPSSi-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 183, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O", - kinetics = ArrheniusBM(A=(0.114153,'m^3/(mol*s)'), n=2.53269, w0=(272000,'J/mol'), E0=(7320.03,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2602400411964976, var=1.2590481146524588, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O - Total Standard Deviation in ln(k): 2.903328818343582"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.00285305,'m^3/(mol*s)'), n=2.41283, w0=(377.5,'kJ/mol'), E0=(61.8636,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6521167723706013, var=1.8527619017489518, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R + Total Standard Deviation in ln(k): 4.367253494937644"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O -Total Standard Deviation in ln(k): 2.903328818343582""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 4.367253494937644""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O -Total Standard Deviation in ln(k): 2.903328818343582 +BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 4.367253494937644 """, ) entry( index = 184, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_N-1ClO->O", - kinetics = ArrheniusBM(A=(8060.2,'m^3/(mol*s)'), n=1.07817, w0=(256000,'J/mol'), E0=(22060.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_N-1ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_N-1ClO->O + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_6R!H->C", + kinetics = ArrheniusBM(A=(0.000166848,'m^3/(mol*s)'), n=2.71783, w0=(377.5,'kJ/mol'), E0=(63.3264,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_N-1ClO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_N-1ClO->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 185, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(7.91146e+06,'m^3/(mol*s)'), n=0.268206, w0=(377500,'J/mol'), E0=(59785.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06898561852044642, var=2.262328549630402, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 3.188660553263694"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(0.00041919,'m^3/(mol*s)'), n=2.6756, w0=(377.5,'kJ/mol'), E0=(56.9724,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7058325342874846, var=2.071098785200921, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C + Total Standard Deviation in ln(k): 4.658525497686495"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 3.188660553263694""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C +Total Standard Deviation in ln(k): 4.658525497686495""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 3.188660553263694 +BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C +Total Standard Deviation in ln(k): 4.658525497686495 """, ) entry( index = 186, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F", - kinetics = ArrheniusBM(A=(2.03826,'m^3/(mol*s)'), n=2.22329, w0=(377500,'J/mol'), E0=(53462,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.002975362359582955, var=0.13126976798935627, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F - Total Standard Deviation in ln(k): 0.7338147588531938"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.000173475,'m^3/(mol*s)'), n=2.83304, w0=(377.5,'kJ/mol'), E0=(54.1185,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C_Ext-4BrCFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F -Total Standard Deviation in ln(k): 0.7338147588531938""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F -Total Standard Deviation in ln(k): 0.7338147588531938 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 187, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F", - kinetics = ArrheniusBM(A=(5.75771e-09,'m^3/(mol*s)'), n=4.79859, w0=(377500,'J/mol'), E0=(15032.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.20565025331844292, var=0.6459667027964928, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F',), comment="""BM rule fitted to 10 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F - Total Standard Deviation in ln(k): 2.1279559336357616"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(2.92513e-05,'m^3/(mol*s)'), n=3.09797, w0=(377.5,'kJ/mol'), E0=(58.125,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6991189116902325, var=1.6993325727959425, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl + Total Standard Deviation in ln(k): 4.369921772197586"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F -Total Standard Deviation in ln(k): 2.1279559336357616""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl +Total Standard Deviation in ln(k): 4.369921772197586""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F -Total Standard Deviation in ln(k): 2.1279559336357616 +BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl +Total Standard Deviation in ln(k): 4.369921772197586 """, ) entry( index = 188, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R", - kinetics = ArrheniusBM(A=(3.66274e+06,'m^3/(mol*s)'), n=0.31572, w0=(377500,'J/mol'), E0=(77041.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08306616507898022, var=1.742178091348737, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R - Total Standard Deviation in ln(k): 2.85479074365178"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.00471725,'m^3/(mol*s)'), n=2.56078, w0=(377.5,'kJ/mol'), E0=(57.3256,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-4BrCFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R -Total Standard Deviation in ln(k): 2.85479074365178""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R -Total Standard Deviation in ln(k): 2.85479074365178 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 189, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C", - kinetics = ArrheniusBM(A=(1.26212e-13,'m^3/(mol*s)'), n=6.2072, w0=(377500,'J/mol'), E0=(21815,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12122725566309941, var=1.5688041731621998, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C - Total Standard Deviation in ln(k): 2.815560131366684"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.62215e-05,'m^3/(mol*s)'), n=3.14181, w0=(377.5,'kJ/mol'), E0=(55.7903,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C -Total Standard Deviation in ln(k): 2.815560131366684""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C -Total Standard Deviation in ln(k): 2.815560131366684 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 190, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C", - kinetics = ArrheniusBM(A=(3.70472e-07,'m^3/(mol*s)'), n=4.24843, w0=(377500,'J/mol'), E0=(39295.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.013333098236407387, var=1.1198824346926088, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C - Total Standard Deviation in ln(k): 2.1550010758633493"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_5CF->C", + kinetics = ArrheniusBM(A=(0.00150441,'m^3/(mol*s)'), n=2.61552, w0=(377.5,'kJ/mol'), E0=(70.0304,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_5CF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_5CF->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C -Total Standard Deviation in ln(k): 2.1550010758633493""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_5CF->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C -Total Standard Deviation in ln(k): 2.1550010758633493 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_5CF->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 191, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C", - kinetics = ArrheniusBM(A=(0.000841691,'m^3/(mol*s)'), n=3.26914, w0=(377500,'J/mol'), E0=(54177.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11311278676282382, var=4.206300468817086, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C - Total Standard Deviation in ln(k): 4.395767746915374"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_N-5CF->C", + kinetics = ArrheniusBM(A=(0.000850733,'m^3/(mol*s)'), n=2.60501, w0=(377.5,'kJ/mol'), E0=(63.4061,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_N-5CF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_N-5CF->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C -Total Standard Deviation in ln(k): 4.395767746915374""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_N-5CF->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C -Total Standard Deviation in ln(k): 4.395767746915374 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_N-5CF->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 192, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_N-Sp-5C-4C", - kinetics = ArrheniusBM(A=(43.2043,'m^3/(mol*s)'), n=1.91844, w0=(377500,'J/mol'), E0=(75232.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_N-Sp-5C-4C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_N-Sp-5C-4C + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi", + kinetics = ArrheniusBM(A=(0.504308,'m^3/(mol*s)'), n=2.03378, w0=(377.5,'kJ/mol'), E0=(75.5444,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_N-Sp-5C-4C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_N-Sp-5C-4C +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 193, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(263.628,'m^3/(mol*s)'), n=1.64143, w0=(377500,'J/mol'), E0=(58677.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0013066185853155743, var=0.9337790332488703, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R - Total Standard Deviation in ln(k): 1.9405034270870185"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br", + kinetics = ArrheniusBM(A=(0.000926024,'m^3/(mol*s)'), n=2.61462, w0=(377.5,'kJ/mol'), E0=(70.8774,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5864975485222702, var=2.276890877267597, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br + Total Standard Deviation in ln(k): 4.498630869286715"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R -Total Standard Deviation in ln(k): 1.9405034270870185""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br +Total Standard Deviation in ln(k): 4.498630869286715""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R -Total Standard Deviation in ln(k): 1.9405034270870185 +BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br +Total Standard Deviation in ln(k): 4.498630869286715 """, ) entry( index = 194, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_5BrClFINOPSSi->F", - kinetics = ArrheniusBM(A=(21.2149,'m^3/(mol*s)'), n=2.00716, w0=(377500,'J/mol'), E0=(66917.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_5BrClFINOPSSi->F',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_5BrClFINOPSSi->F + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.000500117,'m^3/(mol*s)'), n=2.74152, w0=(377.5,'kJ/mol'), E0=(69.1178,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_5BrClFINOPSSi->F + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_5BrClFINOPSSi->F +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 195, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->F", - kinetics = ArrheniusBM(A=(28.5031,'m^3/(mol*s)'), n=1.97907, w0=(377500,'J/mol'), E0=(63968.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->F',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br", + kinetics = ArrheniusBM(A=(0.000174949,'m^3/(mol*s)'), n=2.87922, w0=(377.5,'kJ/mol'), E0=(58.414,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7291921845369882, var=0.5092608104025962, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br',), comment="""BM rule fitted to 12 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br + Total Standard Deviation in ln(k): 3.2627704752556896"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br +Total Standard Deviation in ln(k): 3.2627704752556896""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 12 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br +Total Standard Deviation in ln(k): 3.2627704752556896 """, ) entry( index = 196, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(52708.5,'m^3/(mol*s)'), n=0.95248, w0=(377500,'J/mol'), E0=(66974.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0033010312613124095, var=0.22987552446591225, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl - Total Standard Deviation in ln(k): 0.969471017267569"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F", + kinetics = ArrheniusBM(A=(0.00067317,'m^3/(mol*s)'), n=2.69382, w0=(377.5,'kJ/mol'), E0=(63.4762,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6848138968080264, var=0.05375919075440844, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F + Total Standard Deviation in ln(k): 2.185456373724017"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl -Total Standard Deviation in ln(k): 0.969471017267569""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F +Total Standard Deviation in ln(k): 2.185456373724017""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl -Total Standard Deviation in ln(k): 0.969471017267569 +BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F +Total Standard Deviation in ln(k): 2.185456373724017 """, ) entry( index = 197, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(1.34934e-08,'m^3/(mol*s)'), n=4.65812, w0=(377500,'J/mol'), E0=(36636,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.13463534192978543, var=0.7884190010629424, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl',), comment="""BM rule fitted to 10 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl - Total Standard Deviation in ln(k): 2.1183433988919913"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.000320443,'m^3/(mol*s)'), n=2.79082, w0=(377.5,'kJ/mol'), E0=(62.6631,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7594507312924307, var=0.01400043979083455, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R + Total Standard Deviation in ln(k): 2.145374845482359"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 2.1183433988919913""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R +Total Standard Deviation in ln(k): 2.145374845482359""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 2.1183433988919913 +BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R +Total Standard Deviation in ln(k): 2.145374845482359 """, ) entry( index = 198, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br", - kinetics = ArrheniusBM(A=(48.3102,'m^3/(mol*s)'), n=1.84106, w0=(377500,'J/mol'), E0=(72219.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00045951926176135454, var=0.26341720991250145, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br - Total Standard Deviation in ln(k): 1.030068536907337"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F", + kinetics = ArrheniusBM(A=(0.000968703,'m^3/(mol*s)'), n=2.64771, w0=(377.5,'kJ/mol'), E0=(63.5751,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6837324222670912, var=0.04301272446389267, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F + Total Standard Deviation in ln(k): 2.1336928761189213"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br -Total Standard Deviation in ln(k): 1.030068536907337""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F +Total Standard Deviation in ln(k): 2.1336928761189213""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br -Total Standard Deviation in ln(k): 1.030068536907337 +BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F +Total Standard Deviation in ln(k): 2.1336928761189213 """, ) entry( index = 199, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br", - kinetics = ArrheniusBM(A=(17.156,'m^3/(mol*s)'), n=1.95116, w0=(377500,'J/mol'), E0=(65289.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=7.47473131806419e-05, var=0.1214838260736045, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br - Total Standard Deviation in ln(k): 0.6989287960646976"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.000554304,'m^3/(mol*s)'), n=2.72146, w0=(377.5,'kJ/mol'), E0=(62.7267,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br -Total Standard Deviation in ln(k): 0.6989287960646976""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br -Total Standard Deviation in ln(k): 0.6989287960646976 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 200, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C", - kinetics = ArrheniusBM(A=(144.067,'m^3/(mol*s)'), n=1.76784, w0=(377500,'J/mol'), E0=(61265,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0038281147633589816, var=0.9019768259174188, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C - Total Standard Deviation in ln(k): 1.9135646089170832"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F", + kinetics = ArrheniusBM(A=(0.000107653,'m^3/(mol*s)'), n=2.93201, w0=(377.5,'kJ/mol'), E0=(61.7583,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8375592370061683, var=0.0018342838237614624, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F + Total Standard Deviation in ln(k): 2.1902800695887295"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C -Total Standard Deviation in ln(k): 1.9135646089170832""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F +Total Standard Deviation in ln(k): 2.1902800695887295""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C -Total Standard Deviation in ln(k): 1.9135646089170832 +BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F +Total Standard Deviation in ln(k): 2.1902800695887295 """, ) entry( index = 201, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_N-Sp-5BrCClINOPSSi-4C", - kinetics = ArrheniusBM(A=(30.5257,'m^3/(mol*s)'), n=2.04125, w0=(377500,'J/mol'), E0=(93315.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_N-Sp-5BrCClINOPSSi-4C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_N-Sp-5BrCClINOPSSi-4C + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F_Ext-3C-R", + kinetics = ArrheniusBM(A=(4.04932e-06,'m^3/(mol*s)'), n=3.26105, w0=(377.5,'kJ/mol'), E0=(53.1912,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_N-Sp-5BrCClINOPSSi-4C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_N-Sp-5BrCClINOPSSi-4C +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 202, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R", - kinetics = ArrheniusBM(A=(2.64137e-15,'m^3/(mol*s)'), n=6.03979, w0=(377500,'J/mol'), E0=(17534.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.21245567989005293, var=2.8789278987654576, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R - Total Standard Deviation in ln(k): 3.9353231871021883"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F", + kinetics = ArrheniusBM(A=(0.000159219,'m^3/(mol*s)'), n=2.90362, w0=(377.5,'kJ/mol'), E0=(55.8054,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7462327670841784, var=0.530900979327811, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F + Total Standard Deviation in ln(k): 3.33566586101622"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 3.9353231871021883""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F +Total Standard Deviation in ln(k): 3.33566586101622""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 3.9353231871021883 +BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F +Total Standard Deviation in ln(k): 3.33566586101622 """, ) entry( index = 203, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C", - kinetics = ArrheniusBM(A=(0.000702801,'m^3/(mol*s)'), n=2.76707, w0=(377500,'J/mol'), E0=(67149.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.006329136195630499, var=1.3909593248943513, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C - Total Standard Deviation in ln(k): 2.380265625192914"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.28884e-05,'m^3/(mol*s)'), n=3.20885, w0=(377.5,'kJ/mol'), E0=(52.7212,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8610044626554989, var=0.9659515124619527, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R + Total Standard Deviation in ln(k): 4.1336382097617665"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 2.380265625192914""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R +Total Standard Deviation in ln(k): 4.1336382097617665""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 2.380265625192914 +BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R +Total Standard Deviation in ln(k): 4.1336382097617665 """, ) entry( index = 204, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C", - kinetics = ArrheniusBM(A=(8.95214e-11,'m^3/(mol*s)'), n=4.7684, w0=(377500,'J/mol'), E0=(43316.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03628723582529306, var=0.2864713349387636, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C - Total Standard Deviation in ln(k): 1.1641686557520263"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C", + kinetics = ArrheniusBM(A=(5.41344e-07,'m^3/(mol*s)'), n=3.59064, w0=(377.5,'kJ/mol'), E0=(49.138,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.9657143811730287, var=1.5734263031504556, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C + Total Standard Deviation in ln(k): 4.94108336314704"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 1.1641686557520263""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C +Total Standard Deviation in ln(k): 4.94108336314704""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 1.1641686557520263 +BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C +Total Standard Deviation in ln(k): 4.94108336314704 """, ) entry( index = 205, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi", - kinetics = ArrheniusBM(A=(2.86532e-08,'m^3/(mol*s)'), n=4.0304, w0=(377500,'J/mol'), E0=(53408.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06459010161268612, var=0.9300844695170757, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi',), comment="""BM rule fitted to 13 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi - Total Standard Deviation in ln(k): 2.095670979129165"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C", + kinetics = ArrheniusBM(A=(0.000396221,'m^3/(mol*s)'), n=2.78156, w0=(377.5,'kJ/mol'), E0=(54.7524,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8308086929813021, var=0.9275085414446818, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C + Total Standard Deviation in ln(k): 4.018164147571618"""), rank = 11, - shortDesc = """BM rule fitted to 13 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi -Total Standard Deviation in ln(k): 2.095670979129165""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C +Total Standard Deviation in ln(k): 4.018164147571618""", longDesc = """ -BM rule fitted to 13 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi -Total Standard Deviation in ln(k): 2.095670979129165 +BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C +Total Standard Deviation in ln(k): 4.018164147571618 """, ) entry( index = 206, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi", - kinetics = ArrheniusBM(A=(1.68075,'m^3/(mol*s)'), n=1.83046, w0=(377500,'J/mol'), E0=(72496.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C", + kinetics = ArrheniusBM(A=(5.94642e-05,'m^3/(mol*s)'), n=3.01136, w0=(377.5,'kJ/mol'), E0=(51.739,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.981442082067932, var=2.2534368589916305, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C + Total Standard Deviation in ln(k): 5.475333283219138"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C +Total Standard Deviation in ln(k): 5.475333283219138""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_N-Sp-5R!H-4BrCFINOPSSi -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C +Total Standard Deviation in ln(k): 5.475333283219138 """, ) entry( index = 207, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.000500117,'m^3/(mol*s)'), n=2.74152, w0=(377500,'J/mol'), E0=(61169.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br_Ext-3C-R + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(5.12514e-05,'m^3/(mol*s)'), n=3.03612, w0=(377.5,'kJ/mol'), E0=(46.7947,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br_Ext-3C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->Br_Ext-3C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 208, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F", - kinetics = ArrheniusBM(A=(0.00112937,'m^3/(mol*s)'), n=2.75893, w0=(377500,'J/mol'), E0=(66188.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.009004570774582756, var=0.08073191876992687, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F - Total Standard Deviation in ln(k): 0.5922372011427575"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_N-Sp-5C-3C", + kinetics = ArrheniusBM(A=(0.000983575,'m^3/(mol*s)'), n=2.68082, w0=(377.5,'kJ/mol'), E0=(56.9831,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_N-Sp-5C-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_N-Sp-5C-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F -Total Standard Deviation in ln(k): 0.5922372011427575""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_N-Sp-5C-3C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F -Total Standard Deviation in ln(k): 0.5922372011427575 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_N-Sp-5C-3C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 209, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F", - kinetics = ArrheniusBM(A=(0.000324127,'m^3/(mol*s)'), n=2.95636, w0=(377500,'J/mol'), E0=(57206.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0006490855268967592, var=0.448105693627869, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F - Total Standard Deviation in ln(k): 1.3436145051785067"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_N-4CO->C", + kinetics = ArrheniusBM(A=(0.000215677,'m^3/(mol*s)'), n=2.81072, w0=(377.5,'kJ/mol'), E0=(63.4783,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_N-4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_N-4CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F -Total Standard Deviation in ln(k): 1.3436145051785067""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_N-4CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F -Total Standard Deviation in ln(k): 1.3436145051785067 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_N-4CO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 210, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(8.41249e-19,'m^3/(mol*s)'), n=7.2254, w0=(377500,'J/mol'), E0=(29201.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.13099921464636163, var=1.8442944898792286, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 3.0516703060356147"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.00247943,'m^3/(mol*s)'), n=2.60505, w0=(377.5,'kJ/mol'), E0=(58.1004,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 3.0516703060356147""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 3.0516703060356147 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 211, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_N-4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.0259115,'m^3/(mol*s)'), n=2.33049, w0=(377500,'J/mol'), E0=(61792.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_N-4BrCFINOPSSi->C + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_4CO->C", + kinetics = ArrheniusBM(A=(0.00370217,'m^3/(mol*s)'), n=2.54095, w0=(377.5,'kJ/mol'), E0=(61.6406,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_4CO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_N-4BrCFINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_4CO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_N-4BrCFINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_4CO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 212, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R", - kinetics = ArrheniusBM(A=(366.299,'m^3/(mol*s)'), n=0.916553, w0=(327000,'J/mol'), E0=(73270.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.11047040505053281, var=5.122195722886658, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R - Total Standard Deviation in ln(k): 4.814734063194315"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_N-4CO->C", + kinetics = ArrheniusBM(A=(0.0293722,'m^3/(mol*s)'), n=2.26344, w0=(377.5,'kJ/mol'), E0=(60.4598,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_N-4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_N-4CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 4.814734063194315""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_N-4CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 4.814734063194315 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_N-4CO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 213, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R", - kinetics = ArrheniusBM(A=(117214,'m^3/(mol*s)'), n=0.110404, w0=(327000,'J/mol'), E0=(73986.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0005607884507079853, var=39.749150430562956, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R - Total Standard Deviation in ln(k): 12.640647685955308"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C", + kinetics = ArrheniusBM(A=(1.05821e-12,'m^3/(mol*s)'), n=5.29384, w0=(377.5,'kJ/mol'), E0=(36.5342,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5309914736408321, var=1.610666827147807, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C + Total Standard Deviation in ln(k): 3.8783998021171904"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 12.640647685955308""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 3.8783998021171904""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 12.640647685955308 +BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 3.8783998021171904 """, ) entry( index = 214, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi", - kinetics = ArrheniusBM(A=(1.0554e-06,'m^3/(mol*s)'), n=3.59767, w0=(327000,'J/mol'), E0=(59530.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03057398140750648, var=4.704942828754961, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi',), comment="""BM rule fitted to 17 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi - Total Standard Deviation in ln(k): 4.425265883905166"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C", + kinetics = ArrheniusBM(A=(2.44364e-10,'m^3/(mol*s)'), n=4.57432, w0=(377.5,'kJ/mol'), E0=(43.2299,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5381520374702685, var=1.220561648715197, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C + Total Standard Deviation in ln(k): 3.5669527031101564"""), rank = 11, - shortDesc = """BM rule fitted to 17 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi -Total Standard Deviation in ln(k): 4.425265883905166""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C +Total Standard Deviation in ln(k): 3.5669527031101564""", longDesc = """ -BM rule fitted to 17 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi -Total Standard Deviation in ln(k): 4.425265883905166 +BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C +Total Standard Deviation in ln(k): 3.5669527031101564 """, ) entry( index = 215, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi", - kinetics = ArrheniusBM(A=(9.83347e-07,'m^3/(mol*s)'), n=4.00094, w0=(327000,'J/mol'), E0=(62442.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.021445085621872584, var=3.8748521801912013, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi - Total Standard Deviation in ln(k): 4.000131799815043"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.51575e-11,'m^3/(mol*s)'), n=4.90867, w0=(377.5,'kJ/mol'), E0=(39.7911,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4818810452381022, var=1.3296704660475434, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 3.5224432352238044"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi -Total Standard Deviation in ln(k): 4.000131799815043""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 3.5224432352238044""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi -Total Standard Deviation in ln(k): 4.000131799815043 +BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 3.5224432352238044 """, ) entry( index = 216, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl", - kinetics = ArrheniusBM(A=(2.53987e-08,'m^3/(mol*s)'), n=3.58104, w0=(327000,'J/mol'), E0=(50814.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0009632298488913212, var=17.75701662293015, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl - Total Standard Deviation in ln(k): 8.450188402258629"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C", + kinetics = ArrheniusBM(A=(0.0841599,'m^3/(mol*s)'), n=2.08797, w0=(377.5,'kJ/mol'), E0=(62.2572,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3976827895245833, var=0.9988116974030249, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C + Total Standard Deviation in ln(k): 3.0027465961380693"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl -Total Standard Deviation in ln(k): 8.450188402258629""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C +Total Standard Deviation in ln(k): 3.0027465961380693""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl -Total Standard Deviation in ln(k): 8.450188402258629 +BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C +Total Standard Deviation in ln(k): 3.0027465961380693 """, ) entry( index = 217, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl", - kinetics = ArrheniusBM(A=(1.5435e+12,'m^3/(mol*s)'), n=-2.41311, w0=(327000,'J/mol'), E0=(97012.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12751868818031306, var=28.994771781934414, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl - Total Standard Deviation in ln(k): 11.115254302306761"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.0451542,'m^3/(mol*s)'), n=2.22559, w0=(377.5,'kJ/mol'), E0=(61.3128,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.37722678632135304, var=1.3387541688444908, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R + Total Standard Deviation in ln(k): 3.2673755916197744"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl -Total Standard Deviation in ln(k): 11.115254302306761""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R +Total Standard Deviation in ln(k): 3.2673755916197744""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl -Total Standard Deviation in ln(k): 11.115254302306761 +BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R +Total Standard Deviation in ln(k): 3.2673755916197744 """, ) entry( index = 218, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F", - kinetics = ArrheniusBM(A=(1.78101,'m^3/(mol*s)'), n=1.82901, w0=(327000,'J/mol'), E0=(67926.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0647174724807686, var=3.6225396657723055, Tref=1000.0, N=29, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F',), comment="""BM rule fitted to 29 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F - Total Standard Deviation in ln(k): 3.9782130763678434"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C", + kinetics = ArrheniusBM(A=(0.0698615,'m^3/(mol*s)'), n=2.12937, w0=(377.5,'kJ/mol'), E0=(62.8572,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.33648245853362835, var=0.23540736584333805, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C + Total Standard Deviation in ln(k): 1.8181066546827762"""), rank = 11, - shortDesc = """BM rule fitted to 29 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F -Total Standard Deviation in ln(k): 3.9782130763678434""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C +Total Standard Deviation in ln(k): 1.8181066546827762""", longDesc = """ -BM rule fitted to 29 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F -Total Standard Deviation in ln(k): 3.9782130763678434 +BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C +Total Standard Deviation in ln(k): 1.8181066546827762 """, ) entry( index = 219, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F", - kinetics = ArrheniusBM(A=(4.24011e+07,'m^3/(mol*s)'), n=-0.533601, w0=(325942,'J/mol'), E0=(87788.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1579990028862138, var=4.409430671013229, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F',), comment="""BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F - Total Standard Deviation in ln(k): 4.606654322166015"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_6R!H->C", + kinetics = ArrheniusBM(A=(0.201337,'m^3/(mol*s)'), n=2.00328, w0=(377.5,'kJ/mol'), E0=(62.8126,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F -Total Standard Deviation in ln(k): 4.606654322166015""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F -Total Standard Deviation in ln(k): 4.606654322166015 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 220, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(3.11937e+08,'m^3/(mol*s)'), n=-0.562766, w0=(327000,'J/mol'), E0=(87940.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.15817733257171987, var=6.059066948781727, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 5.332120367617018"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_N-6R!H->C", + kinetics = ArrheniusBM(A=(0.0395088,'m^3/(mol*s)'), n=2.19468, w0=(377.5,'kJ/mol'), E0=(63.4385,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 5.332120367617018""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 5.332120367617018 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 221, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.000296645,'m^3/(mol*s)'), n=3.33465, w0=(327000,'J/mol'), E0=(67625.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.0235932,'m^3/(mol*s)'), n=2.3902, w0=(377.5,'kJ/mol'), E0=(58.4656,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 222, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(3.65487e-38,'m^3/(mol*s)'), n=13.4974, w0=(327000,'J/mol'), E0=(-16709.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06661951038906799, var=19.34471207690335, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 8.984736603149146"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_5R!H->F", + kinetics = ArrheniusBM(A=(9.05162,'m^3/(mol*s)'), n=1.36072, w0=(377.5,'kJ/mol'), E0=(64.31,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_5R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 8.984736603149146""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_5R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 8.984736603149146 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_5R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 223, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(5.21196e-06,'m^3/(mol*s)'), n=3.85925, w0=(327000,'J/mol'), E0=(61730.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_N-5R!H->F", + kinetics = ArrheniusBM(A=(0.00498304,'m^3/(mol*s)'), n=2.40441, w0=(377.5,'kJ/mol'), E0=(63.0156,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_N-5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_N-5R!H->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_N-5R!H->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_N-5R!H->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 224, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F", - kinetics = ArrheniusBM(A=(0.926428,'m^3/(mol*s)'), n=2.16368, w0=(299500,'J/mol'), E0=(16602.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.09593389252858672, var=0.7947813293060015, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F - Total Standard Deviation in ln(k): 2.0282714608586576"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_N-Sp-5R!H-4C", + kinetics = ArrheniusBM(A=(0.0817363,'m^3/(mol*s)'), n=2.26425, w0=(377.5,'kJ/mol'), E0=(89.8765,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_N-Sp-5R!H-4C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_N-Sp-5R!H-4C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F -Total Standard Deviation in ln(k): 2.0282714608586576""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_N-Sp-5R!H-4C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F -Total Standard Deviation in ln(k): 2.0282714608586576 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_N-Sp-5R!H-4C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 225, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F", - kinetics = ArrheniusBM(A=(9.70669e+11,'m^3/(mol*s)'), n=-1.40887, w0=(299500,'J/mol'), E0=(69499.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.18651956848690546, var=3.511965692339225, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F',), comment="""BM rule fitted to 18 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F - Total Standard Deviation in ln(k): 4.225563641361109"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_N-4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.0175518,'m^3/(mol*s)'), n=2.3929, w0=(377.5,'kJ/mol'), E0=(65.9155,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_N-4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 18 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F -Total Standard Deviation in ln(k): 4.225563641361109""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 18 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F -Total Standard Deviation in ln(k): 4.225563641361109 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 226, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C", - kinetics = ArrheniusBM(A=(2.57496e+15,'m^3/(mol*s)'), n=-2.49451, w0=(299500,'J/mol'), E0=(74924.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3895354003863016, var=9.079003891136244, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C - Total Standard Deviation in ln(k): 7.019276695908444"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_N-Sp-4BrCFINOPSSi=3C", + kinetics = ArrheniusBM(A=(9.64471e-05,'m^3/(mol*s)'), n=3.30977, w0=(377.5,'kJ/mol'), E0=(58.4639,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_N-Sp-4BrCFINOPSSi=3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_N-Sp-4BrCFINOPSSi=3C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C -Total Standard Deviation in ln(k): 7.019276695908444""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_N-Sp-4BrCFINOPSSi=3C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C -Total Standard Deviation in ln(k): 7.019276695908444 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_N-Sp-4BrCFINOPSSi=3C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 227, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C", - kinetics = ArrheniusBM(A=(8.08352e+18,'m^3/(mol*s)'), n=-3.40939, w0=(299500,'J/mol'), E0=(92961.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.032267005243502234, var=8.014132026958464, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C - Total Standard Deviation in ln(k): 5.756325993783535"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1", + kinetics = ArrheniusBM(A=(2.19763e-23,'m^3/(mol*s)'), n=8.61918, w0=(377.5,'kJ/mol'), E0=(-19.1051,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.4646594003355289, var=2.0481925644424193, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1 + Total Standard Deviation in ln(k): 6.549126920814744"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C -Total Standard Deviation in ln(k): 5.756325993783535""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1 +Total Standard Deviation in ln(k): 6.549126920814744""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C -Total Standard Deviation in ln(k): 5.756325993783535 +BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1 +Total Standard Deviation in ln(k): 6.549126920814744 """, ) entry( index = 228, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_5BrClFINOPSSi->F", - kinetics = ArrheniusBM(A=(0.187594,'m^3/(mol*s)'), n=2.42669, w0=(299500,'J/mol'), E0=(42098.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_5BrClFINOPSSi->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_5BrClFINOPSSi->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R", + kinetics = ArrheniusBM(A=(4.53707e-21,'m^3/(mol*s)'), n=7.94556, w0=(377.5,'kJ/mol'), E0=(4.12617,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.4877204262337034, var=2.6987477803635986, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R + Total Standard Deviation in ln(k): 7.031342922382065"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_5BrClFINOPSSi->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 7.031342922382065""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_5BrClFINOPSSi->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 7.031342922382065 """, ) entry( index = 229, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F", - kinetics = ArrheniusBM(A=(3.3758e+14,'m^3/(mol*s)'), n=-2.14635, w0=(299500,'J/mol'), E0=(77428.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2455578683853529, var=5.0259603838097835, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F - Total Standard Deviation in ln(k): 5.111325735679105"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_4R!H->C", + kinetics = ArrheniusBM(A=(1.16363e-16,'m^3/(mol*s)'), n=6.61381, w0=(377.5,'kJ/mol'), E0=(22.6002,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.9578676511373394, var=4.792596739886361, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_4R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_4R!H->C + Total Standard Deviation in ln(k): 9.308031532285082"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F -Total Standard Deviation in ln(k): 5.111325735679105""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_4R!H->C +Total Standard Deviation in ln(k): 9.308031532285082""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F -Total Standard Deviation in ln(k): 5.111325735679105 +BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_4R!H->C +Total Standard Deviation in ln(k): 9.308031532285082 """, ) entry( index = 230, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1", - kinetics = ArrheniusBM(A=(1.31503e+18,'m^3/(mol*s)'), n=-3.05557, w0=(299500,'J/mol'), E0=(98579.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.22393609072918771, var=17.247557790330102, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1 - Total Standard Deviation in ln(k): 8.88835418264951"""), + label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(2.8158e-27,'m^3/(mol*s)'), n=9.80675, w0=(377.5,'kJ/mol'), E0=(-27.6069,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8751418348943519, var=13.264581734405644, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_N-4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_N-4R!H->C + Total Standard Deviation in ln(k): 9.500208953089656"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1 -Total Standard Deviation in ln(k): 8.88835418264951""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_N-4R!H->C +Total Standard Deviation in ln(k): 9.500208953089656""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1 -Total Standard Deviation in ln(k): 8.88835418264951 +BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_N-3C-u1_Ext-3C-R_N-4R!H->C +Total Standard Deviation in ln(k): 9.500208953089656 """, ) entry( index = 231, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1", - kinetics = ArrheniusBM(A=(1.98544e+16,'m^3/(mol*s)'), n=-2.73076, w0=(299500,'J/mol'), E0=(94557.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0301459369916237, var=22.241369207330592, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1 - Total Standard Deviation in ln(k): 12.04278858758272"""), + label = "Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.0676658,'m^3/(mol*s)'), n=2.53916, w0=(350,'kJ/mol'), E0=(36.6887,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7666587199812803, var=1.3254651311333112, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 4.234306562190847"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1 -Total Standard Deviation in ln(k): 12.04278858758272""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 4.234306562190847""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1 -Total Standard Deviation in ln(k): 12.04278858758272 +BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 4.234306562190847 """, ) entry( index = 232, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R", - kinetics = ArrheniusBM(A=(7.33002e+11,'m^3/(mol*s)'), n=-1.35405, w0=(299500,'J/mol'), E0=(71262.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2067751495373023, var=4.237950174851678, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R - Total Standard Deviation in ln(k): 4.6465397685352485"""), + label = "Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R", + kinetics = ArrheniusBM(A=(0.0226172,'m^3/(mol*s)'), n=2.64755, w0=(350,'kJ/mol'), E0=(55.5384,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7275143801457727, var=1.423564898523257, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R + Total Standard Deviation in ln(k): 4.219839931166794"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R -Total Standard Deviation in ln(k): 4.6465397685352485""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R +Total Standard Deviation in ln(k): 4.219839931166794""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R -Total Standard Deviation in ln(k): 4.6465397685352485 +BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R +Total Standard Deviation in ln(k): 4.219839931166794 """, ) entry( index = 233, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(1.96772e+09,'m^3/(mol*s)'), n=-0.656033, w0=(299500,'J/mol'), E0=(65507.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07592908147866317, var=4.608376756792764, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R - Total Standard Deviation in ln(k): 4.494367463306099"""), + label = "Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(0.185375,'m^3/(mol*s)'), n=2.32354, w0=(350,'kJ/mol'), E0=(65.4899,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.6098302482326579, var=0.010256831792420026, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 4.247831204166285"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 4.494367463306099""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 4.247831204166285""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 4.494367463306099 +BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 4.247831204166285 """, ) entry( index = 234, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.0599532,'m^3/(mol*s)'), n=2.51396, w0=(299500,'J/mol'), E0=(51142.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_4BrCFINOPSSi->C + label = "Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(1.83471,'m^3/(mol*s)'), n=1.92781, w0=(350,'kJ/mol'), E0=(50.9181,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_4BrCFINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_4BrCFINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 235, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(3.75053e+12,'m^3/(mol*s)'), n=-1.68113, w0=(299500,'J/mol'), E0=(77618.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.016102156177829823, var=16.746931777266713, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 8.24443809468803"""), + label = "Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(0.0382272,'m^3/(mol*s)'), n=2.6305, w0=(350,'kJ/mol'), E0=(88.6369,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 8.24443809468803""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 8.24443809468803 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_Ext-3BrClFO-R_Ext-4R!H-R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 236, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R", - kinetics = ArrheniusBM(A=(8844.6,'m^3/(mol*s)'), n=0.841545, w0=(321562,'J/mol'), E0=(69016.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1001696239143631, var=7.990335230806462, Tref=1000.0, N=24, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 24 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R - Total Standard Deviation in ln(k): 5.918503406064323"""), + label = "Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_3BrClFO-u1", + kinetics = ArrheniusBM(A=(188.748,'m^3/(mol*s)'), n=1.64016, w0=(350,'kJ/mol'), E0=(51.9294,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_3BrClFO-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_3BrClFO-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 24 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 5.918503406064323""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_3BrClFO-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 24 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 5.918503406064323 +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_3BrClFO-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 237, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C", - kinetics = ArrheniusBM(A=(725.803,'m^3/(mol*s)'), n=1.0218, w0=(327000,'J/mol'), E0=(54101.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C + label = "Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_N-3BrClFO-u1", + kinetics = ArrheniusBM(A=(26.7577,'m^3/(mol*s)'), n=1.79078, w0=(350,'kJ/mol'), E0=(64.6189,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_N-3BrClFO-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_N-3BrClFO-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_N-3BrClFO-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C +BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_N-3BrCClFINOPSSi->C_N-3BrClFO-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 238, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C", - kinetics = ArrheniusBM(A=(8.26735e+08,'m^3/(mol*s)'), n=-0.572937, w0=(324825,'J/mol'), E0=(88680.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16693093827241923, var=4.514835823116425, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C',), comment="""BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C - Total Standard Deviation in ln(k): 4.679114234610594"""), + label = "Root_N-3R->H_N-1R->H", + kinetics = ArrheniusBM(A=(1.19864e+12,'m^3/(mol*s)'), n=-1.48989, w0=(310.466,'kJ/mol'), E0=(90.3531,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4076157101792493, var=10.367202692733693, Tref=1000.0, N=320, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H',), comment="""BM rule fitted to 320 training reactions at node Root_N-3R->H_N-1R->H + Total Standard Deviation in ln(k): 7.479034299388339"""), rank = 11, - shortDesc = """BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C -Total Standard Deviation in ln(k): 4.679114234610594""", + shortDesc = """BM rule fitted to 320 training reactions at node Root_N-3R->H_N-1R->H +Total Standard Deviation in ln(k): 7.479034299388339""", longDesc = """ -BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C -Total Standard Deviation in ln(k): 4.679114234610594 +BM rule fitted to 320 training reactions at node Root_N-3R->H_N-1R->H +Total Standard Deviation in ln(k): 7.479034299388339 """, ) entry( index = 239, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R", - kinetics = ArrheniusBM(A=(3541.93,'m^3/(mol*s)'), n=1.13226, w0=(327000,'J/mol'), E0=(42355.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4922815922106995, var=0.0675906456998819, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R - Total Standard Deviation in ln(k): 1.758083478257886"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C", + kinetics = ArrheniusBM(A=(2.49786e+12,'m^3/(mol*s)'), n=-1.54851, w0=(319.262,'kJ/mol'), E0=(95.4442,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.505483868990105, var=9.93805113587131, Tref=1000.0, N=230, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C',), comment="""BM rule fitted to 230 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C + Total Standard Deviation in ln(k): 7.589922085485658"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R -Total Standard Deviation in ln(k): 1.758083478257886""", + shortDesc = """BM rule fitted to 230 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C +Total Standard Deviation in ln(k): 7.589922085485658""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R -Total Standard Deviation in ln(k): 1.758083478257886 +BM rule fitted to 230 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C +Total Standard Deviation in ln(k): 7.589922085485658 """, ) entry( index = 240, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.011895,'m^3/(mol*s)'), n=2.70774, w0=(327000,'J/mol'), E0=(88319.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0", + kinetics = ArrheniusBM(A=(6.52322e+09,'m^3/(mol*s)'), n=-0.819537, w0=(319.524,'kJ/mol'), E0=(89.4839,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4243363456136127, var=9.596764611745396, Tref=1000.0, N=216, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0',), comment="""BM rule fitted to 216 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0 + Total Standard Deviation in ln(k): 7.276569399794586"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 216 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0 +Total Standard Deviation in ln(k): 7.276569399794586""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 216 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0 +Total Standard Deviation in ln(k): 7.276569399794586 """, ) entry( index = 241, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C", - kinetics = ArrheniusBM(A=(1.29067e+07,'m^3/(mol*s)'), n=-0.349034, w0=(299500,'J/mol'), E0=(68114,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.206993799688753, var=1.929037274525198, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C - Total Standard Deviation in ln(k): 3.3044571892051415"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(681.703,'m^3/(mol*s)'), n=1.03596, w0=(326.767,'kJ/mol'), E0=(78.8587,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.014989880519170853, var=6.704871164019452, Tref=1000.0, N=118, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 118 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 5.228677110102691"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C -Total Standard Deviation in ln(k): 3.3044571892051415""", + shortDesc = """BM rule fitted to 118 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 5.228677110102691""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C -Total Standard Deviation in ln(k): 3.3044571892051415 +BM rule fitted to 118 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 5.228677110102691 """, ) entry( index = 242, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_N-Sp-4R!H-3C", - kinetics = ArrheniusBM(A=(0.00255885,'m^3/(mol*s)'), n=2.71007, w0=(299500,'J/mol'), E0=(66939.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_N-Sp-4R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_N-Sp-4R!H-3C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(0.000388477,'m^3/(mol*s)'), n=2.73292, w0=(327,'kJ/mol'), E0=(64.0994,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.23237106199395813, var=6.214375893369738, Tref=1000.0, N=51, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl',), comment="""BM rule fitted to 51 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl + Total Standard Deviation in ln(k): 5.581380792166963"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_N-Sp-4R!H-3C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 51 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl +Total Standard Deviation in ln(k): 5.581380792166963""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_N-Sp-4R!H-3C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 51 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl +Total Standard Deviation in ln(k): 5.581380792166963 """, ) entry( index = 243, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_4R!H->C", - kinetics = ArrheniusBM(A=(0.000330289,'m^3/(mol*s)'), n=3.11442, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_4R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(2.29367e-05,'m^3/(mol*s)'), n=3.13347, w0=(327,'kJ/mol'), E0=(61.1799,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3289460841529283, var=4.9300421846720965, Tref=1000.0, N=44, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 44 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 5.277750983083284"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 44 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 5.277750983083284""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 44 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 5.277750983083284 """, ) entry( index = 244, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C", - kinetics = ArrheniusBM(A=(1023.11,'m^3/(mol*s)'), n=1.14376, w0=(299500,'J/mol'), E0=(54640.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08954634623061489, var=2.3591707485291096, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C - Total Standard Deviation in ln(k): 3.3041821604826875"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(0.0989742,'m^3/(mol*s)'), n=1.97911, w0=(327,'kJ/mol'), E0=(67.5801,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.19139477269589977, var=4.978728359536289, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl',), comment="""BM rule fitted to 23 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl + Total Standard Deviation in ln(k): 4.954069646078162"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C -Total Standard Deviation in ln(k): 3.3041821604826875""", + shortDesc = """BM rule fitted to 23 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl +Total Standard Deviation in ln(k): 4.954069646078162""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C -Total Standard Deviation in ln(k): 3.3041821604826875 +BM rule fitted to 23 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl +Total Standard Deviation in ln(k): 4.954069646078162 """, ) entry( index = 245, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_4R!H->F", - kinetics = ArrheniusBM(A=(0.0201449,'m^3/(mol*s)'), n=2.57076, w0=(283500,'J/mol'), E0=(21371,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_4R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_4R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.105505,'m^3/(mol*s)'), n=1.96371, w0=(327,'kJ/mol'), E0=(67.935,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2104682899280889, var=5.168026621304137, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 5.086238016097419"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_4R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 5.086238016097419""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_4R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 5.086238016097419 """, ) entry( index = 246, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_N-4R!H->F", - kinetics = ArrheniusBM(A=(0.263742,'m^3/(mol*s)'), n=1.61124, w0=(283500,'J/mol'), E0=(23360.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_N-4R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_N-4R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F", + kinetics = ArrheniusBM(A=(6.03403e-06,'m^3/(mol*s)'), n=3.44652, w0=(327,'kJ/mol'), E0=(54.5328,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2837924980655133, var=1.1307892871443057, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F + Total Standard Deviation in ln(k): 2.8448532232770063"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_N-4R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F +Total Standard Deviation in ln(k): 2.8448532232770063""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_N-4R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F +Total Standard Deviation in ln(k): 2.8448532232770063 """, ) entry( index = 247, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F", - kinetics = ArrheniusBM(A=(2.57795e-05,'m^3/(mol*s)'), n=3.21224, w0=(299500,'J/mol'), E0=(25655.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0661661831414553, var=0.2506603564918515, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F - Total Standard Deviation in ln(k): 1.1699371967765075"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.69273e-05,'m^3/(mol*s)'), n=3.21598, w0=(327,'kJ/mol'), E0=(56.0476,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1924895810000576, var=0.584765439115621, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R + Total Standard Deviation in ln(k): 2.01666222382158"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F -Total Standard Deviation in ln(k): 1.1699371967765075""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R +Total Standard Deviation in ln(k): 2.01666222382158""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F -Total Standard Deviation in ln(k): 1.1699371967765075 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R +Total Standard Deviation in ln(k): 2.01666222382158 """, ) entry( index = 248, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F", - kinetics = ArrheniusBM(A=(3.93289e-06,'m^3/(mol*s)'), n=3.4855, w0=(298159,'J/mol'), E0=(22262.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.16177749076002598, var=2.7517340612649095, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F - Total Standard Deviation in ln(k): 3.7320011241174615"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(8.14379e-05,'m^3/(mol*s)'), n=3.22757, w0=(327,'kJ/mol'), E0=(60.6536,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F -Total Standard Deviation in ln(k): 3.7320011241174615""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F -Total Standard Deviation in ln(k): 3.7320011241174615 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 249, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(0.363995,'m^3/(mol*s)'), n=1.58261, w0=(299500,'J/mol'), E0=(62022.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.025334381594396455, var=2.2657468228388518, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl - Total Standard Deviation in ln(k): 3.0812612303089155"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_7R!H->C", + kinetics = ArrheniusBM(A=(4.02496e-06,'m^3/(mol*s)'), n=3.23501, w0=(327,'kJ/mol'), E0=(44.6302,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl -Total Standard Deviation in ln(k): 3.0812612303089155""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl -Total Standard Deviation in ln(k): 3.0812612303089155 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 250, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(116.243,'m^3/(mol*s)'), n=1.04438, w0=(299500,'J/mol'), E0=(61427.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0777946218744535, var=4.991848883757391, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl - Total Standard Deviation in ln(k): 4.6745323732290975"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(2.97135e-06,'m^3/(mol*s)'), n=3.55842, w0=(327,'kJ/mol'), E0=(59.4815,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 4.6745323732290975""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 4.6745323732290975 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 251, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C", - kinetics = ArrheniusBM(A=(72.8353,'m^3/(mol*s)'), n=1.22977, w0=(299500,'J/mol'), E0=(60676.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08338956629706909, var=1.3476248744469534, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C - Total Standard Deviation in ln(k): 2.536763269535293"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F", + kinetics = ArrheniusBM(A=(9.49751,'m^3/(mol*s)'), n=1.33696, w0=(327,'kJ/mol'), E0=(73.6142,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1663953036825486, var=4.840290997816313, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F',), comment="""BM rule fitted to 16 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F + Total Standard Deviation in ln(k): 4.82862840563614"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C -Total Standard Deviation in ln(k): 2.536763269535293""", + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F +Total Standard Deviation in ln(k): 4.82862840563614""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C -Total Standard Deviation in ln(k): 2.536763269535293 +BM rule fitted to 16 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F +Total Standard Deviation in ln(k): 4.82862840563614 """, ) entry( index = 252, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C", - kinetics = ArrheniusBM(A=(8.87507,'m^3/(mol*s)'), n=1.16946, w0=(299500,'J/mol'), E0=(62411.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0005014666844774744, var=0.891994937425714, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C - Total Standard Deviation in ln(k): 1.89464170548072"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl", + kinetics = ArrheniusBM(A=(1689.71,'m^3/(mol*s)'), n=0.804851, w0=(327,'kJ/mol'), E0=(72.9536,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.008621768634224227, var=9.42893146868963, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl + Total Standard Deviation in ln(k): 6.177515573124972"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C -Total Standard Deviation in ln(k): 1.89464170548072""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl +Total Standard Deviation in ln(k): 6.177515573124972""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C -Total Standard Deviation in ln(k): 1.89464170548072 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl +Total Standard Deviation in ln(k): 6.177515573124972 """, ) entry( index = 253, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_1BrClFO-u0", - kinetics = ArrheniusBM(A=(8.86035e-05,'m^3/(mol*s)'), n=3.31017, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_1BrClFO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_1BrClFO-u0 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R", + kinetics = ArrheniusBM(A=(432671,'m^3/(mol*s)'), n=0.0218824, w0=(327,'kJ/mol'), E0=(78.5741,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11001041652158022, var=9.787896882944041, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R + Total Standard Deviation in ln(k): 6.548345006049886"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_1BrClFO-u0 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 6.548345006049886""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_1BrClFO-u0 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 6.548345006049886 """, ) entry( index = 254, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_N-1BrClFO-u0", - kinetics = ArrheniusBM(A=(6.08473,'m^3/(mol*s)'), n=1.89139, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_N-1BrClFO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_N-1BrClFO-u0 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(7.61987e+06,'m^3/(mol*s)'), n=-0.27797, w0=(327,'kJ/mol'), E0=(79.9833,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.26314046949734043, var=29.76193812430002, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.597889565216812"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_N-1BrClFO-u0 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.597889565216812""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_N-1BrClFO-u0 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.597889565216812 """, ) entry( index = 255, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(1219.29,'m^3/(mol*s)'), n=1.09228, w0=(272000,'J/mol'), E0=(21277.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1913114745269135, var=0.5675406765016174, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R - Total Standard Deviation in ln(k): 4.503518007673117"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_7R!H->F", + kinetics = ArrheniusBM(A=(0.0013649,'m^3/(mol*s)'), n=2.67622, w0=(327,'kJ/mol'), E0=(47.2083,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_7R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_7R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.503518007673117""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_7R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.503518007673117 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_7R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 256, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_4R!H->Cl", - kinetics = ArrheniusBM(A=(0.0597365,'m^3/(mol*s)'), n=2.3895, w0=(272000,'J/mol'), E0=(29395.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_4R!H->Cl + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_N-7R!H->F", + kinetics = ArrheniusBM(A=(0.110345,'m^3/(mol*s)'), n=1.80649, w0=(327,'kJ/mol'), E0=(66.9561,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_N-7R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_N-7R!H->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_4R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_N-7R!H->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_4R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_N-7R!H->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 257, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(1.3625e-06,'m^3/(mol*s)'), n=3.69896, w0=(272000,'J/mol'), E0=(10235.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6066750992718065, var=8.593307038198269, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl - Total Standard Deviation in ln(k): 7.401058457119929"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Sp-7R!H-1C", + kinetics = ArrheniusBM(A=(5.8589e-05,'m^3/(mol*s)'), n=2.29206, w0=(327,'kJ/mol'), E0=(40.7264,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Sp-7R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Sp-7R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl -Total Standard Deviation in ln(k): 7.401058457119929""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Sp-7R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl -Total Standard Deviation in ln(k): 7.401058457119929 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Sp-7R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 258, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R", - kinetics = ArrheniusBM(A=(0.351516,'m^3/(mol*s)'), n=2.39226, w0=(272000,'J/mol'), E0=(23076,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.023041261703404602, var=2.1401451567308634, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R - Total Standard Deviation in ln(k): 2.990666666404452"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_N-Sp-7R!H-1C", + kinetics = ArrheniusBM(A=(2.37346e-06,'m^3/(mol*s)'), n=3.69132, w0=(327,'kJ/mol'), E0=(62.068,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_N-Sp-7R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_N-Sp-7R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R -Total Standard Deviation in ln(k): 2.990666666404452""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_N-Sp-7R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R -Total Standard Deviation in ln(k): 2.990666666404452 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_N-Sp-7R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 259, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_7R!H->C", - kinetics = ArrheniusBM(A=(64.768,'m^3/(mol*s)'), n=1.81809, w0=(377500,'J/mol'), E0=(59372.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl", + kinetics = ArrheniusBM(A=(0.000113396,'m^3/(mol*s)'), n=2.69629, w0=(327,'kJ/mol'), E0=(64.0077,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3551262118744188, var=2.9438038486887055, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl + Total Standard Deviation in ln(k): 4.3319045036750925"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl +Total Standard Deviation in ln(k): 4.3319045036750925""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl +Total Standard Deviation in ln(k): 4.3319045036750925 """, ) entry( index = 260, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(620936,'m^3/(mol*s)'), n=0.62293, w0=(377500,'J/mol'), E0=(54425.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0005192183537101806, var=3.0794519637078803, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C - Total Standard Deviation in ln(k): 3.519287324884224"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.0323412,'m^3/(mol*s)'), n=2.02154, w0=(327,'kJ/mol'), E0=(68.8531,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.06480524689450456, var=5.673055003193311, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R + Total Standard Deviation in ln(k): 4.937740511994033"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 3.519287324884224""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 4.937740511994033""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 3.519287324884224 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 4.937740511994033 """, ) entry( index = 261, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F_Ext-4C-R", - kinetics = ArrheniusBM(A=(65.426,'m^3/(mol*s)'), n=1.83086, w0=(377500,'J/mol'), E0=(62155.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F_Ext-4C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R", + kinetics = ArrheniusBM(A=(8.69384,'m^3/(mol*s)'), n=1.2223, w0=(327,'kJ/mol'), E0=(75.5558,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05866349367239268, var=10.4485014218227, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R + Total Standard Deviation in ln(k): 6.627529801190854"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R +Total Standard Deviation in ln(k): 6.627529801190854""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_5R!H->F_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R +Total Standard Deviation in ln(k): 6.627529801190854 """, ) entry( index = 262, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O", - kinetics = ArrheniusBM(A=(0.0378161,'m^3/(mol*s)'), n=2.74125, w0=(377500,'J/mol'), E0=(41846.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.023680740226199763, var=0.19008211131011138, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O - Total Standard Deviation in ln(k): 0.9335319102518352"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_8R!H->F", + kinetics = ArrheniusBM(A=(8.17278e-07,'m^3/(mol*s)'), n=3.58113, w0=(327,'kJ/mol'), E0=(65.6713,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_8R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_8R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O -Total Standard Deviation in ln(k): 0.9335319102518352""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_8R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O -Total Standard Deviation in ln(k): 0.9335319102518352 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_8R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 263, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O", - kinetics = ArrheniusBM(A=(2.61617e-05,'m^3/(mol*s)'), n=3.67953, w0=(377500,'J/mol'), E0=(49632.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.02377539428597138, var=0.873311909685643, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O',), comment="""BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O - Total Standard Deviation in ln(k): 1.9331853339617282"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F", + kinetics = ArrheniusBM(A=(1.16993,'m^3/(mol*s)'), n=1.2991, w0=(327,'kJ/mol'), E0=(69.3607,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0029930070290520253, var=26.24237548084292, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F + Total Standard Deviation in ln(k): 10.277239151233395"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O -Total Standard Deviation in ln(k): 1.9331853339617282""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F +Total Standard Deviation in ln(k): 10.277239151233395""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O -Total Standard Deviation in ln(k): 1.9331853339617282 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F +Total Standard Deviation in ln(k): 10.277239151233395 """, ) entry( index = 264, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C", - kinetics = ArrheniusBM(A=(14.8684,'m^3/(mol*s)'), n=1.9007, w0=(377500,'J/mol'), E0=(71831,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.908204622138397e-05, var=0.004456003875672238, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C - Total Standard Deviation in ln(k): 0.13397114162889823"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F_Ext-6CO-R", + kinetics = ArrheniusBM(A=(0.00017113,'m^3/(mol*s)'), n=2.22654, w0=(327,'kJ/mol'), E0=(65.5044,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F_Ext-6CO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F_Ext-6CO-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C -Total Standard Deviation in ln(k): 0.13397114162889823""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F_Ext-6CO-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C -Total Standard Deviation in ln(k): 0.13397114162889823 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F_Ext-6CO-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 265, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(524.975,'m^3/(mol*s)'), n=1.47174, w0=(377500,'J/mol'), E0=(60323.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.003149700317788727, var=0.29128720082488474, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C - Total Standard Deviation in ln(k): 1.089889976746263"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(4.07553e-07,'m^3/(mol*s)'), n=3.64601, w0=(327,'kJ/mol'), E0=(57.6983,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C -Total Standard Deviation in ln(k): 1.089889976746263""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C -Total Standard Deviation in ln(k): 1.089889976746263 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 266, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C", - kinetics = ArrheniusBM(A=(1.44504e-13,'m^3/(mol*s)'), n=6.19832, w0=(377500,'J/mol'), E0=(8946.89,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07018555899382649, var=2.314011270609315, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C - Total Standard Deviation in ln(k): 3.2259234742034044"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C", + kinetics = ArrheniusBM(A=(2.85672e-07,'m^3/(mol*s)'), n=3.4484, w0=(327,'kJ/mol'), E0=(61.0469,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6407190611527247, var=3.5033995001941394, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C + Total Standard Deviation in ln(k): 5.362183762047712"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C -Total Standard Deviation in ln(k): 3.2259234742034044""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C +Total Standard Deviation in ln(k): 5.362183762047712""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C -Total Standard Deviation in ln(k): 3.2259234742034044 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C +Total Standard Deviation in ln(k): 5.362183762047712 """, ) entry( index = 267, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_N-5CFO->C", - kinetics = ArrheniusBM(A=(43.7292,'m^3/(mol*s)'), n=1.85998, w0=(377500,'J/mol'), E0=(56644.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_N-5CFO->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_N-5CFO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R", + kinetics = ArrheniusBM(A=(3.8202e-09,'m^3/(mol*s)'), n=4.0436, w0=(327,'kJ/mol'), E0=(55.0246,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6953685382864305, var=2.1884234896610373, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R + Total Standard Deviation in ln(k): 4.712826102039405"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_N-5CFO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R +Total Standard Deviation in ln(k): 4.712826102039405""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_N-5CFO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R +Total Standard Deviation in ln(k): 4.712826102039405 """, ) entry( index = 268, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_5CFO->C", - kinetics = ArrheniusBM(A=(45.5028,'m^3/(mol*s)'), n=1.93983, w0=(377500,'J/mol'), E0=(59994.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_5CFO->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_5CFO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl", + kinetics = ArrheniusBM(A=(9.61229e-09,'m^3/(mol*s)'), n=3.76774, w0=(327,'kJ/mol'), E0=(53.5181,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6560985622455391, var=2.3560865457481412, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl + Total Standard Deviation in ln(k): 4.725666780577516"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_5CFO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl +Total Standard Deviation in ln(k): 4.725666780577516""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_5CFO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl +Total Standard Deviation in ln(k): 4.725666780577516 """, ) entry( index = 269, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_N-5CFO->C", - kinetics = ArrheniusBM(A=(68.8575,'m^3/(mol*s)'), n=1.80771, w0=(377500,'J/mol'), E0=(62251.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_N-5CFO->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_N-5CFO->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl_Ext-6C-R", + kinetics = ArrheniusBM(A=(4.64511e-10,'m^3/(mol*s)'), n=4.2575, w0=(327,'kJ/mol'), E0=(61.8108,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl_Ext-6C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl_Ext-6C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_N-5CFO->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl_Ext-6C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_N-Sp-5CFO-1C_N-5CFO->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl_Ext-6C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 270, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R", - kinetics = ArrheniusBM(A=(1.49482e-13,'m^3/(mol*s)'), n=6.20421, w0=(377500,'J/mol'), E0=(16272.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.008244183909516404, var=11.52065940282592, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R - Total Standard Deviation in ln(k): 6.825205250517261"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl", + kinetics = ArrheniusBM(A=(3.19529e-08,'m^3/(mol*s)'), n=3.94036, w0=(327,'kJ/mol'), E0=(59.9165,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7050469983542766, var=0.7706094078551056, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl + Total Standard Deviation in ln(k): 3.5313187525085117"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R -Total Standard Deviation in ln(k): 6.825205250517261""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl +Total Standard Deviation in ln(k): 3.5313187525085117""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R -Total Standard Deviation in ln(k): 6.825205250517261 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl +Total Standard Deviation in ln(k): 3.5313187525085117 """, ) entry( index = 271, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R", - kinetics = ArrheniusBM(A=(34.7298,'m^3/(mol*s)'), n=1.98737, w0=(377500,'J/mol'), E0=(59053.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl_Ext-6C-R", + kinetics = ArrheniusBM(A=(1.81644e-08,'m^3/(mol*s)'), n=4.14193, w0=(327,'kJ/mol'), E0=(64.777,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl_Ext-6C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl_Ext-6C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl_Ext-6C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl_Ext-6C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 272, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R", - kinetics = ArrheniusBM(A=(8767.63,'m^3/(mol*s)'), n=1.18687, w0=(377500,'J/mol'), E0=(63346.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.8496842976118266, var=2.198267000793379, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R - Total Standard Deviation in ln(k): 5.107216434720141"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C", + kinetics = ArrheniusBM(A=(2.86786e-05,'m^3/(mol*s)'), n=2.68616, w0=(327,'kJ/mol'), E0=(51.0185,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 5.107216434720141""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 5.107216434720141 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 273, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(318.428,'m^3/(mol*s)'), n=1.54984, w0=(377500,'J/mol'), E0=(57380.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.011733064123095561, var=1.4148880597504876, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C',), comment="""BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C - Total Standard Deviation in ln(k): 2.4140937358243337"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R", + kinetics = ArrheniusBM(A=(339.013,'m^3/(mol*s)'), n=0.91188, w0=(327,'kJ/mol'), E0=(71.5199,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03754168625935206, var=42.74003680138772, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R + Total Standard Deviation in ln(k): 13.200454754907495"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 2.4140937358243337""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 13.200454754907495""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 2.4140937358243337 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 13.200454754907495 """, ) entry( index = 274, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.00796311,'m^3/(mol*s)'), n=2.96059, w0=(377500,'J/mol'), E0=(56085.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10929920813184171, var=0.5562842067702486, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C - Total Standard Deviation in ln(k): 1.7698420108438244"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00021109,'m^3/(mol*s)'), n=3.01699, w0=(327,'kJ/mol'), E0=(54.6981,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 1.7698420108438244""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 1.7698420108438244 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 275, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br_Ext-1C-R", - kinetics = ArrheniusBM(A=(71.139,'m^3/(mol*s)'), n=1.83301, w0=(377500,'J/mol'), E0=(73695.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br_Ext-1C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(6.08063e-07,'m^3/(mol*s)'), n=3.70882, w0=(327,'kJ/mol'), E0=(60.3645,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4092327372539239, var=5.003615279472892, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl',), comment="""BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl + Total Standard Deviation in ln(k): 5.512567204983788"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 5.512567204983788""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_4BrF->Br_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 5.512567204983788 """, ) entry( index = 276, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R", - kinetics = ArrheniusBM(A=(11.7668,'m^3/(mol*s)'), n=1.99796, w0=(377500,'J/mol'), E0=(64561,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0003466035739259883, var=0.22277634877564198, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R - Total Standard Deviation in ln(k): 0.9470895710421666"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi", + kinetics = ArrheniusBM(A=(5.17708e-07,'m^3/(mol*s)'), n=3.68025, w0=(327,'kJ/mol'), E0=(59.9463,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.39876681134245934, var=4.9224015321516745, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi',), comment="""BM rule fitted to 18 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi + Total Standard Deviation in ln(k): 5.449729299197225"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R -Total Standard Deviation in ln(k): 0.9470895710421666""", + shortDesc = """BM rule fitted to 18 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 5.449729299197225""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R -Total Standard Deviation in ln(k): 0.9470895710421666 +BM rule fitted to 18 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 5.449729299197225 """, ) entry( index = 277, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C", - kinetics = ArrheniusBM(A=(84.0213,'m^3/(mol*s)'), n=1.80109, w0=(377500,'J/mol'), E0=(61440.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0012592436659483893, var=0.3541022035015281, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C - Total Standard Deviation in ln(k): 1.196111353749668"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(2.13448e-07,'m^3/(mol*s)'), n=3.67614, w0=(327,'kJ/mol'), E0=(55.7962,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.41156722767597165, var=6.630689006487045, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 6.196306251716257"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C -Total Standard Deviation in ln(k): 1.196111353749668""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 6.196306251716257""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C -Total Standard Deviation in ln(k): 1.196111353749668 +BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 6.196306251716257 """, ) entry( index = 278, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C", - kinetics = ArrheniusBM(A=(100.122,'m^3/(mol*s)'), n=1.85066, w0=(377500,'J/mol'), E0=(60272.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00031043362799039134, var=4.024393182409867, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C - Total Standard Deviation in ln(k): 4.022457023872945"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_Ext-5BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(1.68025e-07,'m^3/(mol*s)'), n=3.31968, w0=(327,'kJ/mol'), E0=(65.4921,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_Ext-5BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_Ext-5BrCFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C -Total Standard Deviation in ln(k): 4.022457023872945""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_Ext-5BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C -Total Standard Deviation in ln(k): 4.022457023872945 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_Ext-5BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 279, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F", - kinetics = ArrheniusBM(A=(0.000241839,'m^3/(mol*s)'), n=2.71215, w0=(377500,'J/mol'), E0=(46191.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O", + kinetics = ArrheniusBM(A=(1.83193e-06,'m^3/(mol*s)'), n=3.64737, w0=(327,'kJ/mol'), E0=(62.5908,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4373659392636773, var=1.1194708618345255, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O + Total Standard Deviation in ln(k): 3.2200203473559563"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O +Total Standard Deviation in ln(k): 3.2200203473559563""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O +Total Standard Deviation in ln(k): 3.2200203473559563 """, ) entry( index = 280, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F", - kinetics = ArrheniusBM(A=(1.08171e-08,'m^3/(mol*s)'), n=4.02663, w0=(377500,'J/mol'), E0=(59950,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1347507805078687, var=3.1469027492292554, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F - Total Standard Deviation in ln(k): 3.894871933916145"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_6R!H->C", + kinetics = ArrheniusBM(A=(6.13084e-08,'m^3/(mol*s)'), n=4.04025, w0=(327,'kJ/mol'), E0=(60.6277,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F -Total Standard Deviation in ln(k): 3.894871933916145""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F -Total Standard Deviation in ln(k): 3.894871933916145 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 281, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(0.371209,'m^3/(mol*s)'), n=1.87014, w0=(377500,'J/mol'), E0=(74840,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.046645032474836014, var=0.9675748276974954, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R - Total Standard Deviation in ln(k): 2.089163880932612"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_N-6R!H->C", + kinetics = ArrheniusBM(A=(2.36729e-05,'m^3/(mol*s)'), n=3.35879, w0=(327,'kJ/mol'), E0=(63.6553,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R -Total Standard Deviation in ln(k): 2.089163880932612""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R -Total Standard Deviation in ln(k): 2.089163880932612 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 282, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F", - kinetics = ArrheniusBM(A=(0.00173745,'m^3/(mol*s)'), n=2.69634, w0=(377500,'J/mol'), E0=(63809.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00016159748633279227, var=0.3338780567189362, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F - Total Standard Deviation in ln(k): 1.158785696695627"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O", + kinetics = ArrheniusBM(A=(5.97744e-06,'m^3/(mol*s)'), n=3.25135, w0=(327,'kJ/mol'), E0=(57.3044,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3253068137668299, var=7.203547581859649, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O + Total Standard Deviation in ln(k): 6.197947567985292"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F -Total Standard Deviation in ln(k): 1.158785696695627""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O +Total Standard Deviation in ln(k): 6.197947567985292""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F -Total Standard Deviation in ln(k): 1.158785696695627 +BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O +Total Standard Deviation in ln(k): 6.197947567985292 """, ) entry( index = 283, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F", - kinetics = ArrheniusBM(A=(0.00330492,'m^3/(mol*s)'), n=2.62035, w0=(377500,'J/mol'), E0=(69385.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0010444592997049295, var=2.28109926366191, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F - Total Standard Deviation in ln(k): 3.0304374945678423"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F", + kinetics = ArrheniusBM(A=(1.26475e-05,'m^3/(mol*s)'), n=3.19208, w0=(327,'kJ/mol'), E0=(56.7921,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.27000268144675865, var=6.832513097118184, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F + Total Standard Deviation in ln(k): 5.91859101162738"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F -Total Standard Deviation in ln(k): 3.0304374945678423""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F +Total Standard Deviation in ln(k): 5.91859101162738""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F -Total Standard Deviation in ln(k): 3.0304374945678423 +BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F +Total Standard Deviation in ln(k): 5.91859101162738 """, ) entry( index = 284, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.00550838,'m^3/(mol*s)'), n=2.44854, w0=(377500,'J/mol'), E0=(59231,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0041865438883804725, var=0.1617016605554352, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C - Total Standard Deviation in ln(k): 0.8166659306943025"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.46874e-05,'m^3/(mol*s)'), n=2.98067, w0=(327,'kJ/mol'), E0=(56.8714,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.19141530621034533, var=8.236154071246672, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R + Total Standard Deviation in ln(k): 6.2342721258254805"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 0.8166659306943025""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R +Total Standard Deviation in ln(k): 6.2342721258254805""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 0.8166659306943025 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R +Total Standard Deviation in ln(k): 6.2342721258254805 """, ) entry( index = 285, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.00111823,'m^3/(mol*s)'), n=2.56187, w0=(377500,'J/mol'), E0=(58876.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000327626,'m^3/(mol*s)'), n=3.00816, w0=(327,'kJ/mol'), E0=(57.3529,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.005821990480834724, var=4.3707258080189275, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 4.205783581310472"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 4.205783581310472""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 4.205783581310472 """, ) entry( index = 286, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl", - kinetics = ArrheniusBM(A=(5.35812e-06,'m^3/(mol*s)'), n=3.32429, w0=(377500,'J/mol'), E0=(58307,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.018157015485602404, var=1.0586975266186027, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl - Total Standard Deviation in ln(k): 2.1083532718078715"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_7R!H->Br", + kinetics = ArrheniusBM(A=(4.48911e-05,'m^3/(mol*s)'), n=3.19144, w0=(327,'kJ/mol'), E0=(57.6119,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_7R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_7R!H->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl -Total Standard Deviation in ln(k): 2.1083532718078715""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_7R!H->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl -Total Standard Deviation in ln(k): 2.1083532718078715 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_7R!H->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 287, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(1.64357e-06,'m^3/(mol*s)'), n=3.57624, w0=(377500,'J/mol'), E0=(58582.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04640008445522524, var=1.0836002758701861, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl - Total Standard Deviation in ln(k): 2.2034346125080644"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->Br", + kinetics = ArrheniusBM(A=(0.000113941,'m^3/(mol*s)'), n=3.20363, w0=(327,'kJ/mol'), E0=(53.8029,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl -Total Standard Deviation in ln(k): 2.2034346125080644""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl -Total Standard Deviation in ln(k): 2.2034346125080644 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 288, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.0010759,'m^3/(mol*s)'), n=2.77566, w0=(377500,'J/mol'), E0=(65989.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.009177287293078696, var=0.028438358688296892, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R - Total Standard Deviation in ln(k): 0.361130549982178"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_7R!H->Br", + kinetics = ArrheniusBM(A=(5.12823e-06,'m^3/(mol*s)'), n=3.42232, w0=(327,'kJ/mol'), E0=(65.1727,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_7R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_7R!H->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R -Total Standard Deviation in ln(k): 0.361130549982178""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_7R!H->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R -Total Standard Deviation in ln(k): 0.361130549982178 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_7R!H->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 289, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.0322278,'m^3/(mol*s)'), n=2.36183, w0=(377500,'J/mol'), E0=(60197.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.039402674941999734, var=0.6369004936865642, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R - Total Standard Deviation in ln(k): 1.6989014886916176"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br", + kinetics = ArrheniusBM(A=(2.63443e-05,'m^3/(mol*s)'), n=2.74238, w0=(327,'kJ/mol'), E0=(54.3984,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.28796504839758613, var=11.599364947218016, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br + Total Standard Deviation in ln(k): 7.5512250092883395"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R -Total Standard Deviation in ln(k): 1.6989014886916176""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br +Total Standard Deviation in ln(k): 7.5512250092883395""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R -Total Standard Deviation in ln(k): 1.6989014886916176 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br +Total Standard Deviation in ln(k): 7.5512250092883395 """, ) entry( index = 290, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_4CO->C", - kinetics = ArrheniusBM(A=(0.00593802,'m^3/(mol*s)'), n=2.48442, w0=(377500,'J/mol'), E0=(57607.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_4CO->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_6R!H->C", + kinetics = ArrheniusBM(A=(1.8714e-07,'m^3/(mol*s)'), n=3.7897, w0=(327,'kJ/mol'), E0=(52.2732,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_4CO->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_4CO->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 291, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_N-4CO->C", - kinetics = ArrheniusBM(A=(0.0174812,'m^3/(mol*s)'), n=2.32835, w0=(377500,'J/mol'), E0=(56215.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_N-4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_N-4CO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C", + kinetics = ArrheniusBM(A=(0.000109305,'m^3/(mol*s)'), n=2.34946, w0=(327,'kJ/mol'), E0=(54.3289,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.24333587676193436, var=0.003884290190083349, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C + Total Standard Deviation in ln(k): 0.7363399324363427"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_N-4CO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C +Total Standard Deviation in ln(k): 0.7363399324363427""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_N-4CO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C +Total Standard Deviation in ln(k): 0.7363399324363427 """, ) entry( index = 292, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C", - kinetics = ArrheniusBM(A=(0.0114951,'m^3/(mol*s)'), n=2.42703, w0=(377500,'J/mol'), E0=(62239.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0065274743355576625, var=0.9999209284489792, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C - Total Standard Deviation in ln(k): 2.021056506356637"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_7CF->C", + kinetics = ArrheniusBM(A=(0.000181891,'m^3/(mol*s)'), n=2.18883, w0=(327,'kJ/mol'), E0=(48.8442,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_7CF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_7CF->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C -Total Standard Deviation in ln(k): 2.021056506356637""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_7CF->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C -Total Standard Deviation in ln(k): 2.021056506356637 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_7CF->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 293, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_N-Sp-5R!H-4C", - kinetics = ArrheniusBM(A=(0.287756,'m^3/(mol*s)'), n=2.01677, w0=(377500,'J/mol'), E0=(90165.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_N-Sp-5R!H-4C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_N-Sp-5R!H-4C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_N-7CF->C", + kinetics = ArrheniusBM(A=(6.47964e-05,'m^3/(mol*s)'), n=2.51178, w0=(327,'kJ/mol'), E0=(59.7909,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_N-7CF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_N-7CF->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_N-Sp-5R!H-4C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_N-7CF->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_N-Sp-5R!H-4C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_N-7CF->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 294, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F", - kinetics = ArrheniusBM(A=(0.000223254,'m^3/(mol*s)'), n=3.0128, w0=(327000,'J/mol'), E0=(57292.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006282779934434974, var=1.0685907656962395, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F - Total Standard Deviation in ln(k): 2.0881339343442447"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_6R!H->C", + kinetics = ArrheniusBM(A=(4.44292e-07,'m^3/(mol*s)'), n=3.98555, w0=(327,'kJ/mol'), E0=(56.4543,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F -Total Standard Deviation in ln(k): 2.0881339343442447""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F -Total Standard Deviation in ln(k): 2.0881339343442447 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 295, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F", - kinetics = ArrheniusBM(A=(489552,'m^3/(mol*s)'), n=-0.0724467, w0=(327000,'J/mol'), E0=(80618.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16187402305147108, var=4.728345412085818, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F',), comment="""BM rule fitted to 16 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F - Total Standard Deviation in ln(k): 4.765966749840817"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_N-6R!H->C", + kinetics = ArrheniusBM(A=(5.96633e-07,'m^3/(mol*s)'), n=3.71051, w0=(327,'kJ/mol'), E0=(56.2791,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 16 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F -Total Standard Deviation in ln(k): 4.765966749840817""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 16 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F -Total Standard Deviation in ln(k): 4.765966749840817 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 296, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.00021109,'m^3/(mol*s)'), n=3.01699, w0=(327000,'J/mol'), E0=(55770.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R_Ext-1C-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_N-5CF->F", + kinetics = ArrheniusBM(A=(9.18426e-08,'m^3/(mol*s)'), n=3.49906, w0=(327,'kJ/mol'), E0=(63.3623,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_N-5CF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_N-5CF->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_N-5CF->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-1C-R_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_N-5CF->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 297, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R", - kinetics = ArrheniusBM(A=(3.53329e-08,'m^3/(mol*s)'), n=3.96109, w0=(327000,'J/mol'), E0=(54387,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05547706368830271, var=6.545884448065274, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R - Total Standard Deviation in ln(k): 5.268489492730077"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R", + kinetics = ArrheniusBM(A=(6.18612e-06,'m^3/(mol*s)'), n=3.39168, w0=(327,'kJ/mol'), E0=(58.0734,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.22389280612221907, var=0.5503650895053545, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R + Total Standard Deviation in ln(k): 2.049789434035394"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 5.268489492730077""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R +Total Standard Deviation in ln(k): 2.049789434035394""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 5.268489492730077 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R +Total Standard Deviation in ln(k): 2.049789434035394 """, ) entry( index = 298, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.000214944,'m^3/(mol*s)'), n=2.96092, w0=(327000,'J/mol'), E0=(60937.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.003695616901324604, var=0.7252351574251228, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R - Total Standard Deviation in ln(k): 1.7165326891231023"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R_Ext-5BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(6.70266e-07,'m^3/(mol*s)'), n=3.70279, w0=(327,'kJ/mol'), E0=(55.6126,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R_Ext-5BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R_Ext-5BrCFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R -Total Standard Deviation in ln(k): 1.7165326891231023""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R_Ext-5BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R -Total Standard Deviation in ln(k): 1.7165326891231023 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R_Ext-5BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 299, label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.000111183,'m^3/(mol*s)'), n=3.16652, w0=(327000,'J/mol'), E0=(75191.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=7.183951666246189e-05, var=0.016449742049071927, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C - Total Standard Deviation in ln(k): 0.25730090154310165"""), + kinetics = ArrheniusBM(A=(5.95401e-06,'m^3/(mol*s)'), n=3.69212, w0=(327,'kJ/mol'), E0=(75.5601,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3801414558597131, var=6.6119543686555735, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 6.110049089880831"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 0.25730090154310165""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 6.110049089880831""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 0.25730090154310165 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 6.110049089880831 """, ) entry( index = 300, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(9.74342e-08,'m^3/(mol*s)'), n=4.2645, w0=(327000,'J/mol'), E0=(60940.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R", + kinetics = ArrheniusBM(A=(3.5219e-07,'m^3/(mol*s)'), n=3.88087, w0=(327,'kJ/mol'), E0=(71.3039,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 301, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(1.57108e-05,'m^3/(mol*s)'), n=3.73131, w0=(327000,'J/mol'), E0=(66025.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0010167881383970705, var=8.894128256807447, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C - Total Standard Deviation in ln(k): 5.981281195803567"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.05107e-07,'m^3/(mol*s)'), n=4.2635, w0=(327,'kJ/mol'), E0=(66.5673,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 5.981281195803567""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 5.981281195803567 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 302, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(3.92682e-06,'m^3/(mol*s)'), n=3.60349, w0=(327000,'J/mol'), E0=(58382.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi", + kinetics = ArrheniusBM(A=(1.05487e-07,'m^3/(mol*s)'), n=4.21828, w0=(327,'kJ/mol'), E0=(59.9484,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.49742720173349747, var=3.4685462261495235, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi + Total Standard Deviation in ln(k): 4.983442407356837"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 4.983442407356837""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 4.983442407356837 """, ) entry( index = 303, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_6R!H->C", - kinetics = ArrheniusBM(A=(5.07841e-05,'m^3/(mol*s)'), n=2.8807, w0=(327000,'J/mol'), E0=(61037.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.19067e-07,'m^3/(mol*s)'), n=4.28135, w0=(327,'kJ/mol'), E0=(61.1284,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5120348907560373, var=7.463252313576021, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 6.763246302377868"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 6.763246302377868""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 6.763246302377868 """, ) entry( index = 304, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(0.00171439,'m^3/(mol*s)'), n=1.9068, w0=(327000,'J/mol'), E0=(59129,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_N-6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R", + kinetics = ArrheniusBM(A=(5.16237e-08,'m^3/(mol*s)'), n=4.56633, w0=(327,'kJ/mol'), E0=(63.1935,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_N-6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_N-6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 305, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C", - kinetics = ArrheniusBM(A=(0.00560159,'m^3/(mol*s)'), n=1.54256, w0=(327000,'J/mol'), E0=(66015.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0047473589637304255, var=1.5043842744682212, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C - Total Standard Deviation in ln(k): 2.470802644300532"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(4.23604e-06,'m^3/(mol*s)'), n=3.60249, w0=(327,'kJ/mol'), E0=(61.8405,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C -Total Standard Deviation in ln(k): 2.470802644300532""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C -Total Standard Deviation in ln(k): 2.470802644300532 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 306, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_N-Sp-5BrC-1C", - kinetics = ArrheniusBM(A=(7.21671e-05,'m^3/(mol*s)'), n=3.03858, w0=(327000,'J/mol'), E0=(65441.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_N-Sp-5BrC-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_N-Sp-5BrC-1C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R", + kinetics = ArrheniusBM(A=(103.348,'m^3/(mol*s)'), n=0.814439, w0=(327,'kJ/mol'), E0=(74.8686,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.31694563762874695, var=14.180392373659329, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R + Total Standard Deviation in ln(k): 8.345548990018859"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_N-Sp-5BrC-1C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 8.345548990018859""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_N-Sp-5BrC-1C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 8.345548990018859 """, ) entry( index = 307, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R", - kinetics = ArrheniusBM(A=(11.9669,'m^3/(mol*s)'), n=1.55709, w0=(327000,'J/mol'), E0=(69178.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07904268229904748, var=3.7873463133006475, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R',), comment="""BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R - Total Standard Deviation in ln(k): 4.100035809190126"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_5R!H->F", + kinetics = ArrheniusBM(A=(0.00138208,'m^3/(mol*s)'), n=2.70635, w0=(327,'kJ/mol'), E0=(59.775,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_5R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R -Total Standard Deviation in ln(k): 4.100035809190126""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_5R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R -Total Standard Deviation in ln(k): 4.100035809190126 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_5R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 308, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_5R!H->Br", - kinetics = ArrheniusBM(A=(1.43701e-06,'m^3/(mol*s)'), n=3.70864, w0=(327000,'J/mol'), E0=(56670.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_5R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_5R!H->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F", + kinetics = ArrheniusBM(A=(886.449,'m^3/(mol*s)'), n=0.447918, w0=(327,'kJ/mol'), E0=(77.7835,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2931988065691029, var=13.260045345558652, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F + Total Standard Deviation in ln(k): 8.036791927868956"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_5R!H->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F +Total Standard Deviation in ln(k): 8.036791927868956""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_5R!H->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F +Total Standard Deviation in ln(k): 8.036791927868956 """, ) entry( index = 309, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br", - kinetics = ArrheniusBM(A=(0.0013868,'m^3/(mol*s)'), n=3.03795, w0=(327000,'J/mol'), E0=(65151.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=7.395783359025404e-06, var=5.053759431991071, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br - Total Standard Deviation in ln(k): 4.506776930258356"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl", + kinetics = ArrheniusBM(A=(3.00115e-05,'m^3/(mol*s)'), n=2.67815, w0=(327,'kJ/mol'), E0=(56.2724,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.16395212079425261, var=17.63843159862718, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl + Total Standard Deviation in ln(k): 8.831453005724747"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br -Total Standard Deviation in ln(k): 4.506776930258356""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl +Total Standard Deviation in ln(k): 8.831453005724747""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br -Total Standard Deviation in ln(k): 4.506776930258356 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl +Total Standard Deviation in ln(k): 8.831453005724747 """, ) entry( index = 310, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.00288807,'m^3/(mol*s)'), n=2.45122, w0=(327000,'J/mol'), E0=(67260.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01732965311860244, var=3.442014724156741, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 25 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 3.7628601793281518"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_6R!H->C", + kinetics = ArrheniusBM(A=(5.07841e-05,'m^3/(mol*s)'), n=2.8807, w0=(327,'kJ/mol'), E0=(59.7545,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 25 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 3.7628601793281518""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 25 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 3.7628601793281518 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 311, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_N-3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.00311851,'m^3/(mol*s)'), n=2.95174, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_N-3BrCClFINOPSSi->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(0.00171439,'m^3/(mol*s)'), n=1.9068, w0=(327,'kJ/mol'), E0=(57.691,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_N-3BrCClFINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_N-3BrCClFINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->Cl_Ext-1C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 312, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi", - kinetics = ArrheniusBM(A=(4.86852e+09,'m^3/(mol*s)'), n=-0.821925, w0=(327000,'J/mol'), E0=(94589.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.14414194563316668, var=8.675179977403488, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi - Total Standard Deviation in ln(k): 6.2668439233947595"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl", + kinetics = ArrheniusBM(A=(1.03613e+07,'m^3/(mol*s)'), n=-0.777467, w0=(327,'kJ/mol'), E0=(90.0539,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.33416279119718334, var=29.51893773375132, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl + Total Standard Deviation in ln(k): 11.73159796099847"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi -Total Standard Deviation in ln(k): 6.2668439233947595""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl +Total Standard Deviation in ln(k): 11.73159796099847""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi -Total Standard Deviation in ln(k): 6.2668439233947595 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl +Total Standard Deviation in ln(k): 11.73159796099847 """, ) entry( index = 313, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_N-Sp-4C=3BrCClFINOPSSi", - kinetics = ArrheniusBM(A=(1565.77,'m^3/(mol*s)'), n=0.653508, w0=(327000,'J/mol'), E0=(57810,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_N-Sp-4C=3BrCClFINOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_N-Sp-4C=3BrCClFINOPSSi - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C", + kinetics = ArrheniusBM(A=(0.0284234,'m^3/(mol*s)'), n=1.36627, w0=(327,'kJ/mol'), E0=(67.5052,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.23832714189856924, var=2.3453459392659277, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C + Total Standard Deviation in ln(k): 3.6689679234029113"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_N-Sp-4C=3BrCClFINOPSSi -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C +Total Standard Deviation in ln(k): 3.6689679234029113""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_N-Sp-4C=3BrCClFINOPSSi -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C +Total Standard Deviation in ln(k): 3.6689679234029113 """, ) entry( index = 314, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Ext-3BrCClFINOPSSi-R", - kinetics = ArrheniusBM(A=(9.79469e-05,'m^3/(mol*s)'), n=3.46572, w0=(327000,'J/mol'), E0=(77684.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Ext-3BrCClFINOPSSi-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.0839921,'m^3/(mol*s)'), n=1.12937, w0=(327,'kJ/mol'), E0=(57.529,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Ext-3BrCClFINOPSSi-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Ext-3BrCClFINOPSSi-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 315, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_6R!H->Cl", - kinetics = ArrheniusBM(A=(1.74981,'m^3/(mol*s)'), n=2.26956, w0=(299500,'J/mol'), E0=(37672.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_6R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_6R!H->Cl + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_N-Sp-5BrC-1C", + kinetics = ArrheniusBM(A=(6.62337e-05,'m^3/(mol*s)'), n=3.0485, w0=(327,'kJ/mol'), E0=(63.7888,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_N-Sp-5BrC-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_N-Sp-5BrC-1C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_6R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_N-Sp-5BrC-1C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_6R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_N-Sp-5BrC-1C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 316, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl", - kinetics = ArrheniusBM(A=(618.116,'m^3/(mol*s)'), n=1.30893, w0=(299500,'J/mol'), E0=(36712.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.003038371646634461, var=1.3523287104698158, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl - Total Standard Deviation in ln(k): 2.3389338844578536"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(484885,'m^3/(mol*s)'), n=0.288905, w0=(326.59,'kJ/mol'), E0=(85.3367,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1459339938311444, var=6.681289516511121, Tref=1000.0, N=67, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl',), comment="""BM rule fitted to 67 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 5.5485457426255484"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl -Total Standard Deviation in ln(k): 2.3389338844578536""", + shortDesc = """BM rule fitted to 67 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 5.5485457426255484""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl -Total Standard Deviation in ln(k): 2.3389338844578536 +BM rule fitted to 67 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 5.5485457426255484 """, ) entry( index = 317, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R", - kinetics = ArrheniusBM(A=(9.81808e+06,'m^3/(mol*s)'), n=0.00915098, w0=(299500,'J/mol'), E0=(61462.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.11111470769706903, var=3.081758780500183, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R',), comment="""BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R - Total Standard Deviation in ln(k): 3.798482852196422"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1", + kinetics = ArrheniusBM(A=(90.0427,'m^3/(mol*s)'), n=1.30426, w0=(326.549,'kJ/mol'), E0=(76.3861,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.04946413762411095, var=4.765523725364202, Tref=1000.0, N=61, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1',), comment="""BM rule fitted to 61 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1 + Total Standard Deviation in ln(k): 4.50063437158314"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R -Total Standard Deviation in ln(k): 3.798482852196422""", + shortDesc = """BM rule fitted to 61 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1 +Total Standard Deviation in ln(k): 4.50063437158314""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R -Total Standard Deviation in ln(k): 3.798482852196422 +BM rule fitted to 61 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1 +Total Standard Deviation in ln(k): 4.50063437158314 """, ) entry( index = 318, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C", - kinetics = ArrheniusBM(A=(2.52746e+17,'m^3/(mol*s)'), n=-2.94374, w0=(299500,'J/mol'), E0=(75732.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2211199036338823, var=5.5143806239174955, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C - Total Standard Deviation in ln(k): 5.263240571693213"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi", + kinetics = ArrheniusBM(A=(17.2009,'m^3/(mol*s)'), n=1.49224, w0=(326.5,'kJ/mol'), E0=(74.5777,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.02574785269452865, var=4.851988688227253, Tref=1000.0, N=55, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi',), comment="""BM rule fitted to 55 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi + Total Standard Deviation in ln(k): 4.4805691945512685"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C -Total Standard Deviation in ln(k): 5.263240571693213""", + shortDesc = """BM rule fitted to 55 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 4.4805691945512685""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C -Total Standard Deviation in ln(k): 5.263240571693213 +BM rule fitted to 55 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 4.4805691945512685 """, ) entry( index = 319, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C", - kinetics = ArrheniusBM(A=(9.3956e+09,'m^3/(mol*s)'), n=-0.739273, w0=(299500,'J/mol'), E0=(63896.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6104772147164502, var=10.805992107240732, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C - Total Standard Deviation in ln(k): 8.123921494357152"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F", + kinetics = ArrheniusBM(A=(0.0437704,'m^3/(mol*s)'), n=2.32835, w0=(327,'kJ/mol'), E0=(65.6506,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07483488222036268, var=3.6299290320151987, Tref=1000.0, N=29, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F',), comment="""BM rule fitted to 29 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F + Total Standard Deviation in ln(k): 4.007523316098835"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C -Total Standard Deviation in ln(k): 8.123921494357152""", + shortDesc = """BM rule fitted to 29 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F +Total Standard Deviation in ln(k): 4.007523316098835""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C -Total Standard Deviation in ln(k): 8.123921494357152 +BM rule fitted to 29 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F +Total Standard Deviation in ln(k): 4.007523316098835 """, ) entry( index = 320, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R", - kinetics = ArrheniusBM(A=(2.92534e+14,'m^3/(mol*s)'), n=-2.3367, w0=(299500,'J/mol'), E0=(73048.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.14026699017356756, var=13.938862807549027, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R - Total Standard Deviation in ln(k): 7.837065227879554"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.173631,'m^3/(mol*s)'), n=2.13343, w0=(327,'kJ/mol'), E0=(66.5917,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.13397517068028633, var=3.794436440724575, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R',), comment="""BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R + Total Standard Deviation in ln(k): 4.241707284256231"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R -Total Standard Deviation in ln(k): 7.837065227879554""", + shortDesc = """BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R +Total Standard Deviation in ln(k): 4.241707284256231""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R -Total Standard Deviation in ln(k): 7.837065227879554 +BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R +Total Standard Deviation in ln(k): 4.241707284256231 """, ) entry( index = 321, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_Ext-5C-R", - kinetics = ArrheniusBM(A=(71.082,'m^3/(mol*s)'), n=1.78047, w0=(299500,'J/mol'), E0=(70716,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_Ext-5C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(0.0058422,'m^3/(mol*s)'), n=2.62731, w0=(327,'kJ/mol'), E0=(59.9691,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1214629614343445, var=2.7549260493723766, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl',), comment="""BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl + Total Standard Deviation in ln(k): 3.6326365682139006"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_Ext-5C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl +Total Standard Deviation in ln(k): 3.6326365682139006""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_Ext-5C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl +Total Standard Deviation in ln(k): 3.6326365682139006 """, ) entry( index = 322, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_3O-u1", - kinetics = ArrheniusBM(A=(1.67749,'m^3/(mol*s)'), n=2.41807, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(1.0537e-05,'m^3/(mol*s)'), n=3.48098, w0=(327,'kJ/mol'), E0=(53.7822,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.051704143459487956, var=1.5991884456339824, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 2.665078297489345"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 2.665078297489345""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 2.665078297489345 """, ) entry( index = 323, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_N-3O-u1", - kinetics = ArrheniusBM(A=(40.6724,'m^3/(mol*s)'), n=1.5243, w0=(299500,'J/mol'), E0=(50479.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_N-3O-u1 + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->Br", + kinetics = ArrheniusBM(A=(9.20334e-05,'m^3/(mol*s)'), n=3.18628, w0=(327,'kJ/mol'), E0=(57.6279,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_N-3O-u1 + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_N-3O-u1 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 324, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1", - kinetics = ArrheniusBM(A=(0.00212116,'m^3/(mol*s)'), n=2.9814, w0=(299500,'J/mol'), E0=(10321.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07687478480206693, var=0.775349125305861, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1 - Total Standard Deviation in ln(k): 1.95840036768154"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br", + kinetics = ArrheniusBM(A=(2.24329e-06,'m^3/(mol*s)'), n=3.67659, w0=(327,'kJ/mol'), E0=(51.8348,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.07577241556703265, var=1.8324587267190775, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br + Total Standard Deviation in ln(k): 2.904159534012147"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1 -Total Standard Deviation in ln(k): 1.95840036768154""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br +Total Standard Deviation in ln(k): 2.904159534012147""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1 -Total Standard Deviation in ln(k): 1.95840036768154 +BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br +Total Standard Deviation in ln(k): 2.904159534012147 """, ) entry( index = 325, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1", - kinetics = ArrheniusBM(A=(6769.81,'m^3/(mol*s)'), n=0.887292, w0=(299500,'J/mol'), E0=(63390.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.003778940356615353, var=2.6589120191492643, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1 - Total Standard Deviation in ln(k): 3.278450057002987"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C", + kinetics = ArrheniusBM(A=(22.4051,'m^3/(mol*s)'), n=1.40381, w0=(327,'kJ/mol'), E0=(63.4913,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04892586636372716, var=17.314438203026047, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C + Total Standard Deviation in ln(k): 8.46475656062923"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1 -Total Standard Deviation in ln(k): 3.278450057002987""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C +Total Standard Deviation in ln(k): 8.46475656062923""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1 -Total Standard Deviation in ln(k): 3.278450057002987 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C +Total Standard Deviation in ln(k): 8.46475656062923 """, ) entry( index = 326, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.13444,'m^3/(mol*s)'), n=2.35273, w0=(299500,'J/mol'), E0=(46537.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1_Ext-1C-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_7R!H->C", + kinetics = ArrheniusBM(A=(6.69523e-06,'m^3/(mol*s)'), n=3.1208, w0=(327,'kJ/mol'), E0=(49.7125,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 327, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1_Ext-1C-R", - kinetics = ArrheniusBM(A=(50.2678,'m^3/(mol*s)'), n=1.51875, w0=(299500,'J/mol'), E0=(67395.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1_Ext-1C-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(9.80672e-05,'m^3/(mol*s)'), n=3.09159, w0=(327,'kJ/mol'), E0=(45.7667,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 328, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(6.96517e+08,'m^3/(mol*s)'), n=-0.35908, w0=(299500,'J/mol'), E0=(63002.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1668904046578665, var=1.3203205406318375, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 2.7228675114938508"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C", + kinetics = ArrheniusBM(A=(6.60787e-08,'m^3/(mol*s)'), n=4.20431, w0=(327,'kJ/mol'), E0=(50.0769,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.10426054408096201, var=0.7841914305754356, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C + Total Standard Deviation in ln(k): 2.0372459694055873"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 2.7228675114938508""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C +Total Standard Deviation in ln(k): 2.0372459694055873""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 2.7228675114938508 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C +Total Standard Deviation in ln(k): 2.0372459694055873 """, ) entry( index = 329, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(2.95329e+14,'m^3/(mol*s)'), n=-2.33311, w0=(299500,'J/mol'), E0=(79385.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0984661244457889, var=18.061639955065257, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 8.767323556621033"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(4.07354e-08,'m^3/(mol*s)'), n=4.25023, w0=(327,'kJ/mol'), E0=(49.3377,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.07129860478036713, var=0.9002192678815326, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R + Total Standard Deviation in ln(k): 2.0812325697440563"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 8.767323556621033""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 2.0812325697440563""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 8.767323556621033 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 2.0812325697440563 """, ) entry( index = 330, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_3O-u1", - kinetics = ArrheniusBM(A=(0.316045,'m^3/(mol*s)'), n=2.33519, w0=(299500,'J/mol'), E0=(38132.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl", + kinetics = ArrheniusBM(A=(1.92308e-06,'m^3/(mol*s)'), n=3.76581, w0=(327,'kJ/mol'), E0=(55.0728,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.006645744005414854, var=0.9081207715002358, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl + Total Standard Deviation in ln(k): 1.9271175768285327"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl +Total Standard Deviation in ln(k): 1.9271175768285327""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl +Total Standard Deviation in ln(k): 1.9271175768285327 """, ) entry( index = 331, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_N-3O-u1", - kinetics = ArrheniusBM(A=(0.0284258,'m^3/(mol*s)'), n=2.56818, w0=(299500,'J/mol'), E0=(46869,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_N-3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.16099e-06,'m^3/(mol*s)'), n=3.83799, w0=(327,'kJ/mol'), E0=(56.2457,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03390666736334659, var=1.3682738794552087, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R + Total Standard Deviation in ln(k): 2.430196198022822"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 2.430196198022822""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 2.430196198022822 """, ) entry( index = 332, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_3O-u1", - kinetics = ArrheniusBM(A=(0.0415779,'m^3/(mol*s)'), n=2.65327, w0=(299500,'J/mol'), E0=(45024.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_3O-u1 + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(0.00016077,'m^3/(mol*s)'), n=3.1849, w0=(327,'kJ/mol'), E0=(67.0167,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_3O-u1 + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_3O-u1 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 333, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_N-3O-u1", - kinetics = ArrheniusBM(A=(0.00435304,'m^3/(mol*s)'), n=2.58838, w0=(299500,'J/mol'), E0=(46985.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_N-3O-u1 + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_8R!H->C", + kinetics = ArrheniusBM(A=(0.0001693,'m^3/(mol*s)'), n=3.21727, w0=(327,'kJ/mol'), E0=(58.7533,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_N-3O-u1 + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_N-3O-u1 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 334, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(13899.3,'m^3/(mol*s)'), n=0.768725, w0=(316125,'J/mol'), E0=(60581.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07470821060213943, var=13.065911389966415, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl',), comment="""BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl - Total Standard Deviation in ln(k): 7.434184830241345"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(0.000306394,'m^3/(mol*s)'), n=3.18453, w0=(327,'kJ/mol'), E0=(60.5486,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl -Total Standard Deviation in ln(k): 7.434184830241345""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl -Total Standard Deviation in ln(k): 7.434184830241345 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 335, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(7.2595e-08,'m^3/(mol*s)'), n=4.13373, w0=(327000,'J/mol'), E0=(54792.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05809522364590576, var=2.98500081390869, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl',), comment="""BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl - Total Standard Deviation in ln(k): 3.6095797448911116"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_N-7R!H->Cl", + kinetics = ArrheniusBM(A=(0.000250735,'m^3/(mol*s)'), n=3.18369, w0=(327,'kJ/mol'), E0=(53.7024,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_N-7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_N-7R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 3.6095797448911116""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_N-7R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 3.6095797448911116 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_N-7R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 336, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.00963475,'m^3/(mol*s)'), n=2.576, w0=(327000,'J/mol'), E0=(67940.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.010475052241760001, var=1.4079108247177574, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C',), comment="""BM rule fitted to 13 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 2.4050460148448516"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl", + kinetics = ArrheniusBM(A=(0.00116047,'m^3/(mol*s)'), n=2.87695, w0=(327,'kJ/mol'), E0=(56.0073,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.28587153058236664, var=0.10638298856496625, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl + Total Standard Deviation in ln(k): 1.3721426925973033"""), rank = 11, - shortDesc = """BM rule fitted to 13 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 2.4050460148448516""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl +Total Standard Deviation in ln(k): 1.3721426925973033""", longDesc = """ -BM rule fitted to 13 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 2.4050460148448516 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl +Total Standard Deviation in ln(k): 1.3721426925973033 """, ) entry( index = 337, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(3.78434e+17,'m^3/(mol*s)'), n=-2.97996, w0=(320786,'J/mol'), E0=(103502,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2205723362936119, var=9.383771329527304, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 6.6952951765202"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_7R!H->C", + kinetics = ArrheniusBM(A=(0.000570337,'m^3/(mol*s)'), n=2.91943, w0=(327,'kJ/mol'), E0=(51.1905,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 6.6952951765202""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 6.6952951765202 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 338, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C", - kinetics = ArrheniusBM(A=(0.0111464,'m^3/(mol*s)'), n=2.7136, w0=(327000,'J/mol'), E0=(23557.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(0.00164798,'m^3/(mol*s)'), n=2.87921, w0=(327,'kJ/mol'), E0=(60.3788,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 339, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(0.0343304,'m^3/(mol*s)'), n=2.71102, w0=(327000,'J/mol'), E0=(39616.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl", + kinetics = ArrheniusBM(A=(0.00292119,'m^3/(mol*s)'), n=2.47866, w0=(327,'kJ/mol'), E0=(58.1591,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2822321397191193, var=11.707986016907288, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl + Total Standard Deviation in ln(k): 7.568714848183587"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl +Total Standard Deviation in ln(k): 7.568714848183587""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl +Total Standard Deviation in ln(k): 7.568714848183587 """, ) entry( index = 340, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(689018,'m^3/(mol*s)'), n=0.0162562, w0=(299500,'J/mol'), E0=(66999,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.19563393898648063, var=6.602091346774926, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R - Total Standard Deviation in ln(k): 5.64261614412096"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.000302452,'m^3/(mol*s)'), n=2.94956, w0=(327,'kJ/mol'), E0=(55.5206,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2809829152551233, var=0.8898153742801957, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C + Total Standard Deviation in ln(k): 2.5970543373697628"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R -Total Standard Deviation in ln(k): 5.64261614412096""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C +Total Standard Deviation in ln(k): 2.5970543373697628""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R -Total Standard Deviation in ln(k): 5.64261614412096 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C +Total Standard Deviation in ln(k): 2.5970543373697628 """, ) entry( index = 341, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-3C-R", - kinetics = ArrheniusBM(A=(1.08671e-06,'m^3/(mol*s)'), n=3.48783, w0=(299500,'J/mol'), E0=(21990.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-3C-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000243865,'m^3/(mol*s)'), n=2.90704, w0=(327,'kJ/mol'), E0=(53.8922,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-3C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-3C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 342, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(0.000102465,'m^3/(mol*s)'), n=3.10435, w0=(299500,'J/mol'), E0=(30363.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_5R!H->Cl + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.0210198,'m^3/(mol*s)'), n=1.85566, w0=(327,'kJ/mol'), E0=(60.6698,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_5R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_5R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 343, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(0.000506611,'m^3/(mol*s)'), n=3.06943, w0=(299500,'J/mol'), E0=(35204.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_N-5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_N-5R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(0.00266595,'m^3/(mol*s)'), n=2.56931, w0=(327,'kJ/mol'), E0=(65.4115,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05130091348385007, var=4.001102073538313, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl',), comment="""BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl + Total Standard Deviation in ln(k): 4.13891922566585"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 4.13891922566585""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 4.13891922566585 """, ) entry( index = 344, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(0.000195765,'m^3/(mol*s)'), n=2.96441, w0=(299500,'J/mol'), E0=(29381.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.028929522391603308, var=0.09224729462518909, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl - Total Standard Deviation in ln(k): 0.6815701858591555"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br", + kinetics = ArrheniusBM(A=(0.000113077,'m^3/(mol*s)'), n=3.17042, w0=(327,'kJ/mol'), E0=(62.7216,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10256139900568542, var=1.8217388439869158, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br + Total Standard Deviation in ln(k): 2.96351909862929"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl -Total Standard Deviation in ln(k): 0.6815701858591555""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br +Total Standard Deviation in ln(k): 2.96351909862929""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl -Total Standard Deviation in ln(k): 0.6815701858591555 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br +Total Standard Deviation in ln(k): 2.96351909862929 """, ) entry( index = 345, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(3.34555e-05,'m^3/(mol*s)'), n=3.14313, w0=(299500,'J/mol'), E0=(32720.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_N-5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_N-5R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000463548,'m^3/(mol*s)'), n=3.00555, w0=(327,'kJ/mol'), E0=(61.0403,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24091837443447006, var=2.718379826495783, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R + Total Standard Deviation in ln(k): 3.9106314920492955"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R +Total Standard Deviation in ln(k): 3.9106314920492955""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R +Total Standard Deviation in ln(k): 3.9106314920492955 """, ) entry( index = 346, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C", - kinetics = ArrheniusBM(A=(0.00122456,'m^3/(mol*s)'), n=2.76919, w0=(299500,'J/mol'), E0=(12380,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.7002253211393781, var=0.15813103416886778, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C - Total Standard Deviation in ln(k): 2.5565569001887103"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R_Ext-3BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.0001815,'m^3/(mol*s)'), n=3.18568, w0=(327,'kJ/mol'), E0=(59.7319,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R_Ext-3BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C -Total Standard Deviation in ln(k): 2.5565569001887103""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C -Total Standard Deviation in ln(k): 2.5565569001887103 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 347, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C", - kinetics = ArrheniusBM(A=(5.75202e-08,'m^3/(mol*s)'), n=4.00082, w0=(297712,'J/mol'), E0=(1462.92,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3435472705189543, var=2.6794121962535344, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C - Total Standard Deviation in ln(k): 4.144716933198208"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br", + kinetics = ArrheniusBM(A=(0.00244741,'m^3/(mol*s)'), n=2.51066, w0=(327,'kJ/mol'), E0=(65.0815,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.02080857759060292, var=4.586385714061141, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br + Total Standard Deviation in ln(k): 4.345593149018728"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C -Total Standard Deviation in ln(k): 4.144716933198208""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br +Total Standard Deviation in ln(k): 4.345593149018728""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C -Total Standard Deviation in ln(k): 4.144716933198208 +BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br +Total Standard Deviation in ln(k): 4.345593149018728 """, ) entry( index = 348, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.876719,'m^3/(mol*s)'), n=1.48331, w0=(299500,'J/mol'), E0=(62975.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03320468577562097, var=3.0158899730781634, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R - Total Standard Deviation in ln(k): 3.5649155241091224"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_Ext-5CFO-R", + kinetics = ArrheniusBM(A=(0.000171298,'m^3/(mol*s)'), n=3.19295, w0=(327,'kJ/mol'), E0=(65.9496,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_Ext-5CFO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_Ext-5CFO-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 3.5649155241091224""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_Ext-5CFO-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 3.5649155241091224 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_Ext-5CFO-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 349, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(41816.3,'m^3/(mol*s)'), n=0.258408, w0=(299500,'J/mol'), E0=(69793.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09454136027924473, var=8.846855734974584, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R - Total Standard Deviation in ln(k): 6.200357846770421"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CFO->O", + kinetics = ArrheniusBM(A=(0.00289119,'m^3/(mol*s)'), n=2.26603, w0=(327,'kJ/mol'), E0=(71.5532,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CFO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R -Total Standard Deviation in ln(k): 6.200357846770421""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CFO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R -Total Standard Deviation in ln(k): 6.200357846770421 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CFO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 350, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.00107019,'m^3/(mol*s)'), n=2.65069, w0=(299500,'J/mol'), E0=(43430.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.012862768896435055, var=0.6207633877547286, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R - Total Standard Deviation in ln(k): 1.6118199930881558"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O", + kinetics = ArrheniusBM(A=(0.00190676,'m^3/(mol*s)'), n=2.52351, w0=(327,'kJ/mol'), E0=(63.3823,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0507937322781478, var=4.473499728569895, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O + Total Standard Deviation in ln(k): 4.367767332436508"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 1.6118199930881558""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O +Total Standard Deviation in ln(k): 4.367767332436508""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 1.6118199930881558 +BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O +Total Standard Deviation in ln(k): 4.367767332436508 """, ) entry( index = 351, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.210425,'m^3/(mol*s)'), n=1.63892, w0=(299500,'J/mol'), E0=(45062.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.00113909,'m^3/(mol*s)'), n=2.6132, w0=(327,'kJ/mol'), E0=(65.0225,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.06643126573811964, var=6.242912481968694, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 5.175907896182195"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 5.175907896182195""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 5.175907896182195 """, ) entry( index = 352, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.776813,'m^3/(mol*s)'), n=1.65286, w0=(299500,'J/mol'), E0=(61098.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_6R!H->Br", + kinetics = ArrheniusBM(A=(0.000169094,'m^3/(mol*s)'), n=3.20047, w0=(327,'kJ/mol'), E0=(59.8486,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_6R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_6R!H->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_6R!H->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_6R!H->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 353, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(0.0541297,'m^3/(mol*s)'), n=2.12015, w0=(299500,'J/mol'), E0=(59526.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04559190981117677, var=0.21127001927066036, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R - Total Standard Deviation in ln(k): 1.0360113445017183"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br", + kinetics = ArrheniusBM(A=(0.000189035,'m^3/(mol*s)'), n=2.7492, w0=(327,'kJ/mol'), E0=(63.8704,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.10503034008838728, var=3.9217648860701244, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br + Total Standard Deviation in ln(k): 4.233961688395636"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R -Total Standard Deviation in ln(k): 1.0360113445017183""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br +Total Standard Deviation in ln(k): 4.233961688395636""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R -Total Standard Deviation in ln(k): 1.0360113445017183 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br +Total Standard Deviation in ln(k): 4.233961688395636 """, ) entry( index = 354, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C", - kinetics = ArrheniusBM(A=(0.0780684,'m^3/(mol*s)'), n=2.10772, w0=(299500,'J/mol'), E0=(48216.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01476789479809785, var=2.41747152497532, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C - Total Standard Deviation in ln(k): 3.1541115130655846"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C", + kinetics = ArrheniusBM(A=(3.38381e-05,'m^3/(mol*s)'), n=2.98964, w0=(327,'kJ/mol'), E0=(61.0559,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.16918748334924372, var=6.087897097272554, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C + Total Standard Deviation in ln(k): 5.371510209211474"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C -Total Standard Deviation in ln(k): 3.1541115130655846""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C +Total Standard Deviation in ln(k): 5.371510209211474""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C -Total Standard Deviation in ln(k): 3.1541115130655846 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C +Total Standard Deviation in ln(k): 5.371510209211474 """, ) entry( index = 355, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_N-Sp-4C-3C", - kinetics = ArrheniusBM(A=(0.00285547,'m^3/(mol*s)'), n=2.56268, w0=(299500,'J/mol'), E0=(29950,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_N-Sp-4C-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_N-Sp-4C-3C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(8.80861e-05,'m^3/(mol*s)'), n=2.76058, w0=(327,'kJ/mol'), E0=(61.3988,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.14869480890608802, var=11.077292793476966, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 7.045878040434148"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_N-Sp-4C-3C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 7.045878040434148""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_N-Sp-4C-3C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 7.045878040434148 """, ) entry( index = 356, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_4BrFO->O", - kinetics = ArrheniusBM(A=(0.589857,'m^3/(mol*s)'), n=1.65372, w0=(299500,'J/mol'), E0=(62918.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_4BrFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_4BrFO->O + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000241094,'m^3/(mol*s)'), n=2.88397, w0=(327,'kJ/mol'), E0=(65.9685,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_4BrFO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_4BrFO->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 357, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O", - kinetics = ArrheniusBM(A=(0.00147361,'m^3/(mol*s)'), n=2.19756, w0=(299500,'J/mol'), E0=(51118.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.001162160510718151, var=0.41603330090534907, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O - Total Standard Deviation in ln(k): 1.2959870262281012"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.0200628,'m^3/(mol*s)'), n=2.08964, w0=(327,'kJ/mol'), E0=(71.7688,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O -Total Standard Deviation in ln(k): 1.2959870262281012""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O -Total Standard Deviation in ln(k): 1.2959870262281012 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 358, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(0.0422576,'m^3/(mol*s)'), n=2.34082, w0=(272000,'J/mol'), E0=(9146.63,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_Sp-5R!H-4R!H + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.0148734,'m^3/(mol*s)'), n=1.93367, w0=(327,'kJ/mol'), E0=(55.333,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-1C-R_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_Sp-5R!H-4R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-1C-R_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_Sp-5R!H-4R!H +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-1C-R_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 359, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_N-Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(0.0898359,'m^3/(mol*s)'), n=2.42885, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_N-Sp-5R!H-4R!H + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_5R!H->Br", + kinetics = ArrheniusBM(A=(1.55016e-06,'m^3/(mol*s)'), n=3.70765, w0=(327,'kJ/mol'), E0=(60.7022,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_5R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_5R!H->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_N-Sp-5R!H-4R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_5R!H->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_N-Sp-5R!H-4R!H +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_5R!H->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 360, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_4CO->C", - kinetics = ArrheniusBM(A=(0.0703235,'m^3/(mol*s)'), n=2.34313, w0=(272000,'J/mol'), E0=(24215.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_4CO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br", + kinetics = ArrheniusBM(A=(2.86253e-05,'m^3/(mol*s)'), n=3.49359, w0=(327,'kJ/mol'), E0=(61.8935,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3604895888584518, var=4.7773852221737245, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br + Total Standard Deviation in ln(k): 5.287548390271309"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_4CO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br +Total Standard Deviation in ln(k): 5.287548390271309""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_4CO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br +Total Standard Deviation in ln(k): 5.287548390271309 """, ) entry( index = 361, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_N-4CO->C", - kinetics = ArrheniusBM(A=(0.0290111,'m^3/(mol*s)'), n=2.3822, w0=(272000,'J/mol'), E0=(42231.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_N-4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_N-4CO->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br_Ext-3BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(2.91371e-05,'m^3/(mol*s)'), n=3.55919, w0=(327,'kJ/mol'), E0=(59.5742,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br_Ext-3BrCClFINOPSSi-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_N-4CO->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br_Ext-3BrCClFINOPSSi-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_N-4CO->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br_Ext-3BrCClFINOPSSi-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 362, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(0.557574,'m^3/(mol*s)'), n=2.34801, w0=(272000,'J/mol'), E0=(11792.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.21574915992104426, var=1.689255616422526, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 3.147664895369954"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F", + kinetics = ArrheniusBM(A=(3831.65,'m^3/(mol*s)'), n=0.716064, w0=(325.942,'kJ/mol'), E0=(83.1887,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.057395005676930885, var=5.16524719335484, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F',), comment="""BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F + Total Standard Deviation in ln(k): 4.700406090457389"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 3.147664895369954""", + shortDesc = """BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F +Total Standard Deviation in ln(k): 4.700406090457389""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 3.147664895369954 +BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F +Total Standard Deviation in ln(k): 4.700406090457389 """, ) entry( index = 363, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(209.185,'m^3/(mol*s)'), n=1.80526, w0=(377500,'J/mol'), E0=(50373.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C_Ext-5R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.00012332,'m^3/(mol*s)'), n=2.83695, w0=(327,'kJ/mol'), E0=(64.9169,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2327813422701447, var=3.618100292830344, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 25 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 4.398145402485485"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 25 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 4.398145402485485""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_Ext-5R!H-R_N-7R!H->C_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 25 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 4.398145402485485 """, ) entry( index = 364, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_6R!H->C", - kinetics = ArrheniusBM(A=(107.671,'m^3/(mol*s)'), n=1.76176, w0=(377500,'J/mol'), E0=(53308.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.0775929,'m^3/(mol*s)'), n=1.78747, w0=(327,'kJ/mol'), E0=(62.7378,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05743515449925945, var=5.223448996425793, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R + Total Standard Deviation in ln(k): 4.726104588317167"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 4.726104588317167""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 4.726104588317167 """, ) entry( index = 365, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_N-6R!H->C", - kinetics = ArrheniusBM(A=(117.661,'m^3/(mol*s)'), n=1.76471, w0=(377500,'J/mol'), E0=(57664.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_N-6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.0670923,'m^3/(mol*s)'), n=1.88425, w0=(327,'kJ/mol'), E0=(57.5021,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24855384430607694, var=4.065978546401393, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 4.666909432408856"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 4.666909432408856""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->O_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 4.666909432408856 """, ) entry( index = 366, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_5CCl->C", - kinetics = ArrheniusBM(A=(58.4325,'m^3/(mol*s)'), n=1.86734, w0=(377500,'J/mol'), E0=(74737.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_5CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_5CCl->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00436905,'m^3/(mol*s)'), n=2.22929, w0=(327,'kJ/mol'), E0=(51.5289,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24590351320160977, var=5.966751843350412, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 5.514801492448601"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_5CCl->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 5.514801492448601""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_5CCl->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 5.514801492448601 """, ) entry( index = 367, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C", - kinetics = ArrheniusBM(A=(1.04948e-08,'m^3/(mol*s)'), n=4.71651, w0=(377500,'J/mol'), E0=(-11287.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1620646789285346, var=0.6450039702023322, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C',), comment="""BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C - Total Standard Deviation in ln(k): 2.0172433115911486"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C", + kinetics = ArrheniusBM(A=(0.0511571,'m^3/(mol*s)'), n=1.81831, w0=(327,'kJ/mol'), E0=(48.6319,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6976210790274141, var=14.963630754846362, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C + Total Standard Deviation in ln(k): 9.507703906199705"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C -Total Standard Deviation in ln(k): 2.0172433115911486""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C +Total Standard Deviation in ln(k): 9.507703906199705""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C -Total Standard Deviation in ln(k): 2.0172433115911486 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C +Total Standard Deviation in ln(k): 9.507703906199705 """, ) entry( index = 368, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(18.9529,'m^3/(mol*s)'), n=1.91362, w0=(377500,'J/mol'), E0=(74860.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C_Ext-4C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F", + kinetics = ArrheniusBM(A=(153.473,'m^3/(mol*s)'), n=0.90913, w0=(327,'kJ/mol'), E0=(59.6855,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.14981805003780188, var=36.8111757966334, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F + Total Standard Deviation in ln(k): 12.539598870559296"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F +Total Standard Deviation in ln(k): 12.539598870559296""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_6R!H->C_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F +Total Standard Deviation in ln(k): 12.539598870559296 """, ) entry( index = 369, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(36.5503,'m^3/(mol*s)'), n=1.87317, w0=(377500,'J/mol'), E0=(59649.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C_Ext-4C-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_6R!H->F", + kinetics = ArrheniusBM(A=(0.00843525,'m^3/(mol*s)'), n=1.82185, w0=(327,'kJ/mol'), E0=(49.2454,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_6R!H->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C_Ext-4C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_6R!H->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_5R!H->Cl_Ext-4C-R_N-6R!H->C_Ext-4C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_6R!H->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 370, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(2.30759e-14,'m^3/(mol*s)'), n=6.43612, w0=(377500,'J/mol'), E0=(6235.65,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.049126174459264274, var=7.49383343868113, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R - Total Standard Deviation in ln(k): 5.611368212732325"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_N-6R!H->F", + kinetics = ArrheniusBM(A=(0.000319131,'m^3/(mol*s)'), n=2.84493, w0=(327,'kJ/mol'), E0=(45.047,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_N-6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_N-6R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R -Total Standard Deviation in ln(k): 5.611368212732325""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_N-6R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R -Total Standard Deviation in ln(k): 5.611368212732325 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_N-6R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 371, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R_Ext-4C-R", - kinetics = ArrheniusBM(A=(14.0202,'m^3/(mol*s)'), n=1.96824, w0=(377500,'J/mol'), E0=(67621.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R_Ext-4C-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_N-5R!H->F", + kinetics = ArrheniusBM(A=(0.00897965,'m^3/(mol*s)'), n=1.86068, w0=(327,'kJ/mol'), E0=(41.2724,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_N-5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_N-5R!H->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R_Ext-4C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_N-5R!H->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-4C-R_5R!H->C_Sp-5C-4C_Ext-4C-R_Ext-4C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_N-5R!H->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 372, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl", - kinetics = ArrheniusBM(A=(179.007,'m^3/(mol*s)'), n=1.73491, w0=(377500,'J/mol'), E0=(37750,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4BrCO->C", + kinetics = ArrheniusBM(A=(0.000909656,'m^3/(mol*s)'), n=2.73905, w0=(327,'kJ/mol'), E0=(66.0122,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4BrCO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4BrCO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4BrCO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4BrCO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 373, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl", - kinetics = ArrheniusBM(A=(120.578,'m^3/(mol*s)'), n=1.77539, w0=(377500,'J/mol'), E0=(62355.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_4BrCO->C", + kinetics = ArrheniusBM(A=(0.00177736,'m^3/(mol*s)'), n=1.98145, w0=(327,'kJ/mol'), E0=(48.7509,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_4BrCO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_4BrCO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_4BrCO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_4BrCO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 374, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R", - kinetics = ArrheniusBM(A=(581.884,'m^3/(mol*s)'), n=1.45485, w0=(377500,'J/mol'), E0=(56776.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.013218093267935757, var=2.15491873926047, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R',), comment="""BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R - Total Standard Deviation in ln(k): 2.97609050909299"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_N-4BrCO->C", + kinetics = ArrheniusBM(A=(0.00038912,'m^3/(mol*s)'), n=2.85908, w0=(327,'kJ/mol'), E0=(68.4042,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_N-4BrCO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_N-4BrCO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R -Total Standard Deviation in ln(k): 2.97609050909299""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_N-4BrCO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R -Total Standard Deviation in ln(k): 2.97609050909299 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_N-4BrCO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 375, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.196087,'m^3/(mol*s)'), n=2.57658, w0=(377500,'J/mol'), E0=(57344.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.013966389053329734, var=0.4769159352116721, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R - Total Standard Deviation in ln(k): 1.419543440223081"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.17428e-06,'m^3/(mol*s)'), n=3.0585, w0=(327,'kJ/mol'), E0=(53.5948,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4104478841303087, var=10.92057473426591, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R + Total Standard Deviation in ln(k): 7.656182343175322"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R -Total Standard Deviation in ln(k): 1.419543440223081""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 7.656182343175322""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R -Total Standard Deviation in ln(k): 1.419543440223081 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 7.656182343175322 """, ) entry( index = 376, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C", - kinetics = ArrheniusBM(A=(6.55978e-13,'m^3/(mol*s)'), n=5.97055, w0=(377500,'J/mol'), E0=(22760.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.016825194303694023, var=2.7127031637611507, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C - Total Standard Deviation in ln(k): 3.3441303377736964"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-4BrCO-R", + kinetics = ArrheniusBM(A=(2.9359e-06,'m^3/(mol*s)'), n=2.62195, w0=(327,'kJ/mol'), E0=(47.6691,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-4BrCO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-4BrCO-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C -Total Standard Deviation in ln(k): 3.3441303377736964""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-4BrCO-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C -Total Standard Deviation in ln(k): 3.3441303377736964 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-4BrCO-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 377, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C", - kinetics = ArrheniusBM(A=(67.2815,'m^3/(mol*s)'), n=1.83026, w0=(377500,'J/mol'), E0=(70397.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(4.54685e-09,'m^3/(mol*s)'), n=4.29667, w0=(327,'kJ/mol'), E0=(58.3991,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 378, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(73.4575,'m^3/(mol*s)'), n=1.82774, w0=(377500,'J/mol'), E0=(67496.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_Ext-1C-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_4BrCO->C", + kinetics = ArrheniusBM(A=(0.00102069,'m^3/(mol*s)'), n=2.41392, w0=(327,'kJ/mol'), E0=(64.5003,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_4BrCO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_4BrCO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_4BrCO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_4BrCO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 379, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_5R!H->O", - kinetics = ArrheniusBM(A=(52.0663,'m^3/(mol*s)'), n=1.89167, w0=(377500,'J/mol'), E0=(74133.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_5R!H->O + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_N-4BrCO->C", + kinetics = ArrheniusBM(A=(0.00204844,'m^3/(mol*s)'), n=2.00995, w0=(327,'kJ/mol'), E0=(73.9775,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_N-4BrCO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_N-4BrCO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_5R!H->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_N-4BrCO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_5R!H->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_N-4BrCO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 380, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_N-5R!H->O", - kinetics = ArrheniusBM(A=(34.4569,'m^3/(mol*s)'), n=1.89428, w0=(377500,'J/mol'), E0=(68302.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_N-5R!H->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R", + kinetics = ArrheniusBM(A=(1.25111e-06,'m^3/(mol*s)'), n=3.53759, w0=(327,'kJ/mol'), E0=(67.8019,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5051931448737018, var=3.011830786426104, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R + Total Standard Deviation in ln(k): 4.748472461858173"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_N-5R!H->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R +Total Standard Deviation in ln(k): 4.748472461858173""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_N-4BrClFO->Cl_N-4BrFO->O_N-4BrF->Br_Ext-1C-R_N-5R!H->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R +Total Standard Deviation in ln(k): 4.748472461858173 """, ) entry( index = 381, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_6R!H->C", - kinetics = ArrheniusBM(A=(74.2968,'m^3/(mol*s)'), n=1.88465, w0=(377500,'J/mol'), E0=(63514.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C", + kinetics = ArrheniusBM(A=(7.16571e-06,'m^3/(mol*s)'), n=3.43765, w0=(327,'kJ/mol'), E0=(68.6712,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.44404450015095204, var=0.6762410857856621, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C + Total Standard Deviation in ln(k): 2.764261116987659"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C +Total Standard Deviation in ln(k): 2.764261116987659""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C +Total Standard Deviation in ln(k): 2.764261116987659 """, ) entry( index = 382, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(57.7168,'m^3/(mol*s)'), n=1.89866, w0=(377500,'J/mol'), E0=(65778.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_N-6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R", + kinetics = ArrheniusBM(A=(7.02045e-06,'m^3/(mol*s)'), n=3.41341, w0=(327,'kJ/mol'), E0=(68.0484,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4720267468101776, var=0.24932802449970956, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R + Total Standard Deviation in ln(k): 2.187016350663417"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R +Total Standard Deviation in ln(k): 2.187016350663417""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_5BrCClINOPSSi->C_Ext-4C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R +Total Standard Deviation in ln(k): 2.187016350663417 """, ) entry( index = 383, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(126.882,'m^3/(mol*s)'), n=1.93859, w0=(377500,'J/mol'), E0=(61460,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C_Ext-4C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(9.36524e-06,'m^3/(mol*s)'), n=3.29362, w0=(327,'kJ/mol'), E0=(65.4622,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5726525613225978, var=0.2373746448541737, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R + Total Standard Deviation in ln(k): 2.41555469037182"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R +Total Standard Deviation in ln(k): 2.41555469037182""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_N-Sp-4R!H-1C_Sp-4R!H=1C_4R!H->C_Ext-4C-R_N-5R!H->F_Sp-5BrCClINOPSSi-4C_N-5BrCClINOPSSi->C_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R +Total Standard Deviation in ln(k): 2.41555469037182 """, ) entry( index = 384, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R", - kinetics = ArrheniusBM(A=(9.86912e-17,'m^3/(mol*s)'), n=6.43199, w0=(377500,'J/mol'), E0=(-23549.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.20339589693159627, var=2.801299549831148, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R - Total Standard Deviation in ln(k): 3.866386751221151"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R_Ext-4BrCO-R", + kinetics = ArrheniusBM(A=(9.26597e-06,'m^3/(mol*s)'), n=3.28359, w0=(327,'kJ/mol'), E0=(66.0345,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R_Ext-4BrCO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R_Ext-4BrCO-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R -Total Standard Deviation in ln(k): 3.866386751221151""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R_Ext-4BrCO-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R -Total Standard Deviation in ln(k): 3.866386751221151 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R_Ext-4BrCO-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 385, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C", - kinetics = ArrheniusBM(A=(2.47693e-06,'m^3/(mol*s)'), n=3.10583, w0=(377500,'J/mol'), E0=(35868.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(6.98204e-06,'m^3/(mol*s)'), n=3.27477, w0=(327,'kJ/mol'), E0=(65.6499,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 386, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C", - kinetics = ArrheniusBM(A=(0.000185734,'m^3/(mol*s)'), n=2.71297, w0=(377500,'J/mol'), E0=(37750,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(9.02647e-08,'m^3/(mol*s)'), n=3.66936, w0=(327,'kJ/mol'), E0=(66.6523,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6034266307990408, var=4.1569257614547155, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C + Total Standard Deviation in ln(k): 5.603509508047966"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C +Total Standard Deviation in ln(k): 5.603509508047966""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C +Total Standard Deviation in ln(k): 5.603509508047966 """, ) entry( index = 387, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(0.645356,'m^3/(mol*s)'), n=1.78934, w0=(377500,'J/mol'), E0=(74105.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07688712987796288, var=1.7078949076358743, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R - Total Standard Deviation in ln(k): 2.813100914136679"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R", + kinetics = ArrheniusBM(A=(1.89638e-08,'m^3/(mol*s)'), n=3.94208, w0=(327,'kJ/mol'), E0=(68.4417,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6242678919200633, var=14.259078368477818, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R + Total Standard Deviation in ln(k): 9.138631480191481"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R -Total Standard Deviation in ln(k): 2.813100914136679""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R +Total Standard Deviation in ln(k): 9.138631480191481""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R -Total Standard Deviation in ln(k): 2.813100914136679 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R +Total Standard Deviation in ln(k): 9.138631480191481 """, ) entry( index = 388, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_6R!H->C", - kinetics = ArrheniusBM(A=(3.97108e-05,'m^3/(mol*s)'), n=2.90057, w0=(377500,'J/mol'), E0=(64016,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R_Ext-4BrCO-R", + kinetics = ArrheniusBM(A=(4.16244e-07,'m^3/(mol*s)'), n=3.30197, w0=(327,'kJ/mol'), E0=(68.2775,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R_Ext-4BrCO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R_Ext-4BrCO-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R_Ext-4BrCO-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R_Ext-4BrCO-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 389, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(0.00033355,'m^3/(mol*s)'), n=2.63731, w0=(377500,'J/mol'), E0=(49336.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_N-6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_4BrCO->Br", + kinetics = ArrheniusBM(A=(5.16897e-05,'m^3/(mol*s)'), n=3.22055, w0=(327,'kJ/mol'), E0=(75.0651,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_4BrCO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_4BrCO->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_N-6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_4BrCO->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_N-6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_4BrCO->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 390, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.00028866,'m^3/(mol*s)'), n=2.74158, w0=(377500,'J/mol'), E0=(50356.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br", + kinetics = ArrheniusBM(A=(2.44573e-05,'m^3/(mol*s)'), n=3.32082, w0=(327,'kJ/mol'), E0=(68.4285,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3988578912800571, var=1.0055130843922244, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br + Total Standard Deviation in ln(k): 3.0124091243642828"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br +Total Standard Deviation in ln(k): 3.0124091243642828""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->F_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br +Total Standard Deviation in ln(k): 3.0124091243642828 """, ) entry( index = 391, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.00141842,'m^3/(mol*s)'), n=2.67769, w0=(377500,'J/mol'), E0=(68414.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.005146716086813761, var=4.865896230803715, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R - Total Standard Deviation in ln(k): 4.435131759770366"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C", + kinetics = ArrheniusBM(A=(4.63091e-05,'m^3/(mol*s)'), n=3.18955, w0=(327,'kJ/mol'), E0=(68.8629,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.44319010002380604, var=0.5738921140784249, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C + Total Standard Deviation in ln(k): 2.6322434020435557"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R -Total Standard Deviation in ln(k): 4.435131759770366""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C +Total Standard Deviation in ln(k): 2.6322434020435557""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R -Total Standard Deviation in ln(k): 4.435131759770366 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C +Total Standard Deviation in ln(k): 2.6322434020435557 """, ) entry( index = 392, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_5CO->C", - kinetics = ArrheniusBM(A=(0.00296538,'m^3/(mol*s)'), n=2.42542, w0=(377500,'J/mol'), E0=(54201.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_5CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_5CO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.000127696,'m^3/(mol*s)'), n=3.0088, w0=(327,'kJ/mol'), E0=(67.2966,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5089338681359885, var=1.1756968598115154, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R + Total Standard Deviation in ln(k): 3.4524536537927086"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_5CO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R +Total Standard Deviation in ln(k): 3.4524536537927086""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_5CO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R +Total Standard Deviation in ln(k): 3.4524536537927086 """, ) entry( index = 393, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_N-5CO->C", - kinetics = ArrheniusBM(A=(5.4353e-05,'m^3/(mol*s)'), n=3.2139, w0=(377500,'J/mol'), E0=(58723.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_N-5CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_N-5CO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(2.95423e-06,'m^3/(mol*s)'), n=3.37691, w0=(327,'kJ/mol'), E0=(61.1319,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6520097639383396, var=1.0000867819602604, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C + Total Standard Deviation in ln(k): 3.643037550209151"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_N-5CO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C +Total Standard Deviation in ln(k): 3.643037550209151""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_N-5CO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C +Total Standard Deviation in ln(k): 3.643037550209151 """, ) entry( index = 394, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R", - kinetics = ArrheniusBM(A=(0.00795104,'m^3/(mol*s)'), n=2.37976, w0=(377500,'J/mol'), E0=(58468.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0029666907561632172, var=0.23934870810448683, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R - Total Standard Deviation in ln(k): 0.9882361018672746"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(9.46418e-07,'m^3/(mol*s)'), n=3.44684, w0=(327,'kJ/mol'), E0=(59.1061,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R -Total Standard Deviation in ln(k): 0.9882361018672746""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R -Total Standard Deviation in ln(k): 0.9882361018672746 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 395, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R", - kinetics = ArrheniusBM(A=(4.38442e-06,'m^3/(mol*s)'), n=3.32881, w0=(377500,'J/mol'), E0=(58154,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.02234276367191037, var=1.8084903542496438, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R - Total Standard Deviation in ln(k): 2.752107799571482"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_N-Sp-5R!H-3C", + kinetics = ArrheniusBM(A=(4.38666e-06,'m^3/(mol*s)'), n=3.62937, w0=(327,'kJ/mol'), E0=(67.9674,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_N-Sp-5R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_N-Sp-5R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 2.752107799571482""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 2.752107799571482 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_N-Sp-5R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 396, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(0.00427636,'m^3/(mol*s)'), n=2.49556, w0=(377500,'J/mol'), E0=(64799.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.021504564696054083, var=1.8855331929087173, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R - Total Standard Deviation in ln(k): 2.806827898684325"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_N-4CO->C", + kinetics = ArrheniusBM(A=(0.000128276,'m^3/(mol*s)'), n=3.32193, w0=(327,'kJ/mol'), E0=(71.2084,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_N-4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_N-4CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 2.806827898684325""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_N-4CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 2.806827898684325 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_N-4CO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 397, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-4BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(0.0538026,'m^3/(mol*s)'), n=2.18986, w0=(377500,'J/mol'), E0=(55498.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-4BrCFINOPSSi-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_N-3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.000874326,'m^3/(mol*s)'), n=3.26345, w0=(299.5,'kJ/mol'), E0=(48.566,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_N-3BrCClFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-4BrCFINOPSSi-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_N-3BrCClFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-4BrCFINOPSSi-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_N-3BrCClFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 398, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-3C-R", - kinetics = ArrheniusBM(A=(2.1618e-05,'m^3/(mol*s)'), n=3.06026, w0=(377500,'J/mol'), E0=(48013.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi", + kinetics = ArrheniusBM(A=(1.49335,'m^3/(mol*s)'), n=1.97929, w0=(327,'kJ/mol'), E0=(71.8369,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0016543644631412812, var=5.367881547016808, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi + Total Standard Deviation in ln(k): 4.648865068617931"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 4.648865068617931""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 4.648865068617931 """, ) entry( index = 399, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_5CF->C", - kinetics = ArrheniusBM(A=(0.0046457,'m^3/(mol*s)'), n=2.46618, w0=(377500,'J/mol'), E0=(67524.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_5CF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_5CF->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(7456.3,'m^3/(mol*s)'), n=0.85624, w0=(327,'kJ/mol'), E0=(80.2491,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.16016389125737263, var=5.89153418015773, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 5.268411592325855"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_5CF->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 5.268411592325855""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_5CF->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 5.268411592325855 """, ) entry( index = 400, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_N-5CF->C", - kinetics = ArrheniusBM(A=(0.000850733,'m^3/(mol*s)'), n=2.60501, w0=(377500,'J/mol'), E0=(57681.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_N-5CF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_N-5CF->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi", + kinetics = ArrheniusBM(A=(240036,'m^3/(mol*s)'), n=0.529364, w0=(327,'kJ/mol'), E0=(88.6803,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.17505921148046455, var=8.121930162518323, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi + Total Standard Deviation in ln(k): 6.1531418157356175"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_N-5CF->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi +Total Standard Deviation in ln(k): 6.1531418157356175""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_N-5R!H->Cl_N-5CF->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi +Total Standard Deviation in ln(k): 6.1531418157356175 """, ) entry( index = 401, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F", - kinetics = ArrheniusBM(A=(0.0014796,'m^3/(mol*s)'), n=2.7223, w0=(377500,'J/mol'), E0=(66026.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00018832264319449838, var=0.08733201769548907, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F - Total Standard Deviation in ln(k): 0.5929123037745985"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.13079e+08,'m^3/(mol*s)'), n=-0.295164, w0=(327,'kJ/mol'), E0=(92.8726,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2789169505989404, var=14.953150320325935, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R + Total Standard Deviation in ln(k): 8.452967269812186"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F -Total Standard Deviation in ln(k): 0.5929123037745985""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R +Total Standard Deviation in ln(k): 8.452967269812186""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F -Total Standard Deviation in ln(k): 0.5929123037745985 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R +Total Standard Deviation in ln(k): 8.452967269812186 """, ) entry( index = 402, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F", - kinetics = ArrheniusBM(A=(0.000440121,'m^3/(mol*s)'), n=2.90314, w0=(377500,'J/mol'), E0=(65398.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.016445454809353, var=0.07448762433871525, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F - Total Standard Deviation in ln(k): 0.5884609752313108"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_5R!H->C", + kinetics = ArrheniusBM(A=(0.00423821,'m^3/(mol*s)'), n=2.23356, w0=(327,'kJ/mol'), E0=(64.9183,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F -Total Standard Deviation in ln(k): 0.5884609752313108""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F -Total Standard Deviation in ln(k): 0.5884609752313108 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 403, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C", - kinetics = ArrheniusBM(A=(0.193819,'m^3/(mol*s)'), n=2.12119, w0=(377500,'J/mol'), E0=(61123,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.048934453760816135, var=0.994609095494404, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C - Total Standard Deviation in ln(k): 2.122274996199205"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.429484,'m^3/(mol*s)'), n=2.34667, w0=(327,'kJ/mol'), E0=(71.1674,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0468296525000834, var=0.6855466720236403, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C + Total Standard Deviation in ln(k): 1.7775378981041114"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C -Total Standard Deviation in ln(k): 2.122274996199205""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 1.7775378981041114""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C -Total Standard Deviation in ln(k): 2.122274996199205 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 1.7775378981041114 """, ) entry( index = 404, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(0.00199999,'m^3/(mol*s)'), n=2.61593, w0=(377500,'J/mol'), E0=(51114.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_N-5R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00151048,'m^3/(mol*s)'), n=3.07958, w0=(327,'kJ/mol'), E0=(63.1353,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_N-5R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 405, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R", - kinetics = ArrheniusBM(A=(0.00817698,'m^3/(mol*s)'), n=2.52239, w0=(377500,'J/mol'), E0=(61553,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0020595381092611605, var=1.5684528412515595, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R - Total Standard Deviation in ln(k): 2.515862575529665"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_N-Sp-4C=3BrCClFINOPSSi", + kinetics = ArrheniusBM(A=(465.895,'m^3/(mol*s)'), n=0.780808, w0=(327,'kJ/mol'), E0=(55.4867,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_N-Sp-4C=3BrCClFINOPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_N-Sp-4C=3BrCClFINOPSSi + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R -Total Standard Deviation in ln(k): 2.515862575529665""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_N-Sp-4C=3BrCClFINOPSSi +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R -Total Standard Deviation in ln(k): 2.515862575529665 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_N-Sp-4C=3BrCClFINOPSSi +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 406, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_5R!H->F", - kinetics = ArrheniusBM(A=(9.05162,'m^3/(mol*s)'), n=1.36072, w0=(377500,'J/mol'), E0=(60730.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_5R!H->F + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.000216764,'m^3/(mol*s)'), n=3.39606, w0=(327,'kJ/mol'), E0=(69.0838,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_5R!H->F + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_5R!H->F +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 407, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_N-5R!H->F", - kinetics = ArrheniusBM(A=(0.00498304,'m^3/(mol*s)'), n=2.40441, w0=(377500,'J/mol'), E0=(59258.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_N-5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_N-5R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1", + kinetics = ArrheniusBM(A=(1.07372e+07,'m^3/(mol*s)'), n=0.449219, w0=(327,'kJ/mol'), E0=(84.75,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.12379713313505768, var=9.552269375313532, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1 + Total Standard Deviation in ln(k): 6.507031821682254"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_N-5R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1 +Total Standard Deviation in ln(k): 6.507031821682254""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_N-5R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1 +Total Standard Deviation in ln(k): 6.507031821682254 """, ) entry( index = 408, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.000163473,'m^3/(mol*s)'), n=3.00273, w0=(327000,'J/mol'), E0=(56991.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0041362367332316114, var=0.4176411592695972, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R - Total Standard Deviation in ln(k): 1.30595585056726"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi", + kinetics = ArrheniusBM(A=(1.66661e+07,'m^3/(mol*s)'), n=0.403472, w0=(327,'kJ/mol'), E0=(86.3405,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11282756987713188, var=13.207125729688357, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi + Total Standard Deviation in ln(k): 7.569016267545527"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R -Total Standard Deviation in ln(k): 1.30595585056726""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 7.569016267545527""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R -Total Standard Deviation in ln(k): 1.30595585056726 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 7.569016267545527 """, ) entry( index = 409, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl", - kinetics = ArrheniusBM(A=(7.99212e+08,'m^3/(mol*s)'), n=-0.92296, w0=(327000,'J/mol'), E0=(81449.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.19878686166044093, var=9.108222497007953, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl - Total Standard Deviation in ln(k): 6.549721227853546"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.39282e+06,'m^3/(mol*s)'), n=0.635935, w0=(327,'kJ/mol'), E0=(83.0936,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6710046567735851, var=33.20862647082057, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 13.23861342566751"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl -Total Standard Deviation in ln(k): 6.549721227853546""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 13.23861342566751""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl -Total Standard Deviation in ln(k): 6.549721227853546 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 13.23861342566751 """, ) entry( index = 410, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl", - kinetics = ArrheniusBM(A=(0.0708442,'m^3/(mol*s)'), n=1.90476, w0=(327000,'J/mol'), E0=(69001.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06919303534960755, var=2.942289576271743, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl - Total Standard Deviation in ln(k): 3.612594662868285"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Ext-3BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(4.72341e+09,'m^3/(mol*s)'), n=-0.435693, w0=(327,'kJ/mol'), E0=(88.5721,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5083417333916375, var=90.42338247658445, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Ext-3BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 20.34050898997589"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl -Total Standard Deviation in ln(k): 3.612594662868285""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 20.34050898997589""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl -Total Standard Deviation in ln(k): 3.612594662868285 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 20.34050898997589 """, ) entry( index = 411, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_Ext-5BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(1.55759e-07,'m^3/(mol*s)'), n=3.32068, w0=(327000,'J/mol'), E0=(59143,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_Ext-5BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_Ext-5BrCFINOPSSi-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.13797e+09,'m^3/(mol*s)'), n=-0.00749939, w0=(327,'kJ/mol'), E0=(91.7183,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6531083028950267, var=77.00768444391267, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 19.233332320772167"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_Ext-5BrCFINOPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 19.233332320772167""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_Ext-5BrCFINOPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 19.233332320772167 """, ) entry( index = 412, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O", - kinetics = ArrheniusBM(A=(9.81457e-05,'m^3/(mol*s)'), n=3.18096, w0=(327000,'J/mol'), E0=(65771.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0005667364245684885, var=0.7364344330579138, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O - Total Standard Deviation in ln(k): 1.7218025645289186"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi", + kinetics = ArrheniusBM(A=(0.000922302,'m^3/(mol*s)'), n=3.28847, w0=(327,'kJ/mol'), E0=(44.7128,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O -Total Standard Deviation in ln(k): 1.7218025645289186""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O -Total Standard Deviation in ln(k): 1.7218025645289186 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_N-3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 413, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O", - kinetics = ArrheniusBM(A=(9.47164e-05,'m^3/(mol*s)'), n=2.93355, w0=(327000,'J/mol'), E0=(59404.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0013877744269917447, var=7.064085874733603, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O - Total Standard Deviation in ln(k): 5.3317415429975785"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O", + kinetics = ArrheniusBM(A=(6.65786e+07,'m^3/(mol*s)'), n=-0.0116872, w0=(299.5,'kJ/mol'), E0=(67.1519,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6619252918922767, var=2.8497698853017295, Tref=1000.0, N=50, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O',), comment="""BM rule fitted to 50 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O + Total Standard Deviation in ln(k): 5.047374574346249"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O -Total Standard Deviation in ln(k): 5.3317415429975785""", + shortDesc = """BM rule fitted to 50 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O +Total Standard Deviation in ln(k): 5.047374574346249""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O -Total Standard Deviation in ln(k): 5.3317415429975785 +BM rule fitted to 50 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O +Total Standard Deviation in ln(k): 5.047374574346249 """, ) entry( index = 414, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R_Ext-5BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(6.70266e-07,'m^3/(mol*s)'), n=3.70279, w0=(327000,'J/mol'), E0=(53075.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R_Ext-5BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R_Ext-5BrCFINOPSSi-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.63926e+07,'m^3/(mol*s)'), n=0.0903534, w0=(299.5,'kJ/mol'), E0=(65.6069,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6767165662941109, var=2.7219496933071468, Tref=1000.0, N=48, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R',), comment="""BM rule fitted to 48 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R + Total Standard Deviation in ln(k): 5.007771432113451"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R_Ext-5BrCFINOPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 48 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R +Total Standard Deviation in ln(k): 5.007771432113451""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-1C-R_Ext-5BrCFINOPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 48 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R +Total Standard Deviation in ln(k): 5.007771432113451 """, ) entry( index = 415, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R", - kinetics = ArrheniusBM(A=(3.26481e-07,'m^3/(mol*s)'), n=3.88187, w0=(327000,'J/mol'), E0=(67376.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(6.33349e+08,'m^3/(mol*s)'), n=-0.300829, w0=(299.5,'kJ/mol'), E0=(67.2792,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7465121211773315, var=2.8522063864987635, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl',), comment="""BM rule fitted to 33 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl + Total Standard Deviation in ln(k): 5.2613507211952495"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 33 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl +Total Standard Deviation in ln(k): 5.2613507211952495""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 33 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl +Total Standard Deviation in ln(k): 5.2613507211952495 """, ) entry( index = 416, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R", - kinetics = ArrheniusBM(A=(4.78552e-08,'m^3/(mol*s)'), n=4.56733, w0=(327000,'J/mol'), E0=(57012.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.53358e+09,'m^3/(mol*s)'), n=-0.462964, w0=(299.5,'kJ/mol'), E0=(67.7258,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8128141776787615, var=3.1797833676888128, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 5.617079659126022"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 5.617079659126022""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_5BrCFINOPSSi->C_Ext-5C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 5.617079659126022 """, ) entry( index = 417, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.0989309,'m^3/(mol*s)'), n=1.11534, w0=(327000,'J/mol'), E0=(61819.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C_Ext-1C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F", + kinetics = ArrheniusBM(A=(0.586849,'m^3/(mol*s)'), n=2.33295, w0=(299.5,'kJ/mol'), E0=(17.6101,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5687317283421407, var=0.7157769047563731, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F + Total Standard Deviation in ln(k): 3.1250522276350585"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F +Total Standard Deviation in ln(k): 3.1250522276350585""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->Cl_Sp-5BrC-1C_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F +Total Standard Deviation in ln(k): 3.1250522276350585 """, ) entry( index = 418, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(0.0246274,'m^3/(mol*s)'), n=2.41869, w0=(327000,'J/mol'), E0=(60667.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.037388666409569574, var=2.776227954081066, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl',), comment="""BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl - Total Standard Deviation in ln(k): 3.4342342760511633"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_6R!H->Cl", + kinetics = ArrheniusBM(A=(1.74981,'m^3/(mol*s)'), n=2.26956, w0=(299.5,'kJ/mol'), E0=(30.7019,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_6R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_6R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl -Total Standard Deviation in ln(k): 3.4342342760511633""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_6R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl -Total Standard Deviation in ln(k): 3.4342342760511633 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_6R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 419, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(0.0111426,'m^3/(mol*s)'), n=2.37373, w0=(327000,'J/mol'), E0=(66274.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.027034236350043574, var=3.9934659584963574, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl',), comment="""BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl - Total Standard Deviation in ln(k): 4.074119277768116"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl", + kinetics = ArrheniusBM(A=(80.7343,'m^3/(mol*s)'), n=1.68395, w0=(299.5,'kJ/mol'), E0=(35.6394,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7480435768597896, var=1.3589656727653516, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl + Total Standard Deviation in ln(k): 4.216520036938794"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 4.074119277768116""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl +Total Standard Deviation in ln(k): 4.216520036938794""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 4.074119277768116 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl +Total Standard Deviation in ln(k): 4.216520036938794 """, ) entry( index = 420, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br_Ext-3BrCClFINOPSSi-R", - kinetics = ArrheniusBM(A=(2.91371e-05,'m^3/(mol*s)'), n=3.55919, w0=(327000,'J/mol'), E0=(56381.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br_Ext-3BrCClFINOPSSi-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_6CFO->C", + kinetics = ArrheniusBM(A=(3.56063,'m^3/(mol*s)'), n=2.01448, w0=(299.5,'kJ/mol'), E0=(26.0893,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_6CFO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_6CFO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br_Ext-3BrCClFINOPSSi-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_6CFO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-3BrCClFINOPSSi-R_N-5R!H->Br_Ext-3BrCClFINOPSSi-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_6CFO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 421, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(9.96396,'m^3/(mol*s)'), n=1.14461, w0=(327000,'J/mol'), E0=(65812.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07459030924954256, var=5.2367649311182, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R - Total Standard Deviation in ln(k): 4.775044370763584"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_N-6CFO->C", + kinetics = ArrheniusBM(A=(2.18952,'m^3/(mol*s)'), n=2.19068, w0=(299.5,'kJ/mol'), E0=(24.772,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_N-6CFO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_N-6CFO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R -Total Standard Deviation in ln(k): 4.775044370763584""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_N-6CFO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R -Total Standard Deviation in ln(k): 4.775044370763584 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_N-6CFO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 422, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R", - kinetics = ArrheniusBM(A=(1.89935e-05,'m^3/(mol*s)'), n=3.24194, w0=(327000,'J/mol'), E0=(70374.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.013271229292477107, var=2.6884219960299403, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R - Total Standard Deviation in ln(k): 3.3203902495944444"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F", + kinetics = ArrheniusBM(A=(6.18667e+08,'m^3/(mol*s)'), n=-0.29342, w0=(299.5,'kJ/mol'), E0=(67.1745,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8020953971027528, var=3.53218842198869, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F',), comment="""BM rule fitted to 18 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F + Total Standard Deviation in ln(k): 5.783037672695255"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R -Total Standard Deviation in ln(k): 3.3203902495944444""", + shortDesc = """BM rule fitted to 18 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F +Total Standard Deviation in ln(k): 5.783037672695255""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R -Total Standard Deviation in ln(k): 3.3203902495944444 +BM rule fitted to 18 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F +Total Standard Deviation in ln(k): 5.783037672695255 """, ) entry( index = 423, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_4BrCO->Br", - kinetics = ArrheniusBM(A=(4.79164e-05,'m^3/(mol*s)'), n=3.22155, w0=(327000,'J/mol'), E0=(73744.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_4BrCO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_4BrCO->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R", + kinetics = ArrheniusBM(A=(311932,'m^3/(mol*s)'), n=0.606853, w0=(299.5,'kJ/mol'), E0=(61.562,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7791907623334885, var=3.0948133866027008, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R',), comment="""BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R + Total Standard Deviation in ln(k): 5.484512062031866"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_4BrCO->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R +Total Standard Deviation in ln(k): 5.484512062031866""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_4BrCO->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R +Total Standard Deviation in ln(k): 5.484512062031866 """, ) entry( index = 424, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br", - kinetics = ArrheniusBM(A=(0.00314625,'m^3/(mol*s)'), n=2.729, w0=(327000,'J/mol'), E0=(72045.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.007061887251767618, var=0.5493886460284599, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br - Total Standard Deviation in ln(k): 1.5036682291522498"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl", + kinetics = ArrheniusBM(A=(9.77223e+06,'m^3/(mol*s)'), n=0.130469, w0=(299.5,'kJ/mol'), E0=(66.7379,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9344303097916957, var=2.755442164439803, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl + Total Standard Deviation in ln(k): 5.675579769060044"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br -Total Standard Deviation in ln(k): 1.5036682291522498""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl +Total Standard Deviation in ln(k): 5.675579769060044""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br -Total Standard Deviation in ln(k): 1.5036682291522498 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl +Total Standard Deviation in ln(k): 5.675579769060044 """, ) entry( index = 425, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R", - kinetics = ArrheniusBM(A=(4.76802e+13,'m^3/(mol*s)'), n=-2.06176, w0=(327000,'J/mol'), E0=(101212,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.20562581603515095, var=15.763892354573805, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R - Total Standard Deviation in ln(k): 8.47620152659888"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R", + kinetics = ArrheniusBM(A=(1.98922e+08,'m^3/(mol*s)'), n=-0.295296, w0=(299.5,'kJ/mol'), E0=(66.1768,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1131811268549248, var=5.845739551942597, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R + Total Standard Deviation in ln(k): 7.643978807524511"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R -Total Standard Deviation in ln(k): 8.47620152659888""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R +Total Standard Deviation in ln(k): 7.643978807524511""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R -Total Standard Deviation in ln(k): 8.47620152659888 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R +Total Standard Deviation in ln(k): 7.643978807524511 """, ) entry( index = 426, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_6CFO->C", - kinetics = ArrheniusBM(A=(3.56063,'m^3/(mol*s)'), n=2.01448, w0=(299500,'J/mol'), E0=(39325.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_6CFO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_6CFO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R", + kinetics = ArrheniusBM(A=(4.31182e+09,'m^3/(mol*s)'), n=-0.690684, w0=(299.5,'kJ/mol'), E0=(71.5167,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1002887319180636, var=18.826951444555757, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R + Total Standard Deviation in ln(k): 11.46309708647137"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_6CFO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R +Total Standard Deviation in ln(k): 11.46309708647137""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_6CFO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R +Total Standard Deviation in ln(k): 11.46309708647137 """, ) entry( index = 427, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_N-6CFO->C", - kinetics = ArrheniusBM(A=(1.57474,'m^3/(mol*s)'), n=2.23169, w0=(299500,'J/mol'), E0=(37513.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_N-6CFO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_N-6CFO->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_3O-u1", + kinetics = ArrheniusBM(A=(0.211482,'m^3/(mol*s)'), n=2.3853, w0=(299.5,'kJ/mol'), E0=(35.055,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_N-6CFO->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_5R!H->F_N-6R!H->Cl_N-6CFO->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 428, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl", - kinetics = ArrheniusBM(A=(4.89453e+09,'m^3/(mol*s)'), n=-0.85018, w0=(299500,'J/mol'), E0=(68542.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1683424007002336, var=2.6891432174839047, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl - Total Standard Deviation in ln(k): 3.7104571857570456"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_N-3O-u1", + kinetics = ArrheniusBM(A=(12634.9,'m^3/(mol*s)'), n=0.772422, w0=(299.5,'kJ/mol'), E0=(62.7941,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_N-3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl -Total Standard Deviation in ln(k): 3.7104571857570456""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl -Total Standard Deviation in ln(k): 3.7104571857570456 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 429, label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl", - kinetics = ArrheniusBM(A=(5.3191e+07,'m^3/(mol*s)'), n=-0.164172, w0=(299500,'J/mol'), E0=(62303.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.11322603213444594, var=4.477300189464976, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl - Total Standard Deviation in ln(k): 4.526433132248803"""), + kinetics = ArrheniusBM(A=(1.16917e+06,'m^3/(mol*s)'), n=0.474297, w0=(299.5,'kJ/mol'), E0=(62.2677,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.71009902022175, var=4.54576650284829, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl + Total Standard Deviation in ln(k): 6.058424603445274"""), rank = 11, shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl -Total Standard Deviation in ln(k): 4.526433132248803""", +Total Standard Deviation in ln(k): 6.058424603445274""", longDesc = """ BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl -Total Standard Deviation in ln(k): 4.526433132248803 +Total Standard Deviation in ln(k): 6.058424603445274 """, ) entry( index = 430, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C", - kinetics = ArrheniusBM(A=(7.87113e+14,'m^3/(mol*s)'), n=-2.08655, w0=(299500,'J/mol'), E0=(66840.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.241653770328508, var=10.75104638083491, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C - Total Standard Deviation in ln(k): 7.180453681931535"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C", + kinetics = ArrheniusBM(A=(94.1969,'m^3/(mol*s)'), n=1.7043, w0=(299.5,'kJ/mol'), E0=(40.0119,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7704537649084743, var=0.0025939631176078062, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C + Total Standard Deviation in ln(k): 2.0379165701910584"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C -Total Standard Deviation in ln(k): 7.180453681931535""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C +Total Standard Deviation in ln(k): 2.0379165701910584""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C -Total Standard Deviation in ln(k): 7.180453681931535 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C +Total Standard Deviation in ln(k): 2.0379165701910584 """, ) entry( index = 431, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C", - kinetics = ArrheniusBM(A=(4.2896e+07,'m^3/(mol*s)'), n=-0.181883, w0=(299500,'J/mol'), E0=(57720.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03742160884200184, var=4.503136422525098, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C - Total Standard Deviation in ln(k): 4.348191212016156"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C_Ext-5CClO-R_Ext-5CClO-R", + kinetics = ArrheniusBM(A=(101.399,'m^3/(mol*s)'), n=1.7102, w0=(299.5,'kJ/mol'), E0=(40.8947,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C_Ext-5CClO-R_Ext-5CClO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C_Ext-5CClO-R_Ext-5CClO-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C -Total Standard Deviation in ln(k): 4.348191212016156""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C_Ext-5CClO-R_Ext-5CClO-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C -Total Standard Deviation in ln(k): 4.348191212016156 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C_Ext-5CClO-R_Ext-5CClO-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 432, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1", - kinetics = ArrheniusBM(A=(1.34085e-05,'m^3/(mol*s)'), n=3.63224, w0=(299500,'J/mol'), E0=(-15932.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.053073385070242805, var=8.422429074796872, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1 - Total Standard Deviation in ln(k): 5.951376386956211"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C", + kinetics = ArrheniusBM(A=(568002,'m^3/(mol*s)'), n=0.535599, w0=(299.5,'kJ/mol'), E0=(66.9335,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.629986308771963, var=5.0244562229539795, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C + Total Standard Deviation in ln(k): 6.0765537592100065"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1 -Total Standard Deviation in ln(k): 5.951376386956211""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C +Total Standard Deviation in ln(k): 6.0765537592100065""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1 -Total Standard Deviation in ln(k): 5.951376386956211 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C +Total Standard Deviation in ln(k): 6.0765537592100065 """, ) entry( index = 433, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1", - kinetics = ArrheniusBM(A=(1.10817e+13,'m^3/(mol*s)'), n=-1.66962, w0=(299500,'J/mol'), E0=(76423.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04485846229948748, var=21.961954554774923, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1 - Total Standard Deviation in ln(k): 9.507616667371517"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_3O-u1", + kinetics = ArrheniusBM(A=(36.3899,'m^3/(mol*s)'), n=1.93252, w0=(299.5,'kJ/mol'), E0=(50.2509,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1 -Total Standard Deviation in ln(k): 9.507616667371517""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1 -Total Standard Deviation in ln(k): 9.507616667371517 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 434, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_3O-u1", - kinetics = ArrheniusBM(A=(0.057352,'m^3/(mol*s)'), n=2.53406, w0=(299500,'J/mol'), E0=(37077.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1", + kinetics = ArrheniusBM(A=(1691.84,'m^3/(mol*s)'), n=1.19417, w0=(299.5,'kJ/mol'), E0=(62.2826,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5559742852017904, var=3.713553423312238, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1 + Total Standard Deviation in ln(k): 5.26016154522043"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1 +Total Standard Deviation in ln(k): 5.26016154522043""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1 +Total Standard Deviation in ln(k): 5.26016154522043 """, ) entry( index = 435, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_N-3O-u1", - kinetics = ArrheniusBM(A=(215.121,'m^3/(mol*s)'), n=1.19164, w0=(299500,'J/mol'), E0=(53663.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_N-3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(2.51973,'m^3/(mol*s)'), n=2.10185, w0=(299.5,'kJ/mol'), E0=(54.2627,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5061970520133109, var=0.02411429484484604, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C + Total Standard Deviation in ln(k): 1.583162750605948"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C +Total Standard Deviation in ln(k): 1.583162750605948""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C +Total Standard Deviation in ln(k): 1.583162750605948 """, ) entry( index = 436, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O", - kinetics = ArrheniusBM(A=(0.0073974,'m^3/(mol*s)'), n=2.79522, w0=(299500,'J/mol'), E0=(-5207.91,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00628541020401013, var=2.4129450672143276, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O - Total Standard Deviation in ln(k): 3.129879239464793"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C_Ext-5CClO-R", + kinetics = ArrheniusBM(A=(0.128823,'m^3/(mol*s)'), n=2.44703, w0=(299.5,'kJ/mol'), E0=(49.0419,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C_Ext-5CClO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C_Ext-5CClO-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O -Total Standard Deviation in ln(k): 3.129879239464793""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C_Ext-5CClO-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O -Total Standard Deviation in ln(k): 3.129879239464793 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C_Ext-5CClO-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 437, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_N-5ClO->O", - kinetics = ArrheniusBM(A=(0.446215,'m^3/(mol*s)'), n=2.42573, w0=(299500,'J/mol'), E0=(38886.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_N-5ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_N-5ClO->O + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_N-7BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1036.11,'m^3/(mol*s)'), n=1.05979, w0=(299.5,'kJ/mol'), E0=(63.2231,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_N-7BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_N-7BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_N-5ClO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_N-7BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_N-5ClO->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_N-7BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 438, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_5ClO->O", - kinetics = ArrheniusBM(A=(208.569,'m^3/(mol*s)'), n=1.5036, w0=(299500,'J/mol'), E0=(65386.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_5ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_5ClO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C", + kinetics = ArrheniusBM(A=(1.45119e+13,'m^3/(mol*s)'), n=-1.47238, w0=(299.5,'kJ/mol'), E0=(72.979,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9427751313710645, var=5.6976284167061975, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C + Total Standard Deviation in ln(k): 7.154025331662652"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_5ClO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C +Total Standard Deviation in ln(k): 7.154025331662652""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_5ClO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C +Total Standard Deviation in ln(k): 7.154025331662652 """, ) entry( index = 439, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_N-5ClO->O", - kinetics = ArrheniusBM(A=(33.1951,'m^3/(mol*s)'), n=1.53476, w0=(299500,'J/mol'), E0=(61327.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_N-5ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_N-5ClO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C", + kinetics = ArrheniusBM(A=(7.77045e+10,'m^3/(mol*s)'), n=-0.684996, w0=(299.5,'kJ/mol'), E0=(63.5919,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.5725695453905977, var=16.92448033556847, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C + Total Standard Deviation in ln(k): 12.198534229164757"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_N-5ClO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C +Total Standard Deviation in ln(k): 12.198534229164757""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_N-5ClO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C +Total Standard Deviation in ln(k): 12.198534229164757 """, ) entry( index = 440, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_3O-u1", - kinetics = ArrheniusBM(A=(0.186883,'m^3/(mol*s)'), n=2.60235, w0=(299500,'J/mol'), E0=(41199.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_3O-u1 + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_3O-u1", + kinetics = ArrheniusBM(A=(1731.37,'m^3/(mol*s)'), n=1.56133, w0=(299.5,'kJ/mol'), E0=(-11.3361,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_3O-u1 + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_3O-u1 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 441, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1", - kinetics = ArrheniusBM(A=(1.99217e+07,'m^3/(mol*s)'), n=0.0920123, w0=(299500,'J/mol'), E0=(61095,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.13393234935575554, var=1.9607681083711497, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1 - Total Standard Deviation in ln(k): 3.143692442858543"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_N-3O-u1", + kinetics = ArrheniusBM(A=(398.23,'m^3/(mol*s)'), n=1.63639, w0=(299.5,'kJ/mol'), E0=(47.1468,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_N-3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1 -Total Standard Deviation in ln(k): 3.143692442858543""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1 -Total Standard Deviation in ln(k): 3.143692442858543 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 442, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_3O-u1", - kinetics = ArrheniusBM(A=(0.558006,'m^3/(mol*s)'), n=2.23525, w0=(299500,'J/mol'), E0=(44792.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C", + kinetics = ArrheniusBM(A=(585529,'m^3/(mol*s)'), n=0.509531, w0=(299.5,'kJ/mol'), E0=(56.7062,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6849632434374909, var=4.800202000537862, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C + Total Standard Deviation in ln(k): 6.113260086833194"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C +Total Standard Deviation in ln(k): 6.113260086833194""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C +Total Standard Deviation in ln(k): 6.113260086833194 """, ) entry( index = 443, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_N-3O-u1", - kinetics = ArrheniusBM(A=(34.7818,'m^3/(mol*s)'), n=1.42177, w0=(299500,'J/mol'), E0=(59767.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_N-3O-u1 + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_6ClO->O", + kinetics = ArrheniusBM(A=(4.69543,'m^3/(mol*s)'), n=2.03929, w0=(299.5,'kJ/mol'), E0=(39.6583,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_6ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_6ClO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_N-3O-u1 + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_6ClO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_N-3O-u1 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_6ClO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 444, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R", - kinetics = ArrheniusBM(A=(23676,'m^3/(mol*s)'), n=0.689867, w0=(315136,'J/mol'), E0=(59743.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07224407338963691, var=14.518161969528013, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R - Total Standard Deviation in ln(k): 7.820100878605934"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_N-6ClO->O", + kinetics = ArrheniusBM(A=(6674.28,'m^3/(mol*s)'), n=0.996546, w0=(299.5,'kJ/mol'), E0=(54.1845,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_N-6ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_N-6ClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 7.820100878605934""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_N-6ClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 7.820100878605934 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_N-6ClO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 445, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(2.90905e-11,'m^3/(mol*s)'), n=5.10745, w0=(327000,'J/mol'), E0=(48483.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2418145222164146, var=4.425407795329621, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C - Total Standard Deviation in ln(k): 4.824865842510102"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C", + kinetics = ArrheniusBM(A=(7.82975e+06,'m^3/(mol*s)'), n=0.288307, w0=(299.5,'kJ/mol'), E0=(60.5164,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9502847154053109, var=10.164254102671496, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C + Total Standard Deviation in ln(k): 8.779031612538775"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 4.824865842510102""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C +Total Standard Deviation in ln(k): 8.779031612538775""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 4.824865842510102 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C +Total Standard Deviation in ln(k): 8.779031612538775 """, ) entry( index = 446, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.000188015,'m^3/(mol*s)'), n=3.18635, w0=(327000,'J/mol'), E0=(60447.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0032007629276661616, var=1.0299911987240895, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C - Total Standard Deviation in ln(k): 2.04261731692462"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1", + kinetics = ArrheniusBM(A=(5.47178e-05,'m^3/(mol*s)'), n=3.51961, w0=(299.5,'kJ/mol'), E0=(9.35005,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5987021156435502, var=7.8088741983006535, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1 + Total Standard Deviation in ln(k): 7.106381131547527"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 2.04261731692462""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1 +Total Standard Deviation in ln(k): 7.106381131547527""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C -Total Standard Deviation in ln(k): 2.04261731692462 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1 +Total Standard Deviation in ln(k): 7.106381131547527 """, ) entry( index = 447, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C", - kinetics = ArrheniusBM(A=(0.000141709,'m^3/(mol*s)'), n=3.34347, w0=(327000,'J/mol'), E0=(67808.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0010803452893020033, var=0.09744382221526766, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C - Total Standard Deviation in ln(k): 0.6285123978481912"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_5ClO->O", + kinetics = ArrheniusBM(A=(0.157359,'m^3/(mol*s)'), n=2.34331, w0=(299.5,'kJ/mol'), E0=(28.0811,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_5ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_5ClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C -Total Standard Deviation in ln(k): 0.6285123978481912""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_5ClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C -Total Standard Deviation in ln(k): 0.6285123978481912 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_5ClO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 448, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C", - kinetics = ArrheniusBM(A=(0.000303344,'m^3/(mol*s)'), n=2.9787, w0=(327000,'J/mol'), E0=(64217.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.015777799752177843, var=1.3809568105004677, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C - Total Standard Deviation in ln(k): 2.3954894723671676"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_N-5ClO->O", + kinetics = ArrheniusBM(A=(4.54705,'m^3/(mol*s)'), n=2.29539, w0=(299.5,'kJ/mol'), E0=(39.0368,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_N-5ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_N-5ClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C -Total Standard Deviation in ln(k): 2.3954894723671676""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_N-5ClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C -Total Standard Deviation in ln(k): 2.3954894723671676 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_N-5ClO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 449, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C", - kinetics = ArrheniusBM(A=(0.000127332,'m^3/(mol*s)'), n=3.32351, w0=(327000,'J/mol'), E0=(63946.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.011853097761675832, var=1.5826400416612756, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C - Total Standard Deviation in ln(k): 2.5517989688825007"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1", + kinetics = ArrheniusBM(A=(5.56074e+08,'m^3/(mol*s)'), n=-0.277201, w0=(299.5,'kJ/mol'), E0=(71.1798,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3916721853964625, var=21.12653886861374, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1 + Total Standard Deviation in ln(k): 10.198588058678457"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C -Total Standard Deviation in ln(k): 2.5517989688825007""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1 +Total Standard Deviation in ln(k): 10.198588058678457""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C -Total Standard Deviation in ln(k): 2.5517989688825007 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1 +Total Standard Deviation in ln(k): 10.198588058678457 """, ) entry( index = 450, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_N-3CCl->C", - kinetics = ArrheniusBM(A=(1130.32,'m^3/(mol*s)'), n=1.6362, w0=(283500,'J/mol'), E0=(42748,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_N-3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_N-3CCl->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_5ClO->O", + kinetics = ArrheniusBM(A=(290.458,'m^3/(mol*s)'), n=1.65322, w0=(299.5,'kJ/mol'), E0=(49.0121,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_5ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_5ClO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_N-3CCl->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_5ClO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_N-3CCl->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_5ClO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 451, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(1.64552e-12,'m^3/(mol*s)'), n=5.08844, w0=(299500,'J/mol'), E0=(10451,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12298135103417608, var=2.1269294907247347, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R - Total Standard Deviation in ln(k): 3.2327032713844672"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_N-5ClO->O", + kinetics = ArrheniusBM(A=(244.231,'m^3/(mol*s)'), n=1.41374, w0=(299.5,'kJ/mol'), E0=(60.5888,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_N-5ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_N-5ClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 3.2327032713844672""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_N-5ClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 3.2327032713844672 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_N-5ClO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 452, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.00117601,'m^3/(mol*s)'), n=2.72514, w0=(299500,'J/mol'), E0=(31090.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03507905107009192, var=0.18495333722780122, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R - Total Standard Deviation in ln(k): 0.9502987273201745"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C", + kinetics = ArrheniusBM(A=(7.41788e+10,'m^3/(mol*s)'), n=-0.920896, w0=(299.5,'kJ/mol'), E0=(75.3913,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6985940795707578, var=3.9122746919581557, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C + Total Standard Deviation in ln(k): 5.720521419578762"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 0.9502987273201745""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 5.720521419578762""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 0.9502987273201745 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C +Total Standard Deviation in ln(k): 5.720521419578762 """, ) entry( index = 453, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(7.47383e-08,'m^3/(mol*s)'), n=4.03904, w0=(299500,'J/mol'), E0=(21110.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C_Ext-3C-R_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C", + kinetics = ArrheniusBM(A=(1.36715e+10,'m^3/(mol*s)'), n=-0.776489, w0=(299.5,'kJ/mol'), E0=(68.5775,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9242793684352515, var=10.25656360672962, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C + Total Standard Deviation in ln(k): 8.74264850398006"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C +Total Standard Deviation in ln(k): 8.74264850398006""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C +Total Standard Deviation in ln(k): 8.74264850398006 """, ) entry( index = 454, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O", - kinetics = ArrheniusBM(A=(1.50953e+07,'m^3/(mol*s)'), n=-0.202874, w0=(299500,'J/mol'), E0=(61583.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.009391703132074774, var=19.544209976885266, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O - Total Standard Deviation in ln(k): 8.886297255606834"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R", + kinetics = ArrheniusBM(A=(9.10115e+09,'m^3/(mol*s)'), n=-0.834243, w0=(299.5,'kJ/mol'), E0=(68.6446,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.873917836177602, var=17.373868261261002, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R + Total Standard Deviation in ln(k): 10.551904681404517"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O -Total Standard Deviation in ln(k): 8.886297255606834""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R +Total Standard Deviation in ln(k): 10.551904681404517""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O -Total Standard Deviation in ln(k): 8.886297255606834 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R +Total Standard Deviation in ln(k): 10.551904681404517 """, ) entry( index = 455, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O", - kinetics = ArrheniusBM(A=(1.96676e-07,'m^3/(mol*s)'), n=3.78178, w0=(296818,'J/mol'), E0=(-5182.09,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6715222174120079, var=0.09247513080522006, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O - Total Standard Deviation in ln(k): 2.296876154378071"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_3O-u1", + kinetics = ArrheniusBM(A=(0.057352,'m^3/(mol*s)'), n=2.53406, w0=(299.5,'kJ/mol'), E0=(25.2986,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O -Total Standard Deviation in ln(k): 2.296876154378071""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O -Total Standard Deviation in ln(k): 2.296876154378071 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 456, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R", - kinetics = ArrheniusBM(A=(3.42264,'m^3/(mol*s)'), n=1.33562, w0=(299500,'J/mol'), E0=(65555.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04702374548669442, var=8.49320032522501, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R - Total Standard Deviation in ln(k): 5.9605687547180555"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_N-3O-u1", + kinetics = ArrheniusBM(A=(215.121,'m^3/(mol*s)'), n=1.19164, w0=(299.5,'kJ/mol'), E0=(49.1875,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_N-3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R -Total Standard Deviation in ln(k): 5.9605687547180555""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R -Total Standard Deviation in ln(k): 5.9605687547180555 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_Sp-5C-1C_Ext-5C-R_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 457, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->C", - kinetics = ArrheniusBM(A=(0.027169,'m^3/(mol*s)'), n=1.73665, w0=(299500,'J/mol'), E0=(50092.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C", + kinetics = ArrheniusBM(A=(6.09578e+11,'m^3/(mol*s)'), n=-1.11696, w0=(299.5,'kJ/mol'), E0=(82.991,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3913258853229997, var=9.688881981674491, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C + Total Standard Deviation in ln(k): 7.223363525281837"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C +Total Standard Deviation in ln(k): 7.223363525281837""", longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +""" +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C +Total Standard Deviation in ln(k): 7.223363525281837 """, ) entry( index = 458, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(0.0567875,'m^3/(mol*s)'), n=1.80944, w0=(299500,'J/mol'), E0=(58017.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_Ext-5C-R", + kinetics = ArrheniusBM(A=(71.082,'m^3/(mol*s)'), n=1.78047, w0=(299.5,'kJ/mol'), E0=(62.9922,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 459, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C", - kinetics = ArrheniusBM(A=(0.0159833,'m^3/(mol*s)'), n=2.03281, w0=(299500,'J/mol'), E0=(54087.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09924910259451426, var=8.093824075404298, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C - Total Standard Deviation in ln(k): 5.952770108291853"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_3O-u1", + kinetics = ArrheniusBM(A=(2.78211,'m^3/(mol*s)'), n=2.35512, w0=(299.5,'kJ/mol'), E0=(32.5454,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 5.952770108291853""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 5.952770108291853 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 460, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N-Sp-5BrCFINOPSSi-3C", - kinetics = ArrheniusBM(A=(0.00205139,'m^3/(mol*s)'), n=2.91659, w0=(299500,'J/mol'), E0=(57268.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N-Sp-5BrCFINOPSSi-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N-Sp-5BrCFINOPSSi-3C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_N-3O-u1", + kinetics = ArrheniusBM(A=(40.6724,'m^3/(mol*s)'), n=1.5243, w0=(299.5,'kJ/mol'), E0=(45.298,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N-Sp-5BrCFINOPSSi-3C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N-Sp-5BrCFINOPSSi-3C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->C_N-Sp-5C-1C_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 461, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O", - kinetics = ArrheniusBM(A=(0.0245699,'m^3/(mol*s)'), n=2.26037, w0=(299500,'J/mol'), E0=(44801.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0046254217501974304, var=0.3458674362593308, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O - Total Standard Deviation in ln(k): 1.1906162920370769"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(2.52225e+09,'m^3/(mol*s)'), n=-0.481706, w0=(299.5,'kJ/mol'), E0=(70.8927,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6517501315881978, var=3.833237990656589, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C + Total Standard Deviation in ln(k): 5.5625651347211855"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O -Total Standard Deviation in ln(k): 1.1906162920370769""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 5.5625651347211855""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O -Total Standard Deviation in ln(k): 1.1906162920370769 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C +Total Standard Deviation in ln(k): 5.5625651347211855 """, ) entry( index = 462, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_N-5BrCFINOPSSi->O", - kinetics = ArrheniusBM(A=(0.000495128,'m^3/(mol*s)'), n=2.66142, w0=(299500,'J/mol'), E0=(41881.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_N-5BrCFINOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_N-5BrCFINOPSSi->O + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_5BrClFINOPSSi->F", + kinetics = ArrheniusBM(A=(0.187594,'m^3/(mol*s)'), n=2.42669, w0=(299.5,'kJ/mol'), E0=(36.6677,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_5BrClFINOPSSi->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_5BrClFINOPSSi->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_N-5BrCFINOPSSi->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_5BrClFINOPSSi->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_N-5BrCFINOPSSi->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_5BrClFINOPSSi->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 463, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.000430651,'m^3/(mol*s)'), n=2.78666, w0=(299500,'J/mol'), E0=(58984,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F", + kinetics = ArrheniusBM(A=(1.5724e+10,'m^3/(mol*s)'), n=-0.710702, w0=(299.5,'kJ/mol'), E0=(73.2117,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6651727060532027, var=5.135165064173458, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F + Total Standard Deviation in ln(k): 6.2141988379125666"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F +Total Standard Deviation in ln(k): 6.2141988379125666""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F +Total Standard Deviation in ln(k): 6.2141988379125666 """, ) entry( index = 464, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.112234,'m^3/(mol*s)'), n=2.09111, w0=(299500,'J/mol'), E0=(45715.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.010344159293620139, var=2.805686560641288, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R - Total Standard Deviation in ln(k): 3.3839584440519825"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1", + kinetics = ArrheniusBM(A=(0.00146245,'m^3/(mol*s)'), n=3.12609, w0=(299.5,'kJ/mol'), E0=(21.9592,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6827319733529622, var=0.519999630815042, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1 + Total Standard Deviation in ln(k): 3.1610414780970713"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R -Total Standard Deviation in ln(k): 3.3839584440519825""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1 +Total Standard Deviation in ln(k): 3.1610414780970713""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R -Total Standard Deviation in ln(k): 3.3839584440519825 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1 +Total Standard Deviation in ln(k): 3.1610414780970713 """, ) entry( index = 465, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.0547955,'m^3/(mol*s)'), n=1.74792, w0=(299500,'J/mol'), E0=(53685.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O", + kinetics = ArrheniusBM(A=(0.00543344,'m^3/(mol*s)'), n=2.94383, w0=(299.5,'kJ/mol'), E0=(6.58228,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6461447167857034, var=1.4620930302901531, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O + Total Standard Deviation in ln(k): 4.047545481821978"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O +Total Standard Deviation in ln(k): 4.047545481821978""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O +Total Standard Deviation in ln(k): 4.047545481821978 """, ) entry( index = 466, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H", - kinetics = ArrheniusBM(A=(220.761,'m^3/(mol*s)'), n=1.59458, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_Sp-5O-1C", + kinetics = ArrheniusBM(A=(0.176621,'m^3/(mol*s)'), n=2.47253, w0=(299.5,'kJ/mol'), E0=(33.4675,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_Sp-5O-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_Sp-5O-1C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_Sp-5O-1C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_Sp-5O-1C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 467, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H", - kinetics = ArrheniusBM(A=(47.5838,'m^3/(mol*s)'), n=1.77045, w0=(272000,'J/mol'), E0=(13727.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11354911717072118, var=0.0006155904837598917, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H - Total Standard Deviation in ln(k): 0.3350389637946271"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_N-Sp-5O-1C", + kinetics = ArrheniusBM(A=(0.722892,'m^3/(mol*s)'), n=2.37337, w0=(299.5,'kJ/mol'), E0=(34.5908,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_N-Sp-5O-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_N-Sp-5O-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H -Total Standard Deviation in ln(k): 0.3350389637946271""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_N-Sp-5O-1C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H -Total Standard Deviation in ln(k): 0.3350389637946271 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_N-Sp-5O-1C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 468, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(3.56317e-09,'m^3/(mol*s)'), n=4.84597, w0=(377500,'J/mol'), E0=(6269.66,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.16923099446050444, var=0.42989422923808795, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R',), comment="""BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R - Total Standard Deviation in ln(k): 1.7396345156971387"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_N-5ClO->O", + kinetics = ArrheniusBM(A=(0.446215,'m^3/(mol*s)'), n=2.42573, w0=(299.5,'kJ/mol'), E0=(34.8346,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_N-5ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_N-5ClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R -Total Standard Deviation in ln(k): 1.7396345156971387""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_N-5ClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R -Total Standard Deviation in ln(k): 1.7396345156971387 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_N-5ClO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 469, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R_Ext-4C-R", - kinetics = ArrheniusBM(A=(30.3495,'m^3/(mol*s)'), n=1.95189, w0=(377500,'J/mol'), E0=(78264.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R_Ext-4C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1", + kinetics = ArrheniusBM(A=(940.006,'m^3/(mol*s)'), n=1.21749, w0=(299.5,'kJ/mol'), E0=(63.2529,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.32083809985135014, var=2.777310655401938, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1 + Total Standard Deviation in ln(k): 4.147070059218163"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1 +Total Standard Deviation in ln(k): 4.147070059218163""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_N-5R!H->Cl_Sp-5CFO-1C_5CFO->C_Ext-4C-R_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1 +Total Standard Deviation in ln(k): 4.147070059218163 """, ) entry( index = 470, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R", - kinetics = ArrheniusBM(A=(2771.65,'m^3/(mol*s)'), n=1.35855, w0=(377500,'J/mol'), E0=(58239.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0011516249778903095, var=6.154159275731674, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R - Total Standard Deviation in ln(k): 4.9761557157172875"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_5ClO->O", + kinetics = ArrheniusBM(A=(208.569,'m^3/(mol*s)'), n=1.5036, w0=(299.5,'kJ/mol'), E0=(62.3866,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_5ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_5ClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R -Total Standard Deviation in ln(k): 4.9761557157172875""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_5ClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R -Total Standard Deviation in ln(k): 4.9761557157172875 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_5ClO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 471, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C", - kinetics = ArrheniusBM(A=(24.8273,'m^3/(mol*s)'), n=1.88378, w0=(377500,'J/mol'), E0=(61645.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_N-5ClO->O", + kinetics = ArrheniusBM(A=(33.1951,'m^3/(mol*s)'), n=1.53476, w0=(299.5,'kJ/mol'), E0=(58.7069,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_N-5ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_N-5ClO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_N-5ClO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_N-3O-u1_N-5ClO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 472, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(17440.8,'m^3/(mol*s)'), n=0.915521, w0=(377500,'J/mol'), E0=(60370.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(3.19344e+07,'m^3/(mol*s)'), n=0.05728, w0=(299.5,'kJ/mol'), E0=(70.5696,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5961471610823028, var=2.5461422239195026, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl',), comment="""BM rule fitted to 15 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 4.696739916191951"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 15 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 4.696739916191951""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 15 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 4.696739916191951 """, ) entry( index = 473, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_5FO->O", - kinetics = ArrheniusBM(A=(185.874,'m^3/(mol*s)'), n=1.75948, w0=(377500,'J/mol'), E0=(71729.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_5FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_5FO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C", + kinetics = ArrheniusBM(A=(6.90488e+08,'m^3/(mol*s)'), n=-0.29046, w0=(299.5,'kJ/mol'), E0=(81.9176,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.48687213989410666, var=4.341822172535553, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C + Total Standard Deviation in ln(k): 5.400571243616051"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_5FO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C +Total Standard Deviation in ln(k): 5.400571243616051""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_5FO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C +Total Standard Deviation in ln(k): 5.400571243616051 """, ) entry( index = 474, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_N-5FO->O", - kinetics = ArrheniusBM(A=(84.18,'m^3/(mol*s)'), n=1.82792, w0=(377500,'J/mol'), E0=(63716.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_N-5FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_N-5FO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1", + kinetics = ArrheniusBM(A=(7.69795e+10,'m^3/(mol*s)'), n=-0.781775, w0=(299.5,'kJ/mol'), E0=(86.5993,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5399798940853445, var=16.697123782491353, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1 + Total Standard Deviation in ln(k): 9.54850477287158"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_N-5FO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1 +Total Standard Deviation in ln(k): 9.54850477287158""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Ext-1C-R_N-5FO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1 +Total Standard Deviation in ln(k): 9.54850477287158 """, ) entry( index = 475, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_5FO->O", - kinetics = ArrheniusBM(A=(52.0355,'m^3/(mol*s)'), n=1.85451, w0=(377500,'J/mol'), E0=(76275.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_5FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_5FO->O + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.13444,'m^3/(mol*s)'), n=2.35273, w0=(299.5,'kJ/mol'), E0=(40.1409,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_5FO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_5FO->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_3O-u1_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 476, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_N-5FO->O", - kinetics = ArrheniusBM(A=(40.2856,'m^3/(mol*s)'), n=1.90639, w0=(377500,'J/mol'), E0=(65898.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_N-5FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_N-5FO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1", + kinetics = ArrheniusBM(A=(7.15716e+09,'m^3/(mol*s)'), n=-0.676681, w0=(299.5,'kJ/mol'), E0=(85.6669,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5069983430382397, var=12.90078535766782, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1 + Total Standard Deviation in ln(k): 8.474405131815077"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_N-5FO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1 +Total Standard Deviation in ln(k): 8.474405131815077""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_N-5FO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1 +Total Standard Deviation in ln(k): 8.474405131815077 """, ) entry( index = 477, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R", - kinetics = ArrheniusBM(A=(6.6831e-18,'m^3/(mol*s)'), n=6.77359, w0=(377500,'J/mol'), E0=(-25245,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.22209298624590354, var=2.623546206583656, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R - Total Standard Deviation in ln(k): 3.8051650801685306"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1_Ext-1C-R", + kinetics = ArrheniusBM(A=(50.2678,'m^3/(mol*s)'), n=1.51875, w0=(299.5,'kJ/mol'), E0=(63.8677,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R -Total Standard Deviation in ln(k): 3.8051650801685306""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R -Total Standard Deviation in ln(k): 3.8051650801685306 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-3O-u1_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 478, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_6R!H->C", - kinetics = ArrheniusBM(A=(0.00141887,'m^3/(mol*s)'), n=2.48484, w0=(377500,'J/mol'), E0=(65659.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C", + kinetics = ArrheniusBM(A=(4.36804e+07,'m^3/(mol*s)'), n=0.00567964, w0=(299.5,'kJ/mol'), E0=(68.2277,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6506672427306956, var=2.7437112184116166, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C + Total Standard Deviation in ln(k): 4.95551591426435"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C +Total Standard Deviation in ln(k): 4.95551591426435""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C +Total Standard Deviation in ln(k): 4.95551591426435 """, ) entry( index = 479, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(0.000115063,'m^3/(mol*s)'), n=2.71663, w0=(377500,'J/mol'), E0=(44852.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_N-6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(5.5511e+08,'m^3/(mol*s)'), n=-0.255625, w0=(299.5,'kJ/mol'), E0=(69.1281,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8544204818645897, var=4.297260332739199, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R + Total Standard Deviation in ln(k): 6.302567742611591"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R +Total Standard Deviation in ln(k): 6.302567742611591""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R +Total Standard Deviation in ln(k): 6.302567742611591 """, ) entry( index = 480, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O", - kinetics = ArrheniusBM(A=(3.86512e-05,'m^3/(mol*s)'), n=3.18148, w0=(377500,'J/mol'), E0=(59686.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.012246755359862062, var=3.6963106529154115, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O - Total Standard Deviation in ln(k): 3.8850326370188215"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.11536e+06,'m^3/(mol*s)'), n=0.63546, w0=(299.5,'kJ/mol'), E0=(60.4738,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8845027802427224, var=1.3209423409764705, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 4.526456040664232"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O -Total Standard Deviation in ln(k): 3.8850326370188215""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 4.526456040664232""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O -Total Standard Deviation in ln(k): 3.8850326370188215 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 4.526456040664232 """, ) entry( index = 481, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_N-5CO->O", - kinetics = ArrheniusBM(A=(3.24197e-07,'m^3/(mol*s)'), n=3.47473, w0=(377500,'J/mol'), E0=(54197.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_N-5CO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_N-5CO->O + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_3O-u1", + kinetics = ArrheniusBM(A=(0.671582,'m^3/(mol*s)'), n=2.44318, w0=(299.5,'kJ/mol'), E0=(16.8125,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_N-5CO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_N-5CO->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 482, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R", - kinetics = ArrheniusBM(A=(0.004014,'m^3/(mol*s)'), n=2.48483, w0=(377500,'J/mol'), E0=(58218,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004263454747417353, var=1.5635386634433621, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R - Total Standard Deviation in ln(k): 2.5174638042457773"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1", + kinetics = ArrheniusBM(A=(49186.3,'m^3/(mol*s)'), n=1.01535, w0=(299.5,'kJ/mol'), E0=(58.3376,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.836560445980245, var=1.8523174573160006, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1 + Total Standard Deviation in ln(k): 4.830352499460802"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R -Total Standard Deviation in ln(k): 2.5174638042457773""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1 +Total Standard Deviation in ln(k): 4.830352499460802""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R -Total Standard Deviation in ln(k): 2.5174638042457773 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1 +Total Standard Deviation in ln(k): 4.830352499460802 """, ) entry( index = 483, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C", - kinetics = ArrheniusBM(A=(0.000869642,'m^3/(mol*s)'), n=2.59617, w0=(377500,'J/mol'), E0=(52044.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-1C-R", + kinetics = ArrheniusBM(A=(26.7714,'m^3/(mol*s)'), n=1.82744, w0=(299.5,'kJ/mol'), E0=(36.6659,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 484, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(0.312416,'m^3/(mol*s)'), n=1.69659, w0=(377500,'J/mol'), E0=(49915.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-4C-R", + kinetics = ArrheniusBM(A=(48.9307,'m^3/(mol*s)'), n=1.947, w0=(299.5,'kJ/mol'), E0=(63.2204,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_N-6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 485, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.00346267,'m^3/(mol*s)'), n=2.45062, w0=(377500,'J/mol'), E0=(60623.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.025666391813760008, var=1.4357686729071073, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R - Total Standard Deviation in ln(k): 2.466633460161851"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.19735e+10,'m^3/(mol*s)'), n=-0.874524, w0=(299.5,'kJ/mol'), E0=(74.6831,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6799593649508333, var=19.82194648401196, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 10.633890977530923"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 2.466633460161851""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 10.633890977530923""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 2.466633460161851 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 10.633890977530923 """, ) entry( index = 486, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_6R!H->C", - kinetics = ArrheniusBM(A=(0.000166848,'m^3/(mol*s)'), n=2.71783, w0=(377500,'J/mol'), E0=(56997.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_3O-u1", + kinetics = ArrheniusBM(A=(0.558006,'m^3/(mol*s)'), n=2.23525, w0=(299.5,'kJ/mol'), E0=(37.6334,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 487, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(7.19971e-05,'m^3/(mol*s)'), n=3.05189, w0=(377500,'J/mol'), E0=(58434.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0026625192547315023, var=2.1691094933399926, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C - Total Standard Deviation in ln(k): 2.9592429152632334"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_N-3O-u1", + kinetics = ArrheniusBM(A=(34.7818,'m^3/(mol*s)'), n=1.42177, w0=(299.5,'kJ/mol'), E0=(55.3509,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_N-3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C -Total Standard Deviation in ln(k): 2.9592429152632334""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C -Total Standard Deviation in ln(k): 2.9592429152632334 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_N-4BrCFINOPSSi->C_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 488, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.000554304,'m^3/(mol*s)'), n=2.72146, w0=(377500,'J/mol'), E0=(55665.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(230747,'m^3/(mol*s)'), n=0.617371, w0=(299.5,'kJ/mol'), E0=(60.826,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4915454707497373, var=6.345279126883097, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R + Total Standard Deviation in ln(k): 6.284933951901126"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 6.284933951901126""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_5R!H->F_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 6.284933951901126 """, ) entry( index = 489, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F_Ext-3C-R", - kinetics = ArrheniusBM(A=(4.04932e-06,'m^3/(mol*s)'), n=3.26105, w0=(377500,'J/mol'), E0=(41974.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F_Ext-3C-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_3O-u1", + kinetics = ArrheniusBM(A=(0.316045,'m^3/(mol*s)'), n=2.33519, w0=(299.5,'kJ/mol'), E0=(30.8454,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F_Ext-3C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_4CFO->F_Ext-3C-R_N-5R!H->F_Ext-3C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 490, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C", - kinetics = ArrheniusBM(A=(52.6319,'m^3/(mol*s)'), n=1.37633, w0=(377500,'J/mol'), E0=(66897.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07771694622863495, var=1.14627050650708, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C - Total Standard Deviation in ln(k): 2.341618737598739"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_N-3O-u1", + kinetics = ArrheniusBM(A=(0.0877805,'m^3/(mol*s)'), n=2.41884, w0=(299.5,'kJ/mol'), E0=(46.173,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_N-3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C -Total Standard Deviation in ln(k): 2.341618737598739""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C -Total Standard Deviation in ln(k): 2.341618737598739 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-4BrCFINOPSSi-R_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 491, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_N-4CO->C", - kinetics = ArrheniusBM(A=(8.88686e-05,'m^3/(mol*s)'), n=3.02721, w0=(377500,'J/mol'), E0=(42645.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_N-4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_N-4CO->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.0961606,'m^3/(mol*s)'), n=2.45743, w0=(299.5,'kJ/mol'), E0=(49.4284,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_N-4CO->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_N-4CO->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 492, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C", - kinetics = ArrheniusBM(A=(0.00335891,'m^3/(mol*s)'), n=2.58664, w0=(377500,'J/mol'), E0=(61882.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0015265106518631804, var=0.025371659229652257, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C - Total Standard Deviation in ln(k): 0.32315935349922"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.11085e+07,'m^3/(mol*s)'), n=0.0660297, w0=(299.5,'kJ/mol'), E0=(70.7063,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1039335839408819, var=16.869547896515282, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 8.495098868453654"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C -Total Standard Deviation in ln(k): 0.32315935349922""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 8.495098868453654""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C -Total Standard Deviation in ln(k): 0.32315935349922 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 8.495098868453654 """, ) entry( index = 493, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(0.0235932,'m^3/(mol*s)'), n=2.3902, w0=(377500,'J/mol'), E0=(54542.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_N-5R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_3O-u1", + kinetics = ArrheniusBM(A=(0.0415779,'m^3/(mol*s)'), n=2.65327, w0=(299.5,'kJ/mol'), E0=(44.0733,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_N-5R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 494, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(8.14379e-05,'m^3/(mol*s)'), n=3.22757, w0=(327000,'J/mol'), E0=(60388.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_Ext-1C-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_N-3O-u1", + kinetics = ArrheniusBM(A=(0.00435304,'m^3/(mol*s)'), n=2.58838, w0=(299.5,'kJ/mol'), E0=(46.115,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_N-4BrCFINOPSSi->C_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 495, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_7R!H->C", - kinetics = ArrheniusBM(A=(2.50944e-06,'m^3/(mol*s)'), n=3.29154, w0=(327000,'J/mol'), E0=(41347.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_7R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_3O-u1", + kinetics = ArrheniusBM(A=(0.104392,'m^3/(mol*s)'), n=2.92687, w0=(299.5,'kJ/mol'), E0=(33.8378,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_7R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_7R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_3O-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 496, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(2.97135e-06,'m^3/(mol*s)'), n=3.55842, w0=(327000,'J/mol'), E0=(56449.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_N-7R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_N-3O-u1", + kinetics = ArrheniusBM(A=(10.5404,'m^3/(mol*s)'), n=2.14943, w0=(299.5,'kJ/mol'), E0=(69.675,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_N-7R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->F_Ext-1C-R_N-7R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 497, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.10313e+11,'m^3/(mol*s)'), n=-1.73732, w0=(327000,'J/mol'), E0=(86267.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16970762460859162, var=9.223631066282126, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R - Total Standard Deviation in ln(k): 6.514867991754647"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O", + kinetics = ArrheniusBM(A=(81678.3,'m^3/(mol*s)'), n=0.693333, w0=(322.579,'kJ/mol'), E0=(76.9173,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5447242644194065, var=7.039466687342751, Tref=1000.0, N=48, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O',), comment="""BM rule fitted to 48 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O + Total Standard Deviation in ln(k): 6.687615695865357"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 6.514867991754647""", + shortDesc = """BM rule fitted to 48 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O +Total Standard Deviation in ln(k): 6.687615695865357""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 6.514867991754647 +BM rule fitted to 48 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O +Total Standard Deviation in ln(k): 6.687615695865357 """, ) entry( index = 498, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R", - kinetics = ArrheniusBM(A=(69.4029,'m^3/(mol*s)'), n=1.03123, w0=(327000,'J/mol'), E0=(74361.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1267130345163794, var=5.737890490630677, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R - Total Standard Deviation in ln(k): 5.120495660066896"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_3CClF->F", + kinetics = ArrheniusBM(A=(1430.74,'m^3/(mol*s)'), n=1.46983, w0=(288.77,'kJ/mol'), E0=(17.7251,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_3CClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_3CClF->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 5.120495660066896""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_3CClF->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 5.120495660066896 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_3CClF->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 499, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C", - kinetics = ArrheniusBM(A=(8.70581e-05,'m^3/(mol*s)'), n=2.78977, w0=(327000,'J/mol'), E0=(66038.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01598606041054954, var=3.4905854283770563, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C - Total Standard Deviation in ln(k): 3.785634275336158"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F", + kinetics = ArrheniusBM(A=(87979.8,'m^3/(mol*s)'), n=0.678272, w0=(323.298,'kJ/mol'), E0=(78.1266,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5464023501332972, var=5.637661397806192, Tref=1000.0, N=47, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F',), comment="""BM rule fitted to 47 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F + Total Standard Deviation in ln(k): 6.132865084147238"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C -Total Standard Deviation in ln(k): 3.785634275336158""", + shortDesc = """BM rule fitted to 47 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F +Total Standard Deviation in ln(k): 6.132865084147238""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C -Total Standard Deviation in ln(k): 3.785634275336158 +BM rule fitted to 47 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F +Total Standard Deviation in ln(k): 6.132865084147238 """, ) entry( index = 500, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C", - kinetics = ArrheniusBM(A=(2.65851e-05,'m^3/(mol*s)'), n=2.68716, w0=(327000,'J/mol'), E0=(46503.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R", + kinetics = ArrheniusBM(A=(126828,'m^3/(mol*s)'), n=0.632351, w0=(323.217,'kJ/mol'), E0=(78.2647,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5631654369039731, var=5.755688937231928, Tref=1000.0, N=46, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R',), comment="""BM rule fitted to 46 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R + Total Standard Deviation in ln(k): 6.224551854746981"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 46 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R +Total Standard Deviation in ln(k): 6.224551854746981""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 46 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R +Total Standard Deviation in ln(k): 6.224551854746981 """, ) entry( index = 501, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_6R!H->C", - kinetics = ArrheniusBM(A=(5.6833e-08,'m^3/(mol*s)'), n=4.04124, w0=(327000,'J/mol'), E0=(55605.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(7456.47,'m^3/(mol*s)'), n=0.968475, w0=(321.78,'kJ/mol'), E0=(71.6176,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5367524010153673, var=7.659890854831162, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl',), comment="""BM rule fitted to 25 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl + Total Standard Deviation in ln(k): 6.897030729156332"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 25 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl +Total Standard Deviation in ln(k): 6.897030729156332""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 25 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl +Total Standard Deviation in ln(k): 6.897030729156332 """, ) entry( index = 502, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_N-6R!H->C", - kinetics = ArrheniusBM(A=(2.19448e-05,'m^3/(mol*s)'), n=3.35979, w0=(327000,'J/mol'), E0=(61032.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_N-6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R", + kinetics = ArrheniusBM(A=(11697.6,'m^3/(mol*s)'), n=0.906805, w0=(321.562,'kJ/mol'), E0=(71.5325,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5524602564148487, var=8.012077947142831, Tref=1000.0, N=24, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 24 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R + Total Standard Deviation in ln(k): 7.062616862053271"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 24 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 7.062616862053271""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_5BrCFINOPSSi->O_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 24 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 7.062616862053271 """, ) entry( index = 503, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F", - kinetics = ArrheniusBM(A=(0.00082385,'m^3/(mol*s)'), n=2.68492, w0=(327000,'J/mol'), E0=(60060.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.013639845513329722, var=6.65702229363011, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F - Total Standard Deviation in ln(k): 5.206729232782531"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(2.34173e+06,'m^3/(mol*s)'), n=0.226418, w0=(316.125,'kJ/mol'), E0=(68.4143,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5720212149748917, var=13.10327459104541, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl',), comment="""BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl + Total Standard Deviation in ln(k): 8.694068584593932"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F -Total Standard Deviation in ln(k): 5.206729232782531""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl +Total Standard Deviation in ln(k): 8.694068584593932""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F -Total Standard Deviation in ln(k): 5.206729232782531 +BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl +Total Standard Deviation in ln(k): 8.694068584593932 """, ) entry( index = 504, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_N-5CF->F", - kinetics = ArrheniusBM(A=(8.51382e-08,'m^3/(mol*s)'), n=3.50006, w0=(327000,'J/mol'), E0=(56984.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_N-5CF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_N-5CF->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R", + kinetics = ArrheniusBM(A=(8.18824e+06,'m^3/(mol*s)'), n=0.0608693, w0=(315.136,'kJ/mol'), E0=(68.4453,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5931893668614321, var=14.54369289367868, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R + Total Standard Deviation in ln(k): 9.13572211885295"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_N-5CF->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 9.13572211885295""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_N-5CF->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R +Total Standard Deviation in ln(k): 9.13572211885295 """, ) entry( index = 505, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R", - kinetics = ArrheniusBM(A=(8.64884e-07,'m^3/(mol*s)'), n=3.81209, w0=(327000,'J/mol'), E0=(51809.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.040416048844219385, var=1.6183821905418572, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R - Total Standard Deviation in ln(k): 2.6518846445795092"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F", + kinetics = ArrheniusBM(A=(2.44893e+14,'m^3/(mol*s)'), n=-1.68563, w0=(305.25,'kJ/mol'), E0=(77.8405,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6286649657296021, var=87.5872712319382, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F + Total Standard Deviation in ln(k): 20.341489187401013"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 2.6518846445795092""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F +Total Standard Deviation in ln(k): 20.341489187401013""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 2.6518846445795092 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F +Total Standard Deviation in ln(k): 20.341489187401013 """, ) entry( index = 506, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl", - kinetics = ArrheniusBM(A=(8.22643e-05,'m^3/(mol*s)'), n=3.18139, w0=(327000,'J/mol'), E0=(53718.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004491684296420335, var=0.06842548686099835, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl - Total Standard Deviation in ln(k): 0.5356895686626414"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_3CCl->C", + kinetics = ArrheniusBM(A=(0.0228759,'m^3/(mol*s)'), n=2.75, w0=(327,'kJ/mol'), E0=(54.6342,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_3CCl->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl -Total Standard Deviation in ln(k): 0.5356895686626414""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_3CCl->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl -Total Standard Deviation in ln(k): 0.5356895686626414 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_3CCl->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 507, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl", - kinetics = ArrheniusBM(A=(0.000758851,'m^3/(mol*s)'), n=2.6134, w0=(327000,'J/mol'), E0=(56903.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.013326294221134611, var=11.66409188397504, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl - Total Standard Deviation in ln(k): 6.880201384684057"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_N-3CCl->C", + kinetics = ArrheniusBM(A=(8392.38,'m^3/(mol*s)'), n=1.46983, w0=(283.5,'kJ/mol'), E0=(28.2271,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_N-3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_N-3CCl->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl -Total Standard Deviation in ln(k): 6.880201384684057""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_N-3CCl->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl -Total Standard Deviation in ln(k): 6.880201384684057 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_N-3CCl->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 508, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br", - kinetics = ArrheniusBM(A=(6.07137e-05,'m^3/(mol*s)'), n=3.23507, w0=(327000,'J/mol'), E0=(62094.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0017943508312125444, var=1.8155054532096786, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br - Total Standard Deviation in ln(k): 2.705702368806504"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F", + kinetics = ArrheniusBM(A=(1830.25,'m^3/(mol*s)'), n=1.01897, w0=(317.333,'kJ/mol'), E0=(61.2678,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.49257550097802566, var=9.788750664824684, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F + Total Standard Deviation in ln(k): 7.509837350537778"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br -Total Standard Deviation in ln(k): 2.705702368806504""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F +Total Standard Deviation in ln(k): 7.509837350537778""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br -Total Standard Deviation in ln(k): 2.705702368806504 +BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F +Total Standard Deviation in ln(k): 7.509837350537778 """, ) entry( index = 509, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br", - kinetics = ArrheniusBM(A=(0.00631513,'m^3/(mol*s)'), n=2.38245, w0=(327000,'J/mol'), E0=(65613.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01915347299479003, var=4.586430142145006, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br - Total Standard Deviation in ln(k): 4.341455389246147"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl", + kinetics = ArrheniusBM(A=(1.5463e-06,'m^3/(mol*s)'), n=3.83136, w0=(305.25,'kJ/mol'), E0=(9.89539,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.23842130783882798, var=9.682831764422724, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl + Total Standard Deviation in ln(k): 6.83723254176537"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br -Total Standard Deviation in ln(k): 4.341455389246147""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl +Total Standard Deviation in ln(k): 6.83723254176537""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br -Total Standard Deviation in ln(k): 4.341455389246147 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl +Total Standard Deviation in ln(k): 6.83723254176537 """, ) entry( index = 510, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.59038,'m^3/(mol*s)'), n=1.43836, w0=(327000,'J/mol'), E0=(59099,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06684288139738132, var=4.004366603873951, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 4.179604967025601"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_3CCl->C", + kinetics = ArrheniusBM(A=(0.0287047,'m^3/(mol*s)'), n=2.77954, w0=(327,'kJ/mol'), E0=(52.6899,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_3CCl->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 4.179604967025601""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_3CCl->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 4.179604967025601 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_3CCl->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 511, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.00751368,'m^3/(mol*s)'), n=1.99102, w0=(327000,'J/mol'), E0=(61357.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02214310399640412, var=11.414691157707741, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R - Total Standard Deviation in ln(k): 6.828760650145386"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_N-3CCl->C", + kinetics = ArrheniusBM(A=(212391,'m^3/(mol*s)'), n=0.469006, w0=(283.5,'kJ/mol'), E0=(29.0904,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_N-3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_N-3CCl->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R -Total Standard Deviation in ln(k): 6.828760650145386""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_N-3CCl->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R -Total Standard Deviation in ln(k): 6.828760650145386 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_N-3CCl->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 512, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_4BrCO->C", - kinetics = ArrheniusBM(A=(0.00178376,'m^3/(mol*s)'), n=2.34747, w0=(327000,'J/mol'), E0=(66060.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_4BrCO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_4BrCO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl", + kinetics = ArrheniusBM(A=(193.653,'m^3/(mol*s)'), n=1.23766, w0=(320.786,'kJ/mol'), E0=(63.3768,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4877576724575427, var=6.740053833010311, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl + Total Standard Deviation in ln(k): 6.43013754504343"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_4BrCO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl +Total Standard Deviation in ln(k): 6.43013754504343""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_4BrCO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl +Total Standard Deviation in ln(k): 6.43013754504343 """, ) entry( index = 513, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_N-4BrCO->C", - kinetics = ArrheniusBM(A=(0.00204844,'m^3/(mol*s)'), n=2.00995, w0=(327000,'J/mol'), E0=(73933.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_N-4BrCO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_N-4BrCO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R", + kinetics = ArrheniusBM(A=(19.3468,'m^3/(mol*s)'), n=1.61853, w0=(318.3,'kJ/mol'), E0=(59.23,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.46635580469945387, var=6.880919969428898, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R + Total Standard Deviation in ln(k): 6.430470617706964"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_N-4BrCO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R +Total Standard Deviation in ln(k): 6.430470617706964""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_N-4BrCO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R +Total Standard Deviation in ln(k): 6.430470617706964 """, ) entry( index = 514, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C", - kinetics = ArrheniusBM(A=(0.00092309,'m^3/(mol*s)'), n=2.85351, w0=(327000,'J/mol'), E0=(73155.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0048783426610703225, var=0.39556529395673684, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C - Total Standard Deviation in ln(k): 1.273114855948801"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C", + kinetics = ArrheniusBM(A=(0.0938456,'m^3/(mol*s)'), n=2.29843, w0=(327,'kJ/mol'), E0=(61.5047,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.40675169216592416, var=2.029598165523891, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C + Total Standard Deviation in ln(k): 3.8780142786372425"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C -Total Standard Deviation in ln(k): 1.273114855948801""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C +Total Standard Deviation in ln(k): 3.8780142786372425""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C -Total Standard Deviation in ln(k): 1.273114855948801 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C +Total Standard Deviation in ln(k): 3.8780142786372425 """, ) entry( index = 515, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(5.62705e-06,'m^3/(mol*s)'), n=3.21493, w0=(327000,'J/mol'), E0=(70401.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.005705093171151363, var=4.244091390269874, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C - Total Standard Deviation in ln(k): 4.144327761179358"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R", + kinetics = ArrheniusBM(A=(0.0131534,'m^3/(mol*s)'), n=2.77065, w0=(327,'kJ/mol'), E0=(66.2049,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.41879006532127905, var=0.0404166830511143, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R + Total Standard Deviation in ln(k): 1.4552662978535011"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C -Total Standard Deviation in ln(k): 4.144327761179358""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R +Total Standard Deviation in ln(k): 1.4552662978535011""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C -Total Standard Deviation in ln(k): 4.144327761179358 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R +Total Standard Deviation in ln(k): 1.4552662978535011 """, ) entry( index = 516, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C", - kinetics = ArrheniusBM(A=(0.0152471,'m^3/(mol*s)'), n=2.47636, w0=(327000,'J/mol'), E0=(72659,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01325755230977195, var=0.11457385808383035, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C - Total Standard Deviation in ln(k): 0.7118884060066712"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_7R!H->F", + kinetics = ArrheniusBM(A=(0.0167469,'m^3/(mol*s)'), n=2.76768, w0=(327,'kJ/mol'), E0=(67.5973,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_7R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_7R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C -Total Standard Deviation in ln(k): 0.7118884060066712""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_7R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C -Total Standard Deviation in ln(k): 0.7118884060066712 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_7R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 517, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_N-4CO->C", - kinetics = ArrheniusBM(A=(7.07718e-05,'m^3/(mol*s)'), n=3.38784, w0=(327000,'J/mol'), E0=(70126.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_N-4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_N-4CO->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_N-7R!H->F", + kinetics = ArrheniusBM(A=(0.0102091,'m^3/(mol*s)'), n=2.77509, w0=(327,'kJ/mol'), E0=(64.7972,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_N-7R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_N-7R!H->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_N-4CO->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_N-7R!H->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_N-4CO->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_N-7R!H->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 518, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_5R!H->C", - kinetics = ArrheniusBM(A=(0.00423821,'m^3/(mol*s)'), n=2.23356, w0=(327000,'J/mol'), E0=(67079.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_5R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_7R!H->C", + kinetics = ArrheniusBM(A=(0.00133416,'m^3/(mol*s)'), n=2.78212, w0=(327,'kJ/mol'), E0=(54.1157,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_5R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 519, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(4.6121,'m^3/(mol*s)'), n=2.01077, w0=(327000,'J/mol'), E0=(72876.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.008426724208837088, var=0.4944011300536491, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C - Total Standard Deviation in ln(k): 1.4307753539470824"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_N-7R!H->C", + kinetics = ArrheniusBM(A=(0.208167,'m^3/(mol*s)'), n=1.78944, w0=(327,'kJ/mol'), E0=(51.3384,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C -Total Standard Deviation in ln(k): 1.4307753539470824""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C -Total Standard Deviation in ln(k): 1.4307753539470824 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 520, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R", - kinetics = ArrheniusBM(A=(2.68906e+11,'m^3/(mol*s)'), n=-1.42097, w0=(299500,'J/mol'), E0=(68353.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.5316007770156629, var=7.77830872230957, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R - Total Standard Deviation in ln(k): 6.9268101819187935"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_N-3CCl->C", + kinetics = ArrheniusBM(A=(1.71214e+06,'m^3/(mol*s)'), n=0.133752, w0=(283.5,'kJ/mol'), E0=(38.2833,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_N-3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_N-3CCl->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R -Total Standard Deviation in ln(k): 6.9268101819187935""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_N-3CCl->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R -Total Standard Deviation in ln(k): 6.9268101819187935 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_N-3CCl->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 521, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C", - kinetics = ArrheniusBM(A=(19.9098,'m^3/(mol*s)'), n=1.76121, w0=(299500,'J/mol'), E0=(36353.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3707181430981072e-16, var=0.0031729214271064565, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C - Total Standard Deviation in ln(k): 0.11292410266393599"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C", + kinetics = ArrheniusBM(A=(0.602197,'m^3/(mol*s)'), n=1.79841, w0=(327,'kJ/mol'), E0=(68.2397,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C -Total Standard Deviation in ln(k): 0.11292410266393599""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C -Total Standard Deviation in ln(k): 0.11292410266393599 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 522, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C", - kinetics = ArrheniusBM(A=(6.0846e+07,'m^3/(mol*s)'), n=-0.200472, w0=(299500,'J/mol'), E0=(67937.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10094688934033727, var=4.9928017519875025, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C - Total Standard Deviation in ln(k): 4.7331313722433"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C", + kinetics = ArrheniusBM(A=(0.21934,'m^3/(mol*s)'), n=1.76817, w0=(327,'kJ/mol'), E0=(52.2986,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C -Total Standard Deviation in ln(k): 4.7331313722433""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C -Total Standard Deviation in ln(k): 4.7331313722433 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 523, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_3O-u1", - kinetics = ArrheniusBM(A=(1.57952,'m^3/(mol*s)'), n=2.43229, w0=(299500,'J/mol'), E0=(29816.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(0.00269788,'m^3/(mol*s)'), n=2.82941, w0=(327,'kJ/mol'), E0=(63.8103,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.406934140565805, var=2.948343106823439, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl',), comment="""BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl + Total Standard Deviation in ln(k): 4.464726059089124"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 4.464726059089124""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 12 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 4.464726059089124 """, ) entry( index = 524, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_N-3O-u1", - kinetics = ArrheniusBM(A=(398.23,'m^3/(mol*s)'), n=1.63639, w0=(299500,'J/mol'), E0=(54798.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_N-3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.00113213,'m^3/(mol*s)'), n=2.91006, w0=(327,'kJ/mol'), E0=(63.5156,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.427004733774016, var=4.3931835353227005, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 5.274785412158763"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 5.274785412158763""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_6R!H->C_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 5.274785412158763 """, ) entry( index = 525, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_6ClO->O", - kinetics = ArrheniusBM(A=(4.69543,'m^3/(mol*s)'), n=2.03929, w0=(299500,'J/mol'), E0=(45777.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_6ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_6ClO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(9.27378e-05,'m^3/(mol*s)'), n=3.07065, w0=(327,'kJ/mol'), E0=(57.2404,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4254862951485422, var=10.750432183590208, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R + Total Standard Deviation in ln(k): 7.6421566823565605"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_6ClO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 7.6421566823565605""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_6ClO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 7.6421566823565605 """, ) entry( index = 526, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_N-6ClO->O", - kinetics = ArrheniusBM(A=(6674.28,'m^3/(mol*s)'), n=0.996546, w0=(299500,'J/mol'), E0=(59537.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_N-6ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_N-6ClO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C", + kinetics = ArrheniusBM(A=(0.018601,'m^3/(mol*s)'), n=2.15643, w0=(327,'kJ/mol'), E0=(64.3949,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.553790851545538, var=4.008010777497536, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C + Total Standard Deviation in ln(k): 5.404917318685679"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_N-6ClO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C +Total Standard Deviation in ln(k): 5.404917318685679""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_5CClO->C_N-6R!H->C_N-6ClO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C +Total Standard Deviation in ln(k): 5.404917318685679 """, ) entry( index = 527, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_5ClO->O", - kinetics = ArrheniusBM(A=(0.157359,'m^3/(mol*s)'), n=2.34331, w0=(299500,'J/mol'), E0=(34188.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_5ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_5ClO->O + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C_Ext-5C-R", + kinetics = ArrheniusBM(A=(0.168083,'m^3/(mol*s)'), n=1.8024, w0=(327,'kJ/mol'), E0=(68.2519,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_5ClO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_5ClO->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 528, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_N-5ClO->O", - kinetics = ArrheniusBM(A=(4.54705,'m^3/(mol*s)'), n=2.29539, w0=(299500,'J/mol'), E0=(43737.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_N-5ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_N-5ClO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(0.00446736,'m^3/(mol*s)'), n=2.84309, w0=(327,'kJ/mol'), E0=(60.0223,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4567555409143319, var=8.331293979910841, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C + Total Standard Deviation in ln(k): 6.934090501527358"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_N-5ClO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C +Total Standard Deviation in ln(k): 6.934090501527358""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_3O-u1_N-5ClO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C +Total Standard Deviation in ln(k): 6.934090501527358 """, ) entry( index = 529, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_5ClO->O", - kinetics = ArrheniusBM(A=(290.458,'m^3/(mol*s)'), n=1.65322, w0=(299500,'J/mol'), E0=(51387.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_5ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_5ClO->O + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_6BrClFINOPSSi->O", + kinetics = ArrheniusBM(A=(0.00416182,'m^3/(mol*s)'), n=2.75776, w0=(327,'kJ/mol'), E0=(62.9722,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_6BrClFINOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_6BrClFINOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_5ClO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_6BrClFINOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_5ClO->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_6BrClFINOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 530, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_N-5ClO->O", - kinetics = ArrheniusBM(A=(244.231,'m^3/(mol*s)'), n=1.41374, w0=(299500,'J/mol'), E0=(64203,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_N-5ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_N-5ClO->O + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_N-6BrClFINOPSSi->O", + kinetics = ArrheniusBM(A=(0.0184071,'m^3/(mol*s)'), n=2.76105, w0=(327,'kJ/mol'), E0=(58.5254,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_N-6BrClFINOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_N-6BrClFINOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_N-5ClO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_N-6BrClFINOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->C_N-3O-u1_N-5ClO->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_N-6BrClFINOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 531, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_Sp-5O-1C", - kinetics = ArrheniusBM(A=(0.176621,'m^3/(mol*s)'), n=2.47253, w0=(299500,'J/mol'), E0=(43850.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_Sp-5O-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_Sp-5O-1C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R", + kinetics = ArrheniusBM(A=(0.00539879,'m^3/(mol*s)'), n=2.86527, w0=(327,'kJ/mol'), E0=(69.4087,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5262427687359987, var=2.045381680363714, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R + Total Standard Deviation in ln(k): 4.189326789588217"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_Sp-5O-1C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R +Total Standard Deviation in ln(k): 4.189326789588217""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_Sp-5O-1C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R +Total Standard Deviation in ln(k): 4.189326789588217 """, ) entry( index = 532, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_N-Sp-5O-1C", - kinetics = ArrheniusBM(A=(0.722892,'m^3/(mol*s)'), n=2.37337, w0=(299500,'J/mol'), E0=(39683.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_N-Sp-5O-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_N-Sp-5O-1C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Sp-5C-1C", + kinetics = ArrheniusBM(A=(0.0056062,'m^3/(mol*s)'), n=2.84217, w0=(327,'kJ/mol'), E0=(73.1711,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Sp-5C-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Sp-5C-1C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_N-Sp-5O-1C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Sp-5C-1C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->C_N-5BrClFINOPSSi->F_3O-u1_5ClO->O_N-Sp-5O-1C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Sp-5C-1C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 533, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-1C-R", - kinetics = ArrheniusBM(A=(26.7714,'m^3/(mol*s)'), n=1.82744, w0=(299500,'J/mol'), E0=(46180.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-1C-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-Sp-5C-1C", + kinetics = ArrheniusBM(A=(0.0141769,'m^3/(mol*s)'), n=2.76355, w0=(327,'kJ/mol'), E0=(66.7329,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-Sp-5C-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-Sp-5C-1C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-Sp-5C-1C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-Sp-5C-1C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 534, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-4C-R", - kinetics = ArrheniusBM(A=(48.9307,'m^3/(mol*s)'), n=1.947, w0=(299500,'J/mol'), E0=(69755.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-4C-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Sp-5C-1C", + kinetics = ArrheniusBM(A=(0.00472731,'m^3/(mol*s)'), n=2.8542, w0=(327,'kJ/mol'), E0=(73.0828,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Sp-5C-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Sp-5C-1C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-4C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Sp-5C-1C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=1C_Ext-1C-R_4BrCFINOPSSi->C_N-3O-u1_Ext-4C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Sp-5C-1C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 535, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F", - kinetics = ArrheniusBM(A=(1.84584e+17,'m^3/(mol*s)'), n=-2.71954, w0=(305250,'J/mol'), E0=(77669.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09670136353310002, var=81.99922959941304, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F - Total Standard Deviation in ln(k): 18.396531197686027"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_N-Sp-5C-1C", + kinetics = ArrheniusBM(A=(0.0351245,'m^3/(mol*s)'), n=2.66451, w0=(327,'kJ/mol'), E0=(64.9314,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_N-Sp-5C-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_N-Sp-5C-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F -Total Standard Deviation in ln(k): 18.396531197686027""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_N-Sp-5C-1C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F -Total Standard Deviation in ln(k): 18.396531197686027 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_N-Sp-5C-1C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 536, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F", - kinetics = ArrheniusBM(A=(0.0183448,'m^3/(mol*s)'), n=2.40872, w0=(317333,'J/mol'), E0=(48736,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12262372124177995, var=10.312728099511025, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F - Total Standard Deviation in ln(k): 6.745993081913186"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.00998293,'m^3/(mol*s)'), n=2.72141, w0=(327,'kJ/mol'), E0=(63.9385,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3616109244300033, var=0.9457673997761912, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 2.858186516825833"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F -Total Standard Deviation in ln(k): 6.745993081913186""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 2.858186516825833""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F -Total Standard Deviation in ln(k): 6.745993081913186 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 2.858186516825833 """, ) entry( index = 537, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.59132e-28,'m^3/(mol*s)'), n=10.0565, w0=(327000,'J/mol'), E0=(6106.78,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12427451511698356, var=11.008776079220768, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R - Total Standard Deviation in ln(k): 6.963853404542852"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C", + kinetics = ArrheniusBM(A=(0.00638277,'m^3/(mol*s)'), n=2.75958, w0=(327,'kJ/mol'), E0=(63.6855,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.37904084491358475, var=1.390577818302298, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C + Total Standard Deviation in ln(k): 3.316402938742185"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R -Total Standard Deviation in ln(k): 6.963853404542852""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C +Total Standard Deviation in ln(k): 3.316402938742185""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R -Total Standard Deviation in ln(k): 6.963853404542852 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C +Total Standard Deviation in ln(k): 3.316402938742185 """, ) entry( index = 538, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R", - kinetics = ArrheniusBM(A=(6.19596e-05,'m^3/(mol*s)'), n=3.36562, w0=(327000,'J/mol'), E0=(65231.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0010531440489724964, var=1.5165851534632764, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R - Total Standard Deviation in ln(k): 2.4714715622218555"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00896417,'m^3/(mol*s)'), n=2.72355, w0=(327,'kJ/mol'), E0=(61.0513,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3073583091199936, var=0.05405634822057568, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R + Total Standard Deviation in ln(k): 1.2383583870386454"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R -Total Standard Deviation in ln(k): 2.4714715622218555""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R +Total Standard Deviation in ln(k): 1.2383583870386454""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R -Total Standard Deviation in ln(k): 2.4714715622218555 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R +Total Standard Deviation in ln(k): 1.2383583870386454 """, ) entry( index = 539, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Sp-5C-1C", - kinetics = ArrheniusBM(A=(0.00472731,'m^3/(mol*s)'), n=2.8542, w0=(327000,'J/mol'), E0=(75064.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Sp-5C-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Sp-5C-1C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_5FO->O", + kinetics = ArrheniusBM(A=(0.0117958,'m^3/(mol*s)'), n=2.7472, w0=(327,'kJ/mol'), E0=(64.4082,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_5FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_5FO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Sp-5C-1C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_5FO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Sp-5C-1C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_5FO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 540, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_N-Sp-5C-1C", - kinetics = ArrheniusBM(A=(0.0378904,'m^3/(mol*s)'), n=2.66351, w0=(327000,'J/mol'), E0=(68135,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_N-Sp-5C-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_N-Sp-5C-1C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_N-5FO->O", + kinetics = ArrheniusBM(A=(0.00615345,'m^3/(mol*s)'), n=2.71255, w0=(327,'kJ/mol'), E0=(57.6127,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_N-5FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_N-5FO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_N-Sp-5C-1C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_N-5FO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_N-Sp-5C-1C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_N-5FO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 541, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C", - kinetics = ArrheniusBM(A=(4.31904e-05,'m^3/(mol*s)'), n=3.35456, w0=(327000,'J/mol'), E0=(59370.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.011532587001041648, var=1.563168874424618, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C - Total Standard Deviation in ln(k): 2.5354315050104765"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C", + kinetics = ArrheniusBM(A=(0.0090139,'m^3/(mol*s)'), n=2.78658, w0=(327,'kJ/mol'), E0=(63.1361,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C -Total Standard Deviation in ln(k): 2.5354315050104765""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C -Total Standard Deviation in ln(k): 2.5354315050104765 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 542, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C", - kinetics = ArrheniusBM(A=(0.0090139,'m^3/(mol*s)'), n=2.78658, w0=(327000,'J/mol'), E0=(65454.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(1.29938e+06,'m^3/(mol*s)'), n=0.362445, w0=(324.929,'kJ/mol'), E0=(85.0221,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5700782131168316, var=4.194504145568811, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl',), comment="""BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 5.538152715425382"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 5.538152715425382""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_N-Sp-5FO-1C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 21 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 5.538152715425382 """, ) entry( index = 543, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.00717719,'m^3/(mol*s)'), n=2.80408, w0=(327000,'J/mol'), E0=(70434.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C_Ext-1C-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C", + kinetics = ArrheniusBM(A=(725.803,'m^3/(mol*s)'), n=1.0218, w0=(327,'kJ/mol'), E0=(53.6626,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 544, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R", - kinetics = ArrheniusBM(A=(0.000185212,'m^3/(mol*s)'), n=3.05362, w0=(327000,'J/mol'), E0=(64817.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.018784091115384365, var=2.07480876421275, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R - Total Standard Deviation in ln(k): 2.9348560046460626"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C", + kinetics = ArrheniusBM(A=(750202,'m^3/(mol*s)'), n=0.444428, w0=(324.825,'kJ/mol'), E0=(85.3214,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5861628612104686, var=4.469721248236337, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C',), comment="""BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C + Total Standard Deviation in ln(k): 5.711124829131921"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R -Total Standard Deviation in ln(k): 2.9348560046460626""", + shortDesc = """BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C +Total Standard Deviation in ln(k): 5.711124829131921""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R -Total Standard Deviation in ln(k): 2.9348560046460626 +BM rule fitted to 20 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C +Total Standard Deviation in ln(k): 5.711124829131921 """, ) entry( index = 545, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.00666669,'m^3/(mol*s)'), n=2.45517, w0=(327000,'J/mol'), E0=(57089.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.758164782697057e-05, var=0.009391293821763817, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R - Total Standard Deviation in ln(k): 0.19437067251157095"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.291839,'m^3/(mol*s)'), n=2.20908, w0=(327,'kJ/mol'), E0=(71.1358,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.48781788117053365, var=1.4715785193528592, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C',), comment="""BM rule fitted to 13 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 3.657589848162542"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R -Total Standard Deviation in ln(k): 0.19437067251157095""", + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 3.657589848162542""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R -Total Standard Deviation in ln(k): 0.19437067251157095 +BM rule fitted to 13 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 3.657589848162542 """, ) entry( index = 546, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(5.92936e-05,'m^3/(mol*s)'), n=3.40391, w0=(327000,'J/mol'), E0=(57708,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.011835072555620416, var=2.7751872901510297, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R - Total Standard Deviation in ln(k): 3.3694031563702156"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C", + kinetics = ArrheniusBM(A=(0.0084201,'m^3/(mol*s)'), n=2.83508, w0=(327,'kJ/mol'), E0=(71.6904,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3209668851146146, var=0.11174125365987567, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C + Total Standard Deviation in ln(k): 1.476586710150149"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.3694031563702156""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C +Total Standard Deviation in ln(k): 1.476586710150149""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.3694031563702156 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C +Total Standard Deviation in ln(k): 1.476586710150149 """, ) entry( index = 547, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C", - kinetics = ArrheniusBM(A=(0.000590108,'m^3/(mol*s)'), n=3.10871, w0=(327000,'J/mol'), E0=(72444.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0005762316498945033, var=0.5137139763873364, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C - Total Standard Deviation in ln(k): 1.4383184892420449"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00717719,'m^3/(mol*s)'), n=2.80408, w0=(327,'kJ/mol'), E0=(69.1391,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C -Total Standard Deviation in ln(k): 1.4383184892420449""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C -Total Standard Deviation in ln(k): 1.4383184892420449 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_Sp-4C=1C_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 548, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_N-Sp-4BrFO-1C", - kinetics = ArrheniusBM(A=(0.0105112,'m^3/(mol*s)'), n=2.86655, w0=(327000,'J/mol'), E0=(71590.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_N-Sp-4BrFO-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_N-Sp-4BrFO-1C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C", + kinetics = ArrheniusBM(A=(0.109606,'m^3/(mol*s)'), n=2.29733, w0=(327,'kJ/mol'), E0=(69.2983,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4991498227146935, var=1.6010532598277762, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C + Total Standard Deviation in ln(k): 3.79079137220463"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_N-Sp-4BrFO-1C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C +Total Standard Deviation in ln(k): 3.79079137220463""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_N-Sp-4BrFO-1C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C +Total Standard Deviation in ln(k): 3.79079137220463 """, ) entry( index = 549, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(8.02649e-14,'m^3/(mol*s)'), n=5.47731, w0=(299500,'J/mol'), E0=(5343.85,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10327277343801901, var=5.117461924800162, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 4.794552510548998"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.0700804,'m^3/(mol*s)'), n=2.35734, w0=(327,'kJ/mol'), E0=(69.7758,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.48649003834888416, var=2.36219749130288, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R + Total Standard Deviation in ln(k): 4.303502740849482"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.794552510548998""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R +Total Standard Deviation in ln(k): 4.303502740849482""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.794552510548998 +BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R +Total Standard Deviation in ln(k): 4.303502740849482 """, ) entry( index = 550, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F", - kinetics = ArrheniusBM(A=(4.60523e-05,'m^3/(mol*s)'), n=3.14472, w0=(299500,'J/mol'), E0=(22767.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C", + kinetics = ArrheniusBM(A=(0.115806,'m^3/(mol*s)'), n=2.39936, w0=(327,'kJ/mol'), E0=(70.2342,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4637961184448076, var=0.519052059902285, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C + Total Standard Deviation in ln(k): 2.6096336338462236"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C +Total Standard Deviation in ln(k): 2.6096336338462236""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C +Total Standard Deviation in ln(k): 2.6096336338462236 """, ) entry( index = 551, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F", - kinetics = ArrheniusBM(A=(4.26272e-05,'m^3/(mol*s)'), n=3.13411, w0=(299500,'J/mol'), E0=(24203.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07391047925475314, var=0.10655074060176453, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F - Total Standard Deviation in ln(k): 0.840092569576954"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.170253,'m^3/(mol*s)'), n=2.36486, w0=(327,'kJ/mol'), E0=(69.3579,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4995632027167773, var=0.5386804132987032, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R + Total Standard Deviation in ln(k): 2.7265562466463757"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F -Total Standard Deviation in ln(k): 0.840092569576954""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 2.7265562466463757""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F -Total Standard Deviation in ln(k): 0.840092569576954 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 2.7265562466463757 """, ) entry( index = 552, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(6.20565e-06,'m^3/(mol*s)'), n=3.17637, w0=(299500,'J/mol'), E0=(23479.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O_Ext-3C-R_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.03354,'m^3/(mol*s)'), n=2.10434, w0=(327,'kJ/mol'), E0=(66.4655,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6101842157162864, var=0.06360067258694051, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R + Total Standard Deviation in ln(k): 2.038703793028195"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.038703793028195""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R +Total Standard Deviation in ln(k): 2.038703793028195 """, ) entry( index = 553, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O", - kinetics = ArrheniusBM(A=(1.12386e-09,'m^3/(mol*s)'), n=4.51687, w0=(299500,'J/mol'), E0=(9672.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.012780955507016026, var=0.2726412336191488, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O - Total Standard Deviation in ln(k): 1.0788865473568694"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.0560356,'m^3/(mol*s)'), n=2.48678, w0=(327,'kJ/mol'), E0=(65.0993,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O -Total Standard Deviation in ln(k): 1.0788865473568694""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O -Total Standard Deviation in ln(k): 1.0788865473568694 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 554, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_N-1FO->O", - kinetics = ArrheniusBM(A=(0.00135502,'m^3/(mol*s)'), n=2.64458, w0=(288770,'J/mol'), E0=(11892.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_N-1FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_N-1FO->O + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.727634,'m^3/(mol*s)'), n=1.97706, w0=(327,'kJ/mol'), E0=(67.7967,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_N-1FO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_N-1FO->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 555, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C", - kinetics = ArrheniusBM(A=(7.25794e-05,'m^3/(mol*s)'), n=2.83709, w0=(299500,'J/mol'), E0=(53785.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.002181999163932156, var=3.940713576849172, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C - Total Standard Deviation in ln(k): 3.9851282481050263"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.0372743,'m^3/(mol*s)'), n=2.2617, w0=(327,'kJ/mol'), E0=(69.2319,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5272173391068671, var=4.215055823942805, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C + Total Standard Deviation in ln(k): 5.4405083039214555"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C -Total Standard Deviation in ln(k): 3.9851282481050263""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C +Total Standard Deviation in ln(k): 5.4405083039214555""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C -Total Standard Deviation in ln(k): 3.9851282481050263 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C +Total Standard Deviation in ln(k): 5.4405083039214555 """, ) entry( index = 556, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(0.00890658,'m^3/(mol*s)'), n=1.76738, w0=(299500,'J/mol'), E0=(58819.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_N-7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.0132465,'m^3/(mol*s)'), n=2.47066, w0=(327,'kJ/mol'), E0=(71.2684,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5444421483579307, var=14.484281741882423, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R + Total Standard Deviation in ln(k): 8.997610128289072"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 8.997610128289072""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 8.997610128289072 """, ) entry( index = 557, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C", - kinetics = ArrheniusBM(A=(1.69473e-12,'m^3/(mol*s)'), n=4.91954, w0=(299500,'J/mol'), E0=(6177.65,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1534907768906506, var=3.2327755144969657, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C - Total Standard Deviation in ln(k): 3.9901530070465836"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.21039,'m^3/(mol*s)'), n=1.87409, w0=(327,'kJ/mol'), E0=(71.2622,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C -Total Standard Deviation in ln(k): 3.9901530070465836""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C -Total Standard Deviation in ln(k): 3.9901530070465836 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 558, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C", - kinetics = ArrheniusBM(A=(12.64,'m^3/(mol*s)'), n=1.16704, w0=(299500,'J/mol'), E0=(72538,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.004236215765055897, var=30.91165747769297, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C - Total Standard Deviation in ln(k): 11.156620581340114"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(5.45881,'m^3/(mol*s)'), n=1.72833, w0=(327,'kJ/mol'), E0=(64.1868,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6668251766443749, var=0.4874012594220295, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R + Total Standard Deviation in ln(k): 3.0750284733801854"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C -Total Standard Deviation in ln(k): 11.156620581340114""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R +Total Standard Deviation in ln(k): 3.0750284733801854""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C -Total Standard Deviation in ln(k): 11.156620581340114 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R +Total Standard Deviation in ln(k): 3.0750284733801854 """, ) entry( index = 559, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_6R!H->C", - kinetics = ArrheniusBM(A=(0.00054819,'m^3/(mol*s)'), n=2.65512, w0=(299500,'J/mol'), E0=(36457.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(32.2266,'m^3/(mol*s)'), n=1.4911, w0=(327,'kJ/mol'), E0=(62.7471,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 560, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_N-6R!H->C", - kinetics = ArrheniusBM(A=(4.61982,'m^3/(mol*s)'), n=1.59815, w0=(299500,'J/mol'), E0=(48938,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_N-6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(3.48116e+11,'m^3/(mol*s)'), n=-1.04557, w0=(320.786,'kJ/mol'), E0=(96.3549,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5561321037705129, var=9.3306365504243, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 7.520998787403335"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 7.520998787403335""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 7.520998787403335 """, ) entry( index = 561, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.000447245,'m^3/(mol*s)'), n=2.63852, w0=(299500,'J/mol'), E0=(32744.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C", + kinetics = ArrheniusBM(A=(0.00732469,'m^3/(mol*s)'), n=2.83145, w0=(327,'kJ/mol'), E0=(67.0508,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.273748444817242, var=1.5509305540597231, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C + Total Standard Deviation in ln(k): 3.1844343024533375"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C +Total Standard Deviation in ln(k): 3.1844343024533375""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C +Total Standard Deviation in ln(k): 3.1844343024533375 """, ) entry( index = 562, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(153.79,'m^3/(mol*s)'), n=1.59378, w0=(272000,'J/mol'), E0=(16090.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Sp-5R!H-4R!H - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.0197756,'m^3/(mol*s)'), n=2.69586, w0=(327,'kJ/mol'), E0=(62.4235,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3790307505357223, var=2.790161373972543, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R + Total Standard Deviation in ln(k): 4.301003164837129"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R +Total Standard Deviation in ln(k): 4.301003164837129""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R +Total Standard Deviation in ln(k): 4.301003164837129 """, ) entry( index = 563, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-Sp-5R!H-4R!H", - kinetics = ArrheniusBM(A=(234.788,'m^3/(mol*s)'), n=1.5918, w0=(272000,'J/mol'), E0=(27200,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-Sp-5R!H-4R!H - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.0174418,'m^3/(mol*s)'), n=2.72596, w0=(327,'kJ/mol'), E0=(60.84,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.40694941113664906, var=8.354594070392489, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 6.8170353100515495"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 6.8170353100515495""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-Sp-5R!H-4R!H -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 6.8170353100515495 """, ) entry( index = 564, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R", - kinetics = ArrheniusBM(A=(3.44069e-10,'m^3/(mol*s)'), n=5.1577, w0=(377500,'J/mol'), E0=(26342.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.18057989634763746, var=0.2351099251571485, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R - Total Standard Deviation in ln(k): 1.4257769865158252"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_4BrFO->Br", + kinetics = ArrheniusBM(A=(0.00779837,'m^3/(mol*s)'), n=2.71484, w0=(327,'kJ/mol'), E0=(62.0205,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_4BrFO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_4BrFO->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R -Total Standard Deviation in ln(k): 1.4257769865158252""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_4BrFO->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R -Total Standard Deviation in ln(k): 1.4257769865158252 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_4BrFO->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 565, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C", - kinetics = ArrheniusBM(A=(41.157,'m^3/(mol*s)'), n=1.86255, w0=(377500,'J/mol'), E0=(59848.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_N-4BrFO->Br", + kinetics = ArrheniusBM(A=(0.13656,'m^3/(mol*s)'), n=2.58117, w0=(327,'kJ/mol'), E0=(61.0047,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_N-4BrFO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_N-4BrFO->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_N-4BrFO->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_N-4BrFO->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 566, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(163.845,'m^3/(mol*s)'), n=1.8839, w0=(377500,'J/mol'), E0=(57829.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C", + kinetics = ArrheniusBM(A=(0.00252818,'m^3/(mol*s)'), n=2.9418, w0=(327,'kJ/mol'), E0=(73.2931,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1498645969993785, var=0.9009307548383979, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C + Total Standard Deviation in ln(k): 2.279386068920475"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C +Total Standard Deviation in ln(k): 2.279386068920475""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_N-4R!H->C_4BrClFO->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C +Total Standard Deviation in ln(k): 2.279386068920475 """, ) entry( index = 567, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C", - kinetics = ArrheniusBM(A=(9.73123e-07,'m^3/(mol*s)'), n=3.44059, w0=(377500,'J/mol'), E0=(63842.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.17465372727007103, var=0.041649242317018935, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C - Total Standard Deviation in ln(k): 0.8479577219916961"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_4BrFO->O", + kinetics = ArrheniusBM(A=(0.00435666,'m^3/(mol*s)'), n=2.88851, w0=(327,'kJ/mol'), E0=(71.8059,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_4BrFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_4BrFO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C -Total Standard Deviation in ln(k): 0.8479577219916961""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_4BrFO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C -Total Standard Deviation in ln(k): 0.8479577219916961 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_4BrFO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 568, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(8.3526e-20,'m^3/(mol*s)'), n=7.3285, w0=(377500,'J/mol'), E0=(1435.77,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03416737245189578, var=5.421781891473801, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C - Total Standard Deviation in ln(k): 4.7538171804015334"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_N-4BrFO->O", + kinetics = ArrheniusBM(A=(0.00300542,'m^3/(mol*s)'), n=2.90586, w0=(327,'kJ/mol'), E0=(75.5573,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_N-4BrFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_N-4BrFO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C -Total Standard Deviation in ln(k): 4.7538171804015334""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_N-4BrFO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C -Total Standard Deviation in ln(k): 4.7538171804015334 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_N-4BrFO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 569, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_6R!H->C", - kinetics = ArrheniusBM(A=(6.12995e-05,'m^3/(mol*s)'), n=2.9629, w0=(377500,'J/mol'), E0=(37681.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_N-Sp-4BrFO-1C", + kinetics = ArrheniusBM(A=(0.0105112,'m^3/(mol*s)'), n=2.86655, w0=(327,'kJ/mol'), E0=(69.7521,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_N-Sp-4BrFO-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_N-Sp-4BrFO-1C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_N-Sp-4BrFO-1C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_N-Sp-4BrFO-1C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 570, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_N-6R!H->C", - kinetics = ArrheniusBM(A=(0.0131926,'m^3/(mol*s)'), n=2.28677, w0=(377500,'J/mol'), E0=(62877.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_N-6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_N-3CCl->C", + kinetics = ArrheniusBM(A=(1130.32,'m^3/(mol*s)'), n=1.6362, w0=(283.5,'kJ/mol'), E0=(35.6344,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_N-3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_N-3CCl->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_N-6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_N-3CCl->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3C_N-5BrCFINOPSSi->F_Ext-3C-R_5CO->O_N-6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_N-3CCl->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 571, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C", - kinetics = ArrheniusBM(A=(0.0035867,'m^3/(mol*s)'), n=2.3426, w0=(377500,'J/mol'), E0=(52313.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0", + kinetics = ArrheniusBM(A=(5.26481e+25,'m^3/(mol*s)'), n=-5.19439, w0=(315.214,'kJ/mol'), E0=(122.068,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.0247727405454432, var=13.938876701231193, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0',), comment="""BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0 + Total Standard Deviation in ln(k): 10.059445215282057"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0 +Total Standard Deviation in ln(k): 10.059445215282057""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0 +Total Standard Deviation in ln(k): 10.059445215282057 """, ) entry( index = 572, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(0.000395983,'m^3/(mol*s)'), n=2.7051, w0=(377500,'J/mol'), E0=(46914.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R", + kinetics = ArrheniusBM(A=(8.81746e+27,'m^3/(mol*s)'), n=-5.76298, w0=(317,'kJ/mol'), E0=(124.723,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1022530618571327, var=12.563778849089344, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R + Total Standard Deviation in ln(k): 9.875347978624365"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 9.875347978624365""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-Sp-5BrCFINOPSSi-3C_5BrCFINOPSSi->C_Ext-5C-R_Ext-5C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R +Total Standard Deviation in ln(k): 9.875347978624365 """, ) entry( index = 573, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(0.014512,'m^3/(mol*s)'), n=2.23618, w0=(377500,'J/mol'), E0=(63759.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.017288378696116016, var=0.9247898788284611, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R - Total Standard Deviation in ln(k): 1.9713115919329525"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(6.36534e+11,'m^3/(mol*s)'), n=-1.14551, w0=(327,'kJ/mol'), E0=(95.9307,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7235196411097009, var=8.661118763863497, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 7.71777952048597"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 1.9713115919329525""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 7.71777952048597""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 1.9713115919329525 +BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 7.71777952048597 """, ) entry( index = 574, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C_Ext-4BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(0.000173475,'m^3/(mol*s)'), n=2.83304, w0=(377500,'J/mol'), E0=(46337,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C_Ext-4BrCFINOPSSi-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(1.39587e+10,'m^3/(mol*s)'), n=-0.686648, w0=(327,'kJ/mol'), E0=(93.0034,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6639069358398655, var=10.441835163482438, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C + Total Standard Deviation in ln(k): 8.146174439351991"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C +Total Standard Deviation in ln(k): 8.146174439351991""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-4BrCFINOPSSi-R_N-6R!H->C_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C +Total Standard Deviation in ln(k): 8.146174439351991 """, ) entry( index = 575, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C", - kinetics = ArrheniusBM(A=(0.00129363,'m^3/(mol*s)'), n=2.78526, w0=(377500,'J/mol'), E0=(57233.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.009442785061186669, var=2.622079199560084, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C - Total Standard Deviation in ln(k): 3.269960113794612"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O", + kinetics = ArrheniusBM(A=(3.88279e+11,'m^3/(mol*s)'), n=-1.08656, w0=(327,'kJ/mol'), E0=(81.1083,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8566447784126505, var=10.493198559347489, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O + Total Standard Deviation in ln(k): 8.646353637536201"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C -Total Standard Deviation in ln(k): 3.269960113794612""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O +Total Standard Deviation in ln(k): 8.646353637536201""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C -Total Standard Deviation in ln(k): 3.269960113794612 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O +Total Standard Deviation in ln(k): 8.646353637536201 """, ) entry( index = 576, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_N-Sp-5C-3C", - kinetics = ArrheniusBM(A=(0.0443652,'m^3/(mol*s)'), n=2.13654, w0=(377500,'J/mol'), E0=(55189,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_N-Sp-5C-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_N-Sp-5C-3C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(3409.25,'m^3/(mol*s)'), n=1.21062, w0=(327,'kJ/mol'), E0=(45.3737,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5161522691026467, var=2.329664483611597, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R + Total Standard Deviation in ln(k): 4.356739951772849"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_N-Sp-5C-3C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 4.356739951772849""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_N-Sp-5C-3C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 4.356739951772849 """, ) entry( index = 577, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_6R!H->C", - kinetics = ArrheniusBM(A=(0.0343176,'m^3/(mol*s)'), n=2.1924, w0=(377500,'J/mol'), E0=(57920.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C", + kinetics = ArrheniusBM(A=(6386.97,'m^3/(mol*s)'), n=1.06381, w0=(327,'kJ/mol'), E0=(19.4601,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 578, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_N-6R!H->C", - kinetics = ArrheniusBM(A=(0.0395088,'m^3/(mol*s)'), n=2.19468, w0=(377500,'J/mol'), E0=(60231.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_N-6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.0343304,'m^3/(mol*s)'), n=2.71102, w0=(327,'kJ/mol'), E0=(41.4246,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_N-6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrCFINOPSSi-3C_Sp-4BrCFINOPSSi=3C_4BrCFINOPSSi->C_Ext-4C-R_Sp-5R!H-4C_Ext-4C-R_5R!H->C_N-6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_4R!H->O_Ext-1C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 579, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(5.61542e+11,'m^3/(mol*s)'), n=-1.82653, w0=(327000,'J/mol'), E0=(85717.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08933987895480945, var=28.997990045243558, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 11.019926714717096"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O", + kinetics = ArrheniusBM(A=(0.0029073,'m^3/(mol*s)'), n=2.93284, w0=(327,'kJ/mol'), E0=(75.9187,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9252912942817241, var=11.564801302400848, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O + Total Standard Deviation in ln(k): 9.142367105468631"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 11.019926714717096""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O +Total Standard Deviation in ln(k): 9.142367105468631""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 11.019926714717096 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O +Total Standard Deviation in ln(k): 9.142367105468631 """, ) entry( index = 580, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Sp-7R!H-1C", - kinetics = ArrheniusBM(A=(3.65285e-05,'m^3/(mol*s)'), n=2.3486, w0=(327000,'J/mol'), E0=(36625.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Sp-7R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Sp-7R!H-1C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.0146577,'m^3/(mol*s)'), n=2.68594, w0=(327,'kJ/mol'), E0=(84.4248,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2623534998053151, var=0.45833181103501913, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R + Total Standard Deviation in ln(k): 2.016389457165503"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Sp-7R!H-1C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 2.016389457165503""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Sp-7R!H-1C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_Sp-4R!H-1C_N-4R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 2.016389457165503 """, ) entry( index = 581, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_N-Sp-7R!H-1C", - kinetics = ArrheniusBM(A=(2.58609e-06,'m^3/(mol*s)'), n=3.6814, w0=(327000,'J/mol'), E0=(58662.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_N-Sp-7R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_N-Sp-7R!H-1C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_N-Sp-4R!H-1C", + kinetics = ArrheniusBM(A=(0.171123,'m^3/(mol*s)'), n=2.55484, w0=(327,'kJ/mol'), E0=(46.499,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_N-Sp-4R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_N-Sp-4R!H-1C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_N-Sp-7R!H-1C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_N-Sp-4R!H-1C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_N-Sp-7R!H-1C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_3BrCClFINOPSSi->C_N-Sp-4R!H-1C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 582, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R", - kinetics = ArrheniusBM(A=(12110.6,'m^3/(mol*s)'), n=0.263079, w0=(327000,'J/mol'), E0=(80194,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.13249860811733777, var=10.351919138919147, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R - Total Standard Deviation in ln(k): 6.783025586967024"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(6.05133e+27,'m^3/(mol*s)'), n=-5.70336, w0=(299.5,'kJ/mol'), E0=(99.5126,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.0081260609803866, var=13.791603779397537, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 9.977974450542987"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R -Total Standard Deviation in ln(k): 6.783025586967024""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 9.977974450542987""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R -Total Standard Deviation in ln(k): 6.783025586967024 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 9.977974450542987 """, ) entry( index = 583, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(4.07553e-07,'m^3/(mol*s)'), n=3.64601, w0=(327000,'J/mol'), E0=(55969.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(157.231,'m^3/(mol*s)'), n=1.7152, w0=(299.5,'kJ/mol'), E0=(48.1681,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 584, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R", - kinetics = ArrheniusBM(A=(4.99796e-08,'m^3/(mol*s)'), n=3.80643, w0=(327000,'J/mol'), E0=(57983.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.043936944444036966, var=2.2145488249803615, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R - Total Standard Deviation in ln(k): 3.093712819383289"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_3O-u1", + kinetics = ArrheniusBM(A=(6.64531e+26,'m^3/(mol*s)'), n=-5.44595, w0=(299.5,'kJ/mol'), E0=(-50.8493,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R -Total Standard Deviation in ln(k): 3.093712819383289""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R -Total Standard Deviation in ln(k): 3.093712819383289 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 585, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.000306951,'m^3/(mol*s)'), n=2.72173, w0=(327000,'J/mol'), E0=(58367.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005285904319878661, var=8.000020612674026, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R - Total Standard Deviation in ln(k): 5.683535542394534"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1", + kinetics = ArrheniusBM(A=(1.30895e+17,'m^3/(mol*s)'), n=-2.683, w0=(299.5,'kJ/mol'), E0=(70.5002,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6392766547354837, var=25.68076122806406, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1 + Total Standard Deviation in ln(k): 11.765456100965302"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R -Total Standard Deviation in ln(k): 5.683535542394534""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1 +Total Standard Deviation in ln(k): 11.765456100965302""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R -Total Standard Deviation in ln(k): 5.683535542394534 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1 +Total Standard Deviation in ln(k): 11.765456100965302 """, ) entry( index = 586, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_6R!H->C", - kinetics = ArrheniusBM(A=(4.11859e-07,'m^3/(mol*s)'), n=3.98655, w0=(327000,'J/mol'), E0=(51657.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.04579e+17,'m^3/(mol*s)'), n=-2.74234, w0=(299.5,'kJ/mol'), E0=(2.63076,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_Ext-1C-R_N-3BrCClFINOPSSi->C_N-3O-u1_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 587, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_N-6R!H->C", - kinetics = ArrheniusBM(A=(5.5308e-07,'m^3/(mol*s)'), n=3.71151, w0=(327000,'J/mol'), E0=(52252.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_N-6R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.164051,'m^3/(mol*s)'), n=1.82992, w0=(327,'kJ/mol'), E0=(76.3746,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_3BrCClFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_N-6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_3BrCClFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_N-6R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_3BrCClFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 588, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->Br", - kinetics = ArrheniusBM(A=(9.20334e-05,'m^3/(mol*s)'), n=3.18628, w0=(327000,'J/mol'), E0=(57638.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.121158,'m^3/(mol*s)'), n=2.34554, w0=(299.5,'kJ/mol'), E0=(39.8957,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.43132246679206304, var=0.028484641302594885, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 1.4220718195722521"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 1.4220718195722521""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_6R!H->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 1.4220718195722521 """, ) entry( index = 589, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br", - kinetics = ArrheniusBM(A=(1.69419e-08,'m^3/(mol*s)'), n=4.32008, w0=(327000,'J/mol'), E0=(47886.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.19250416686639124, var=2.085933304659664, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br - Total Standard Deviation in ln(k): 3.3790696673601297"""), + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_3O-u1", + kinetics = ArrheniusBM(A=(0.241972,'m^3/(mol*s)'), n=2.245, w0=(299.5,'kJ/mol'), E0=(37.7343,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br -Total Standard Deviation in ln(k): 3.3790696673601297""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br -Total Standard Deviation in ln(k): 3.3790696673601297 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 590, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_7R!H->C", - kinetics = ArrheniusBM(A=(0.000570337,'m^3/(mol*s)'), n=2.91943, w0=(327000,'J/mol'), E0=(54032.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_7R!H->C + label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_N-3O-u1", + kinetics = ArrheniusBM(A=(5.81832,'m^3/(mol*s)'), n=1.87825, w0=(299.5,'kJ/mol'), E0=(49.87,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_7R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_7R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_N-1C-u0_N-3BrCClFINOPSSi->C_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 591, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(0.00164798,'m^3/(mol*s)'), n=2.87921, w0=(327000,'J/mol'), E0=(62421,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_N-7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C", + kinetics = ArrheniusBM(A=(7.66883e+07,'m^3/(mol*s)'), n=-0.371934, w0=(287.987,'kJ/mol'), E0=(67.0844,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06881624814975101, var=10.66572616573068, Tref=1000.0, N=90, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C',), comment="""BM rule fitted to 90 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C + Total Standard Deviation in ln(k): 6.72005383497381"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 90 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C +Total Standard Deviation in ln(k): 6.72005383497381""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->Cl_Ext-1C-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 90 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C +Total Standard Deviation in ln(k): 6.72005383497381 """, ) entry( index = 592, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(2.06492e-05,'m^3/(mol*s)'), n=3.25636, w0=(327000,'J/mol'), E0=(53125.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=5.3821454089912284e-05, var=0.9929280368368195, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C - Total Standard Deviation in ln(k): 1.997769023588688"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R", + kinetics = ArrheniusBM(A=(5.28706e+12,'m^3/(mol*s)'), n=-1.85469, w0=(293.883,'kJ/mol'), E0=(84.5585,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.13003086769965233, var=7.546744098647174, Tref=1000.0, N=67, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 67 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 5.833986208014332"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C -Total Standard Deviation in ln(k): 1.997769023588688""", + shortDesc = """BM rule fitted to 67 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 5.833986208014332""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C -Total Standard Deviation in ln(k): 1.997769023588688 +BM rule fitted to 67 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R +Total Standard Deviation in ln(k): 5.833986208014332 """, ) entry( index = 593, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.0210199,'m^3/(mol*s)'), n=1.85566, w0=(327000,'J/mol'), E0=(62838,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(9.45903e+14,'m^3/(mol*s)'), n=-2.53593, w0=(298.189,'kJ/mol'), E0=(91.7426,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.20532667627653628, var=7.286231096720982, Tref=1000.0, N=57, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 57 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 5.927281504694647"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 57 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 5.927281504694647""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 57 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 5.927281504694647 """, ) entry( index = 594, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.02819e-05,'m^3/(mol*s)'), n=3.37214, w0=(327000,'J/mol'), E0=(58104.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0007130791688094451, var=3.9019001153060513, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R - Total Standard Deviation in ln(k): 3.961790537728531"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0", + kinetics = ArrheniusBM(A=(3.23939e+12,'m^3/(mol*s)'), n=-1.69683, w0=(296.831,'kJ/mol'), E0=(80.2833,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.061201483021668945, var=5.431289838460677, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0',), comment="""BM rule fitted to 28 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0 + Total Standard Deviation in ln(k): 4.8258332976981775"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R -Total Standard Deviation in ln(k): 3.961790537728531""", + shortDesc = """BM rule fitted to 28 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0 +Total Standard Deviation in ln(k): 4.8258332976981775""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R -Total Standard Deviation in ln(k): 3.961790537728531 +BM rule fitted to 28 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0 +Total Standard Deviation in ln(k): 4.8258332976981775 """, ) entry( index = 595, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_Ext-5CFO-R", - kinetics = ArrheniusBM(A=(0.000171298,'m^3/(mol*s)'), n=3.19295, w0=(327000,'J/mol'), E0=(64742.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_Ext-5CFO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_Ext-5CFO-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(2492.88,'m^3/(mol*s)'), n=0.761868, w0=(297.5,'kJ/mol'), E0=(63.302,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03774001310086868, var=1.5796038733241262, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R + Total Standard Deviation in ln(k): 2.614421164134275"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_Ext-5CFO-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R +Total Standard Deviation in ln(k): 2.614421164134275""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_Ext-5CFO-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R +Total Standard Deviation in ln(k): 2.614421164134275 """, ) entry( index = 596, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CFO->O", - kinetics = ArrheniusBM(A=(0.00289119,'m^3/(mol*s)'), n=2.26603, w0=(327000,'J/mol'), E0=(70925.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CFO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O", + kinetics = ArrheniusBM(A=(46.7029,'m^3/(mol*s)'), n=1.32302, w0=(299.5,'kJ/mol'), E0=(61.0927,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.049167018119429064, var=1.6606055487230003, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O + Total Standard Deviation in ln(k): 2.7069267539527813"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CFO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O +Total Standard Deviation in ln(k): 2.7069267539527813""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CFO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O +Total Standard Deviation in ln(k): 2.7069267539527813 """, ) entry( index = 597, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O", - kinetics = ArrheniusBM(A=(0.00307903,'m^3/(mol*s)'), n=2.45333, w0=(327000,'J/mol'), E0=(63609.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.017723535669233077, var=4.466167154415403, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O - Total Standard Deviation in ln(k): 4.2811999214841405"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(643.862,'m^3/(mol*s)'), n=0.95372, w0=(299.5,'kJ/mol'), E0=(61.94,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.041400960948550135, var=2.07985007828286, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C + Total Standard Deviation in ln(k): 2.9951883610569796"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O -Total Standard Deviation in ln(k): 4.2811999214841405""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C +Total Standard Deviation in ln(k): 2.9951883610569796""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O -Total Standard Deviation in ln(k): 4.2811999214841405 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C +Total Standard Deviation in ln(k): 2.9951883610569796 """, ) entry( index = 598, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.0986609,'m^3/(mol*s)'), n=1.8044, w0=(327000,'J/mol'), E0=(53668.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07580719568033695, var=5.81780778180466, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 5.025917853647733"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(34.9134,'m^3/(mol*s)'), n=1.30185, w0=(299.5,'kJ/mol'), E0=(60.6417,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.41671740037164623, var=6.0279068579134645, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R + Total Standard Deviation in ln(k): 5.969013305349788"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 5.025917853647733""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R +Total Standard Deviation in ln(k): 5.969013305349788""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 5.025917853647733 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R +Total Standard Deviation in ln(k): 5.969013305349788 """, ) entry( index = 599, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_4BrCO->C", - kinetics = ArrheniusBM(A=(0.00177736,'m^3/(mol*s)'), n=1.98145, w0=(327000,'J/mol'), E0=(49732,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_4BrCO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_4BrCO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(9.78257e-12,'m^3/(mol*s)'), n=4.82636, w0=(299.5,'kJ/mol'), E0=(15.2348,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.267044371671865, var=1.7912631481937884, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 3.354064681447858"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_4BrCO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.354064681447858""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_4BrCO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.354064681447858 """, ) entry( index = 600, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_N-4BrCO->C", - kinetics = ArrheniusBM(A=(0.00038912,'m^3/(mol*s)'), n=2.85908, w0=(327000,'J/mol'), E0=(70168.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_N-4BrCO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_N-4BrCO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(8.44362e-13,'m^3/(mol*s)'), n=5.13133, w0=(299.5,'kJ/mol'), E0=(10.459,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1764956242105077, var=5.10127433376767, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 4.971351153918079"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_N-4BrCO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 4.971351153918079""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_N-4BrCO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 4.971351153918079 """, ) entry( index = 601, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-4BrCO-R", - kinetics = ArrheniusBM(A=(1.83044e-06,'m^3/(mol*s)'), n=2.67848, w0=(327000,'J/mol'), E0=(43863.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-4BrCO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-4BrCO-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_5R!H->F", + kinetics = ArrheniusBM(A=(1.19048e-05,'m^3/(mol*s)'), n=3.22184, w0=(299.5,'kJ/mol'), E0=(46.6573,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_5R!H->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-4BrCO-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_5R!H->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-4BrCO-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_5R!H->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 602, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(4.54685e-09,'m^3/(mol*s)'), n=4.29667, w0=(327000,'J/mol'), E0=(53487.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-3C-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_N-5R!H->F", + kinetics = ArrheniusBM(A=(4.36525e-10,'m^3/(mol*s)'), n=4.21502, w0=(299.5,'kJ/mol'), E0=(28.4956,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_N-5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_N-5R!H->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-3C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_N-5R!H->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-3C-R_Ext-3C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_N-5R!H->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 603, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R", - kinetics = ArrheniusBM(A=(0.00129677,'m^3/(mol*s)'), n=2.78265, w0=(327000,'J/mol'), E0=(72995.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.002643884290401819, var=0.07815466629399853, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R - Total Standard Deviation in ln(k): 0.567089792640773"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(8.68508e-06,'m^3/(mol*s)'), n=3.2292, w0=(299.5,'kJ/mol'), E0=(22.918,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R -Total Standard Deviation in ln(k): 0.567089792640773""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R -Total Standard Deviation in ln(k): 0.567089792640773 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 604, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-3C-R", - kinetics = ArrheniusBM(A=(6.98204e-06,'m^3/(mol*s)'), n=3.27477, w0=(327000,'J/mol'), E0=(60498,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-3C-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_N-Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(0.000726835,'m^3/(mol*s)'), n=2.95754, w0=(299.5,'kJ/mol'), E0=(61.7838,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_N-Sp-4R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_N-Sp-4R!H-3C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-3C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_N-Sp-4R!H-3C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-3C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_N-Sp-4R!H-3C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 605, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R", - kinetics = ArrheniusBM(A=(5.29539e-07,'m^3/(mol*s)'), n=3.59832, w0=(327000,'J/mol'), E0=(71695.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00040626289392602447, var=14.496820689555653, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R - Total Standard Deviation in ln(k): 7.63398755400886"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_N-1BrClFO->O", + kinetics = ArrheniusBM(A=(0.0786025,'m^3/(mol*s)'), n=1.58787, w0=(283.5,'kJ/mol'), E0=(33.4266,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_N-1BrClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_N-1BrClFO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R -Total Standard Deviation in ln(k): 7.63398755400886""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_N-1BrClFO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R -Total Standard Deviation in ln(k): 7.63398755400886 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_N-1BrClFO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 606, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.0346373,'m^3/(mol*s)'), n=2.32146, w0=(327000,'J/mol'), E0=(70188.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.010097809568683471, var=0.1940036508253936, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R - Total Standard Deviation in ln(k): 0.9083738962553685"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C", + kinetics = ArrheniusBM(A=(4.17149,'m^3/(mol*s)'), n=1.92026, w0=(295.5,'kJ/mol'), E0=(48.2623,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.27885594011309645, var=2.675953159730106, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C + Total Standard Deviation in ln(k): 3.980057040334211"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R -Total Standard Deviation in ln(k): 0.9083738962553685""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C +Total Standard Deviation in ln(k): 3.980057040334211""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R -Total Standard Deviation in ln(k): 0.9083738962553685 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C +Total Standard Deviation in ln(k): 3.980057040334211 """, ) entry( index = 607, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.00151048,'m^3/(mol*s)'), n=3.07958, w0=(327000,'J/mol'), E0=(65111.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C_Ext-1C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O", + kinetics = ArrheniusBM(A=(41.2787,'m^3/(mol*s)'), n=1.60495, w0=(299.5,'kJ/mol'), E0=(54.6576,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11462550523827662, var=0.3660984145213899, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O + Total Standard Deviation in ln(k): 1.5009901313391427"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O +Total Standard Deviation in ln(k): 1.5009901313391427""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_N-Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->C_Sp-4C=3BrCClFINOPSSi_Ext-1C-R_N-5R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O +Total Standard Deviation in ln(k): 1.5009901313391427 """, ) entry( index = 608, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R", - kinetics = ArrheniusBM(A=(3.57521e+12,'m^3/(mol*s)'), n=-1.76616, w0=(299500,'J/mol'), E0=(72858.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09394774172035059, var=16.293133926427753, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R - Total Standard Deviation in ln(k): 8.328113493182295"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_4R!H->C", + kinetics = ArrheniusBM(A=(0.00248496,'m^3/(mol*s)'), n=2.86331, w0=(299.5,'kJ/mol'), E0=(33.4519,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R -Total Standard Deviation in ln(k): 8.328113493182295""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R -Total Standard Deviation in ln(k): 8.328113493182295 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 609, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C_Ext-5CClO-R_Ext-5CClO-R", - kinetics = ArrheniusBM(A=(101.399,'m^3/(mol*s)'), n=1.7102, w0=(299500,'J/mol'), E0=(47698,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C_Ext-5CClO-R_Ext-5CClO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C_Ext-5CClO-R_Ext-5CClO-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C", + kinetics = ArrheniusBM(A=(34.0017,'m^3/(mol*s)'), n=1.6045, w0=(299.5,'kJ/mol'), E0=(53.2542,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.14868071999765536, var=2.2507677694550163, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C + Total Standard Deviation in ln(k): 3.381185278685439"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C_Ext-5CClO-R_Ext-5CClO-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C +Total Standard Deviation in ln(k): 3.381185278685439""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_6R!H->C_Ext-5CClO-R_Ext-5CClO-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C +Total Standard Deviation in ln(k): 3.381185278685439 """, ) entry( index = 610, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_3O-u1", - kinetics = ArrheniusBM(A=(36.3899,'m^3/(mol*s)'), n=1.93252, w0=(299500,'J/mol'), E0=(55682.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_3O-u1 + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(0.000102465,'m^3/(mol*s)'), n=3.10435, w0=(299.5,'kJ/mol'), E0=(31.5394,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_3O-u1 + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_3O-u1 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 611, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1", - kinetics = ArrheniusBM(A=(16652.4,'m^3/(mol*s)'), n=0.786827, w0=(299500,'J/mol'), E0=(62121.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04830961544580788, var=3.745848924473886, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1 - Total Standard Deviation in ln(k): 4.001384451277161"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(0.000506611,'m^3/(mol*s)'), n=3.06943, w0=(299.5,'kJ/mol'), E0=(36.2404,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_N-5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_N-5R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1 -Total Standard Deviation in ln(k): 4.001384451277161""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1 -Total Standard Deviation in ln(k): 4.001384451277161 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_1BrClFO->O_N-4R!H->C_Ext-3C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 612, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_3CCl->C", - kinetics = ArrheniusBM(A=(0.0228759,'m^3/(mol*s)'), n=2.75, w0=(327000,'J/mol'), E0=(57517.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_3CCl->C + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_N-1BrClFO->O", + kinetics = ArrheniusBM(A=(0.0683409,'m^3/(mol*s)'), n=2.52216, w0=(283.5,'kJ/mol'), E0=(26.7122,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_N-1BrClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_N-1BrClFO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_3CCl->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_N-1BrClFO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_3CCl->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Sp-4R!H=3C_N-1BrClFO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 613, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_N-3CCl->C", - kinetics = ArrheniusBM(A=(8392.38,'m^3/(mol*s)'), n=1.46983, w0=(283500,'J/mol'), E0=(35138.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_N-3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_N-3CCl->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C", + kinetics = ArrheniusBM(A=(3.96166e+15,'m^3/(mol*s)'), n=-2.55776, w0=(296.829,'kJ/mol'), E0=(83.608,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0940264334624489, var=9.546518256491732, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C',), comment="""BM rule fitted to 16 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C + Total Standard Deviation in ln(k): 6.430365585128296"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_N-3CCl->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C +Total Standard Deviation in ln(k): 6.430365585128296""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_6R!H->F_N-3CCl->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 16 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C +Total Standard Deviation in ln(k): 6.430365585128296 """, ) entry( index = 614, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl", - kinetics = ArrheniusBM(A=(1.09971e-07,'m^3/(mol*s)'), n=4.16644, w0=(305250,'J/mol'), E0=(-14241.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1379759395160391, var=9.09718208213581, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl - Total Standard Deviation in ln(k): 6.393261983830748"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl", + kinetics = ArrheniusBM(A=(1.67522e+10,'m^3/(mol*s)'), n=-1.1642, w0=(283.5,'kJ/mol'), E0=(57.6596,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.12388939469586184, var=35.48403950074823, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl + Total Standard Deviation in ln(k): 12.253182259005412"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl -Total Standard Deviation in ln(k): 6.393261983830748""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl +Total Standard Deviation in ln(k): 12.253182259005412""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl -Total Standard Deviation in ln(k): 6.393261983830748 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl +Total Standard Deviation in ln(k): 12.253182259005412 """, ) entry( index = 615, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl", - kinetics = ArrheniusBM(A=(0.250839,'m^3/(mol*s)'), n=2.00671, w0=(320786,'J/mol'), E0=(55701.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006269284540063562, var=6.563414043678486, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl - Total Standard Deviation in ln(k): 5.1517150188351675"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_4R!H->F", + kinetics = ArrheniusBM(A=(0.0201448,'m^3/(mol*s)'), n=2.57076, w0=(283.5,'kJ/mol'), E0=(23.0383,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_4R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_4R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl -Total Standard Deviation in ln(k): 5.1517150188351675""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_4R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl -Total Standard Deviation in ln(k): 5.1517150188351675 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_4R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 616, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C", - kinetics = ArrheniusBM(A=(8.80195e-07,'m^3/(mol*s)'), n=3.37306, w0=(327000,'J/mol'), E0=(55867.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0008480383458855596, var=3.7810410593732318, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C - Total Standard Deviation in ln(k): 3.900317905232883"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_N-4R!H->F", + kinetics = ArrheniusBM(A=(0.263742,'m^3/(mol*s)'), n=1.61124, w0=(283.5,'kJ/mol'), E0=(25.5927,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_N-4R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_N-4R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C -Total Standard Deviation in ln(k): 3.900317905232883""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_N-4R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C -Total Standard Deviation in ln(k): 3.900317905232883 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_1BrClFO->Cl_N-4R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 617, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(1.12103e-05,'m^3/(mol*s)'), n=3.55656, w0=(327000,'J/mol'), E0=(54850.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0010550932663279564, var=8.377310107518321, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C - Total Standard Deviation in ln(k): 5.805072646711127"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl", + kinetics = ArrheniusBM(A=(1.58008e+16,'m^3/(mol*s)'), n=-2.70902, w0=(298.734,'kJ/mol'), E0=(87.0341,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.08298090780761387, var=10.836997817991593, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl',), comment="""BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl + Total Standard Deviation in ln(k): 6.808001568854193"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C -Total Standard Deviation in ln(k): 5.805072646711127""", + shortDesc = """BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl +Total Standard Deviation in ln(k): 6.808001568854193""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C -Total Standard Deviation in ln(k): 5.805072646711127 +BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl +Total Standard Deviation in ln(k): 6.808001568854193 """, ) entry( index = 618, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Sp-5C-1C", - kinetics = ArrheniusBM(A=(0.0056062,'m^3/(mol*s)'), n=2.84217, w0=(327000,'J/mol'), E0=(76231.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Sp-5C-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Sp-5C-1C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F", + kinetics = ArrheniusBM(A=(2.38605e-05,'m^3/(mol*s)'), n=3.21315, w0=(299.5,'kJ/mol'), E0=(24.0578,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.05089319530459262, var=0.20573048067578348, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F + Total Standard Deviation in ln(k): 1.0371705048380597"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Sp-5C-1C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F +Total Standard Deviation in ln(k): 1.0371705048380597""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_Sp-5C-1C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F +Total Standard Deviation in ln(k): 1.0371705048380597 """, ) entry( index = 619, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-Sp-5C-1C", - kinetics = ArrheniusBM(A=(0.0141769,'m^3/(mol*s)'), n=2.76355, w0=(327000,'J/mol'), E0=(72170.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-Sp-5C-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-Sp-5C-1C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(0.000182721,'m^3/(mol*s)'), n=2.96683, w0=(299.5,'kJ/mol'), E0=(29.6553,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.028081120691753295, var=0.07882583548288191, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl + Total Standard Deviation in ln(k): 0.6334037785310471"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-Sp-5C-1C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl +Total Standard Deviation in ln(k): 0.6334037785310471""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-5C-R_N-Sp-5C-1C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl +Total Standard Deviation in ln(k): 0.6334037785310471 """, ) entry( index = 620, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.000308032,'m^3/(mol*s)'), n=3.12036, w0=(327000,'J/mol'), E0=(58242.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.002724272561366101, var=0.11796843023677352, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R - Total Standard Deviation in ln(k): 0.6954018930454385"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.000468708,'m^3/(mol*s)'), n=2.83774, w0=(299.5,'kJ/mol'), E0=(30.083,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0056025792467066324, var=0.18570890280655866, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R + Total Standard Deviation in ln(k): 0.8779964808034161"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R -Total Standard Deviation in ln(k): 0.6954018930454385""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 0.8779964808034161""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R -Total Standard Deviation in ln(k): 0.6954018930454385 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 0.8779964808034161 """, ) entry( index = 621, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C", - kinetics = ArrheniusBM(A=(0.00433022,'m^3/(mol*s)'), n=2.75792, w0=(327000,'J/mol'), E0=(67824.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.003794796451540874, var=0.09709865513668728, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C - Total Standard Deviation in ln(k): 0.6342232878302797"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F", + kinetics = ArrheniusBM(A=(0.000361617,'m^3/(mol*s)'), n=2.88829, w0=(299.5,'kJ/mol'), E0=(23.8867,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C -Total Standard Deviation in ln(k): 0.6342232878302797""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C -Total Standard Deviation in ln(k): 0.6342232878302797 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 622, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(0.000193888,'m^3/(mol*s)'), n=2.86662, w0=(327000,'J/mol'), E0=(64503.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00563682575007647, var=4.143579817895739, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C - Total Standard Deviation in ln(k): 4.09495849471426"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F", + kinetics = ArrheniusBM(A=(3.71283e-05,'m^3/(mol*s)'), n=3.14411, w0=(299.5,'kJ/mol'), E0=(23.0959,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.02565938238436312, var=0.011180835519648491, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F + Total Standard Deviation in ln(k): 0.27645043462074254"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C -Total Standard Deviation in ln(k): 4.09495849471426""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F +Total Standard Deviation in ln(k): 0.27645043462074254""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C -Total Standard Deviation in ln(k): 4.09495849471426 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F +Total Standard Deviation in ln(k): 0.27645043462074254 """, ) entry( index = 623, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(712.895,'m^3/(mol*s)'), n=1.00111, w0=(327000,'J/mol'), E0=(70088.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R_Ext-1C-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(0.000229474,'m^3/(mol*s)'), n=2.8827, w0=(299.5,'kJ/mol'), E0=(23.0659,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-1C-R_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 624, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(5.64202e-06,'m^3/(mol*s)'), n=3.71674, w0=(327000,'J/mol'), E0=(54192.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0001977039584887095, var=8.501950863184254, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 5.845924328998689"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(2.99305e-05,'m^3/(mol*s)'), n=3.20569, w0=(299.5,'kJ/mol'), E0=(27.3151,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 5.845924328998689""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 5.845924328998689 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 625, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_4BrFO->O", - kinetics = ArrheniusBM(A=(0.00435666,'m^3/(mol*s)'), n=2.88851, w0=(327000,'J/mol'), E0=(74278.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_4BrFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_4BrFO->O + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(3.34555e-05,'m^3/(mol*s)'), n=3.14313, w0=(299.5,'kJ/mol'), E0=(34.2166,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_N-5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_4BrFO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_4BrFO->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 626, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_N-4BrFO->O", - kinetics = ArrheniusBM(A=(0.00300542,'m^3/(mol*s)'), n=2.90586, w0=(327000,'J/mol'), E0=(76408.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_N-4BrFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_N-4BrFO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F", + kinetics = ArrheniusBM(A=(2.34009e+21,'m^3/(mol*s)'), n=-4.16639, w0=(298.308,'kJ/mol'), E0=(97.5819,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.025831034822746273, var=17.54372396267059, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F + Total Standard Deviation in ln(k): 8.46178084864952"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_N-4BrFO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F +Total Standard Deviation in ln(k): 8.46178084864952""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Sp-4BrFO-1C_N-4BrFO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F +Total Standard Deviation in ln(k): 8.46178084864952 """, ) entry( index = 627, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_5R!H->F", - kinetics = ArrheniusBM(A=(1.19048e-05,'m^3/(mol*s)'), n=3.22184, w0=(299500,'J/mol'), E0=(43911.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_5R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C", + kinetics = ArrheniusBM(A=(0.000432682,'m^3/(mol*s)'), n=2.92215, w0=(299.5,'kJ/mol'), E0=(19.5913,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.025862488516359944, var=2.16044899202608, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C + Total Standard Deviation in ln(k): 3.011634140120933"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_5R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C +Total Standard Deviation in ln(k): 3.011634140120933""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_5R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C +Total Standard Deviation in ln(k): 3.011634140120933 """, ) entry( index = 628, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_N-5R!H->F", - kinetics = ArrheniusBM(A=(4.36525e-10,'m^3/(mol*s)'), n=4.21502, w0=(299500,'J/mol'), E0=(25416.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_N-5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_N-5R!H->F + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.00290261,'m^3/(mol*s)'), n=2.72416, w0=(299.5,'kJ/mol'), E0=(13.872,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_N-5R!H->F + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_Ext-4R!H-R_1BrClFO->O_Sp-4R!H-3C_Ext-4R!H-R_Ext-3C-R_Ext-3C-R_Ext-4R!H-R_N-5R!H->F +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_4BrCClO->C_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 629, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C", - kinetics = ArrheniusBM(A=(2.59217e-05,'m^3/(mol*s)'), n=3.15405, w0=(299500,'J/mol'), E0=(21908.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C", + kinetics = ArrheniusBM(A=(5.67642e+24,'m^3/(mol*s)'), n=-5.13681, w0=(297.967,'kJ/mol'), E0=(104.767,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.16556248424213246, var=27.184796538711517, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C + Total Standard Deviation in ln(k): 10.868482691239276"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C +Total Standard Deviation in ln(k): 10.868482691239276""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_6BrCClINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C +Total Standard Deviation in ln(k): 10.868482691239276 """, ) entry( index = 630, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C", - kinetics = ArrheniusBM(A=(2.99305e-05,'m^3/(mol*s)'), n=3.20569, w0=(299500,'J/mol'), E0=(25726.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O", + kinetics = ArrheniusBM(A=(13646.4,'m^3/(mol*s)'), n=0.741772, w0=(299.5,'kJ/mol'), E0=(58.7859,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09764253340944089, var=18.99453308236256, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O + Total Standard Deviation in ln(k): 8.982513352721941"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O +Total Standard Deviation in ln(k): 8.982513352721941""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_4R!H->F_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_N-6BrCClINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O +Total Standard Deviation in ln(k): 8.982513352721941 """, ) entry( index = 631, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R", - kinetics = ArrheniusBM(A=(1.83254e-09,'m^3/(mol*s)'), n=4.50432, w0=(299500,'J/mol'), E0=(20889.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.028706574397867606, var=0.5980395059914608, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R - Total Standard Deviation in ln(k): 1.6224491301401553"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(6.20565e-06,'m^3/(mol*s)'), n=3.17637, w0=(299.5,'kJ/mol'), E0=(24.8738,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R -Total Standard Deviation in ln(k): 1.6224491301401553""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R -Total Standard Deviation in ln(k): 1.6224491301401553 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_4BrClO->O_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 632, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C_Ext-6R!H-R", - kinetics = ArrheniusBM(A=(0.000148664,'m^3/(mol*s)'), n=2.72935, w0=(299500,'J/mol'), E0=(47367.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C_Ext-6R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O", + kinetics = ArrheniusBM(A=(8.85524e+28,'m^3/(mol*s)'), n=-6.32657, w0=(297.354,'kJ/mol'), E0=(112.204,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.44994312531219244, var=42.40884390042175, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O + Total Standard Deviation in ln(k): 14.185760767945816"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C_Ext-6R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O +Total Standard Deviation in ln(k): 14.185760767945816""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C_Ext-6R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O +Total Standard Deviation in ln(k): 14.185760767945816 """, ) entry( index = 633, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.000155428,'m^3/(mol*s)'), n=2.723, w0=(299500,'J/mol'), E0=(39728.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-9.102974334933584e-16, var=0.003172921427113525, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R - Total Standard Deviation in ln(k): 0.1129241026640637"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O", + kinetics = ArrheniusBM(A=(4.23015e+32,'m^3/(mol*s)'), n=-7.34461, w0=(299.5,'kJ/mol'), E0=(126.254,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.12466635039419462, var=61.82607719063019, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O + Total Standard Deviation in ln(k): 16.07637575828881"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R -Total Standard Deviation in ln(k): 0.1129241026640637""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O +Total Standard Deviation in ln(k): 16.07637575828881""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R -Total Standard Deviation in ln(k): 0.1129241026640637 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O +Total Standard Deviation in ln(k): 16.07637575828881 """, ) entry( index = 634, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C_Ext-5BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(0.000685288,'m^3/(mol*s)'), n=2.02041, w0=(299500,'J/mol'), E0=(56243.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C_Ext-5BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C_Ext-5BrCFINOPSSi-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R", + kinetics = ArrheniusBM(A=(61.8219,'m^3/(mol*s)'), n=1.547, w0=(299.5,'kJ/mol'), E0=(8.7966,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2761533716883881, var=100.65204053031188, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R + Total Standard Deviation in ln(k): 20.80645569785425"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C_Ext-5BrCFINOPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R +Total Standard Deviation in ln(k): 20.80645569785425""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C_Ext-5BrCFINOPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R +Total Standard Deviation in ln(k): 20.80645569785425 """, ) entry( index = 635, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F", - kinetics = ArrheniusBM(A=(2.64842e-08,'m^3/(mol*s)'), n=4.57508, w0=(377500,'J/mol'), E0=(15523.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03518532554626563, var=1.58707421770653, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F - Total Standard Deviation in ln(k): 2.613953227969315"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(4.02363e-05,'m^3/(mol*s)'), n=3.27282, w0=(299.5,'kJ/mol'), E0=(36.8314,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F -Total Standard Deviation in ln(k): 2.613953227969315""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F -Total Standard Deviation in ln(k): 2.613953227969315 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 636, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F", - kinetics = ArrheniusBM(A=(79.4924,'m^3/(mol*s)'), n=1.76076, w0=(377500,'J/mol'), E0=(75939,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006750489460972829, var=0.06403051856409375, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F',), comment="""BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F - Total Standard Deviation in ln(k): 0.5242442511938121"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_N-1FO->O", + kinetics = ArrheniusBM(A=(0.00135502,'m^3/(mol*s)'), n=2.64458, w0=(288.77,'kJ/mol'), E0=(14.1264,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_N-1FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_N-1FO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F -Total Standard Deviation in ln(k): 0.5242442511938121""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_N-1FO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F -Total Standard Deviation in ln(k): 0.5242442511938121 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_N-1FO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 637, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_8R!H->F", - kinetics = ArrheniusBM(A=(5.75008e-06,'m^3/(mol*s)'), n=2.92375, w0=(377500,'J/mol'), E0=(32112.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_8R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_8R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0", + kinetics = ArrheniusBM(A=(2.83682e+14,'m^3/(mol*s)'), n=-2.51424, w0=(299.5,'kJ/mol'), E0=(94.8892,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.12590628069136064, var=6.348460548714553, Tref=1000.0, N=29, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0',), comment="""BM rule fitted to 29 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0 + Total Standard Deviation in ln(k): 5.367508329406724"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_8R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 29 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0 +Total Standard Deviation in ln(k): 5.367508329406724""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_8R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 29 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0 +Total Standard Deviation in ln(k): 5.367508329406724 """, ) entry( index = 638, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_N-8R!H->F", - kinetics = ArrheniusBM(A=(0.000248607,'m^3/(mol*s)'), n=2.66431, w0=(377500,'J/mol'), E0=(67327.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_N-8R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_N-8R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1", + kinetics = ArrheniusBM(A=(278528,'m^3/(mol*s)'), n=0.0175857, w0=(299.5,'kJ/mol'), E0=(73.3341,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09625806635824079, var=3.707068727511735, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1',), comment="""BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1 + Total Standard Deviation in ln(k): 4.1017211528055295"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_N-8R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1 +Total Standard Deviation in ln(k): 4.1017211528055295""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_7R!H->C_N-8R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 26 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1 +Total Standard Deviation in ln(k): 4.1017211528055295 """, ) entry( index = 639, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R", - kinetics = ArrheniusBM(A=(3.78339e-07,'m^3/(mol*s)'), n=3.46567, w0=(377500,'J/mol'), E0=(77732.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0004519259199117045, var=10.005908102454773, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R - Total Standard Deviation in ln(k): 6.342536894862765"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl", + kinetics = ArrheniusBM(A=(4410.4,'m^3/(mol*s)'), n=0.49332, w0=(299.5,'kJ/mol'), E0=(68.5624,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.19030879727095043, var=4.594237030248893, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl',), comment="""BM rule fitted to 17 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl + Total Standard Deviation in ln(k): 4.775146330548346"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R -Total Standard Deviation in ln(k): 6.342536894862765""", + shortDesc = """BM rule fitted to 17 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl +Total Standard Deviation in ln(k): 4.775146330548346""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R -Total Standard Deviation in ln(k): 6.342536894862765 +BM rule fitted to 17 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl +Total Standard Deviation in ln(k): 4.775146330548346 """, ) entry( index = 640, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_8R!H->C", - kinetics = ArrheniusBM(A=(2.96843e-08,'m^3/(mol*s)'), n=3.73603, w0=(377500,'J/mol'), E0=(30759.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_8R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(0.0885627,'m^3/(mol*s)'), n=1.70837, w0=(299.5,'kJ/mol'), E0=(60.2271,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.30826726509533314, var=2.2875219149715322, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl + Total Standard Deviation in ln(k): 3.8066136435009783"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl +Total Standard Deviation in ln(k): 3.8066136435009783""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl +Total Standard Deviation in ln(k): 3.8066136435009783 """, ) entry( index = 641, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(0.818423,'m^3/(mol*s)'), n=1.69085, w0=(377500,'J/mol'), E0=(66491.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3827297029648272, var=1.685859935181887, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C - Total Standard Deviation in ln(k): 3.5645938576406637"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.0984745,'m^3/(mol*s)'), n=1.70617, w0=(299.5,'kJ/mol'), E0=(60.5674,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.32932391982438813, var=3.0592836879115284, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R + Total Standard Deviation in ln(k): 4.333890692323977"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C -Total Standard Deviation in ln(k): 3.5645938576406637""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 4.333890692323977""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C -Total Standard Deviation in ln(k): 3.5645938576406637 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 4.333890692323977 """, ) entry( index = 642, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C_Ext-3C-R", - kinetics = ArrheniusBM(A=(5.12514e-05,'m^3/(mol*s)'), n=3.03612, w0=(377500,'J/mol'), E0=(34909.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(0.234631,'m^3/(mol*s)'), n=1.6298, w0=(299.5,'kJ/mol'), E0=(63.0449,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3047420310533887, var=8.674633303959412, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 6.670175679003066"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 6.670175679003066""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->Br_N-4CFO->F_Ext-3C-R_5R!H->C_4CO->C_Sp-5C-3C_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 6.670175679003066 """, ) entry( index = 643, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_7R!H->F", - kinetics = ArrheniusBM(A=(0.0013649,'m^3/(mol*s)'), n=2.67622, w0=(327000,'J/mol'), E0=(49069.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_7R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_7R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C", + kinetics = ArrheniusBM(A=(5.60342e-05,'m^3/(mol*s)'), n=2.80226, w0=(299.5,'kJ/mol'), E0=(52.2979,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3256562996986553, var=4.26704461931162, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C + Total Standard Deviation in ln(k): 4.95937828323101"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_7R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C +Total Standard Deviation in ln(k): 4.95937828323101""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_7R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C +Total Standard Deviation in ln(k): 4.95937828323101 """, ) entry( index = 644, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_N-7R!H->F", - kinetics = ArrheniusBM(A=(0.110345,'m^3/(mol*s)'), n=1.80649, w0=(327000,'J/mol'), E0=(68051.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_N-7R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_N-7R!H->F + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(0.000148664,'m^3/(mol*s)'), n=2.72935, w0=(299.5,'kJ/mol'), E0=(49.6869,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C_Ext-6R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_N-7R!H->F + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C_Ext-6R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_6BrCClINOPSSi->Cl_Ext-1C-R_Ext-1C-R_N-7R!H->F +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_7R!H->C_Ext-6R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 645, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_8R!H->F", - kinetics = ArrheniusBM(A=(8.17278e-07,'m^3/(mol*s)'), n=3.58113, w0=(327000,'J/mol'), E0=(64263.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_8R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_8R!H->F + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(0.00890658,'m^3/(mol*s)'), n=1.76738, w0=(299.5,'kJ/mol'), E0=(62.2717,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_8R!H->F + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_8R!H->F +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_Ext-6R!H-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 646, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F", - kinetics = ArrheniusBM(A=(160.629,'m^3/(mol*s)'), n=0.642602, w0=(327000,'J/mol'), E0=(72396.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.029370515222430518, var=24.88808021333458, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F - Total Standard Deviation in ln(k): 10.075008531374321"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->C", + kinetics = ArrheniusBM(A=(0.027169,'m^3/(mol*s)'), n=1.73665, w0=(299.5,'kJ/mol'), E0=(53.4699,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F -Total Standard Deviation in ln(k): 10.075008531374321""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F -Total Standard Deviation in ln(k): 10.075008531374321 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 647, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl", - kinetics = ArrheniusBM(A=(3.04724e-08,'m^3/(mol*s)'), n=3.71219, w0=(327000,'J/mol'), E0=(55256,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.016570749078643345, var=1.8633735828544047, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl - Total Standard Deviation in ln(k): 2.778207536023226"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(0.0567875,'m^3/(mol*s)'), n=1.80944, w0=(299.5,'kJ/mol'), E0=(60.9599,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl -Total Standard Deviation in ln(k): 2.778207536023226""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl -Total Standard Deviation in ln(k): 2.778207536023226 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 648, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl", - kinetics = ArrheniusBM(A=(6.53341e-06,'m^3/(mol*s)'), n=3.33791, w0=(327000,'J/mol'), E0=(64698.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03328743602254748, var=0.8403473565795473, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl - Total Standard Deviation in ln(k): 1.921386677149056"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(15.8796,'m^3/(mol*s)'), n=1.26479, w0=(299.5,'kJ/mol'), E0=(60.0106,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.23621738488104926, var=5.007989026142697, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl + Total Standard Deviation in ln(k): 5.07981475767414"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl -Total Standard Deviation in ln(k): 1.921386677149056""", + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 5.07981475767414""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl -Total Standard Deviation in ln(k): 1.921386677149056 +BM rule fitted to 11 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl +Total Standard Deviation in ln(k): 5.07981475767414 """, ) entry( index = 649, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.00149133,'m^3/(mol*s)'), n=2.80796, w0=(327000,'J/mol'), E0=(58360.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.002322934276283307, var=4.411666556463115, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 4.216575582860994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(809.106,'m^3/(mol*s)'), n=0.734667, w0=(299.5,'kJ/mol'), E0=(67.4562,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.29271903261677024, var=8.944312760987572, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R + Total Standard Deviation in ln(k): 6.731044957303672"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 4.216575582860994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R +Total Standard Deviation in ln(k): 6.731044957303672""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 4.216575582860994 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R +Total Standard Deviation in ln(k): 6.731044957303672 """, ) entry( index = 650, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_7R!H->Br", - kinetics = ArrheniusBM(A=(5.12823e-06,'m^3/(mol*s)'), n=3.42232, w0=(327000,'J/mol'), E0=(62742.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_7R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_7R!H->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C", + kinetics = ArrheniusBM(A=(0.00453613,'m^3/(mol*s)'), n=2.12352, w0=(299.5,'kJ/mol'), E0=(51.972,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2439180066479592, var=8.836815907673301, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C + Total Standard Deviation in ln(k): 6.57229165104596"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_7R!H->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 6.57229165104596""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_7R!H->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 6.57229165104596 """, ) entry( index = 651, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br", - kinetics = ArrheniusBM(A=(0.00542015,'m^3/(mol*s)'), n=2.0913, w0=(327000,'J/mol'), E0=(58500.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.016413724337212214, var=11.6716607525227, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br - Total Standard Deviation in ln(k): 6.890179815800676"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C", + kinetics = ArrheniusBM(A=(5.66845e-11,'m^3/(mol*s)'), n=4.40349, w0=(299.5,'kJ/mol'), E0=(10.0632,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.013275139454150008, var=2.58520818354354, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C + Total Standard Deviation in ln(k): 3.2566844746034316"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br -Total Standard Deviation in ln(k): 6.890179815800676""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C +Total Standard Deviation in ln(k): 3.2566844746034316""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br -Total Standard Deviation in ln(k): 6.890179815800676 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C +Total Standard Deviation in ln(k): 3.2566844746034316 """, ) entry( index = 652, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C", - kinetics = ArrheniusBM(A=(48967,'m^3/(mol*s)'), n=0.373136, w0=(327000,'J/mol'), E0=(67986,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.017424829531510613, var=17.654047863650653, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C - Total Standard Deviation in ln(k): 8.467020284778199"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.000140688,'m^3/(mol*s)'), n=2.66229, w0=(299.5,'kJ/mol'), E0=(38.4052,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3773197575506914, var=0.002543402745941579, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R + Total Standard Deviation in ln(k): 1.0491427116922123"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C -Total Standard Deviation in ln(k): 8.467020284778199""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R +Total Standard Deviation in ln(k): 1.0491427116922123""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C -Total Standard Deviation in ln(k): 8.467020284778199 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R +Total Standard Deviation in ln(k): 1.0491427116922123 """, ) entry( index = 653, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C", - kinetics = ArrheniusBM(A=(2.00565e-23,'m^3/(mol*s)'), n=8.82169, w0=(327000,'J/mol'), E0=(13069.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.09108038846321016, var=0.6695343574187396, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C - Total Standard Deviation in ln(k): 1.8692212605140481"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.000151446,'m^3/(mol*s)'), n=2.66819, w0=(299.5,'kJ/mol'), E0=(39.2969,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C -Total Standard Deviation in ln(k): 1.8692212605140481""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C -Total Standard Deviation in ln(k): 1.8692212605140481 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 654, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.000243866,'m^3/(mol*s)'), n=2.90704, w0=(327000,'J/mol'), E0=(56571.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C_Ext-1C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C", + kinetics = ArrheniusBM(A=(0.174138,'m^3/(mol*s)'), n=1.64625, w0=(299.5,'kJ/mol'), E0=(68.3341,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.474843510785093, var=31.991518218954337, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C + Total Standard Deviation in ln(k): 12.532065258694836"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C +Total Standard Deviation in ln(k): 12.532065258694836""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->C_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C +Total Standard Deviation in ln(k): 12.532065258694836 """, ) entry( index = 655, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R_Ext-3BrCClFINOPSSi-R", - kinetics = ArrheniusBM(A=(0.0001815,'m^3/(mol*s)'), n=3.18568, w0=(327000,'J/mol'), E0=(59822.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R_Ext-3BrCClFINOPSSi-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C_Ext-5BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(0.000685288,'m^3/(mol*s)'), n=2.02041, w0=(299.5,'kJ/mol'), E0=(60.9353,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C_Ext-5BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C_Ext-5BrCFINOPSSi-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R_Ext-3BrCClFINOPSSi-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C_Ext-5BrCFINOPSSi-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->Br_Ext-1C-R_Ext-3BrCClFINOPSSi-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_N-6R!H->C_Ext-5BrCFINOPSSi-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 656, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R", - kinetics = ArrheniusBM(A=(0.00785663,'m^3/(mol*s)'), n=2.37051, w0=(327000,'J/mol'), E0=(66410,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.021652696522710443, var=6.165882157185942, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R - Total Standard Deviation in ln(k): 5.032400404400853"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N-Sp-5BrCFINOPSSi-3C", + kinetics = ArrheniusBM(A=(0.00205139,'m^3/(mol*s)'), n=2.91659, w0=(299.5,'kJ/mol'), E0=(60.9744,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N-Sp-5BrCFINOPSSi-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N-Sp-5BrCFINOPSSi-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 5.032400404400853""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N-Sp-5BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 5.032400404400853 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_N-Sp-5BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 657, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.0148734,'m^3/(mol*s)'), n=1.93367, w0=(327000,'J/mol'), E0=(59102,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(7.44899e-05,'m^3/(mol*s)'), n=2.92396, w0=(299.5,'kJ/mol'), E0=(38.6298,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2817461696210709, var=0.6995800279417627, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R + Total Standard Deviation in ln(k): 2.3846834253176956"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 2.3846834253176956""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 2.3846834253176956 """, ) entry( index = 658, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C", - kinetics = ArrheniusBM(A=(0.44422,'m^3/(mol*s)'), n=1.5117, w0=(327000,'J/mol'), E0=(49175.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.622923090604055, var=15.571922682899414, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C - Total Standard Deviation in ln(k): 9.476073723510169"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O", + kinetics = ArrheniusBM(A=(0.0125162,'m^3/(mol*s)'), n=2.29978, w0=(299.5,'kJ/mol'), E0=(43.0082,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.18994344585724204, var=0.4600262193396319, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O + Total Standard Deviation in ln(k): 1.8369610704807378"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C -Total Standard Deviation in ln(k): 9.476073723510169""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O +Total Standard Deviation in ln(k): 1.8369610704807378""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C -Total Standard Deviation in ln(k): 9.476073723510169 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O +Total Standard Deviation in ln(k): 1.8369610704807378 """, ) entry( index = 659, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4BrCO->C", - kinetics = ArrheniusBM(A=(0.000909656,'m^3/(mol*s)'), n=2.73905, w0=(327000,'J/mol'), E0=(68521,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4BrCO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4BrCO->C + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_6R!H->C", + kinetics = ArrheniusBM(A=(0.00054819,'m^3/(mol*s)'), n=2.65512, w0=(299.5,'kJ/mol'), E0=(38.9677,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4BrCO->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_N-4BrCO->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 660, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.00260953,'m^3/(mol*s)'), n=2.65495, w0=(327000,'J/mol'), E0=(71095.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.9391920276294965e-05, var=0.2249185057685291, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R - Total Standard Deviation in ln(k): 0.9508309642395009"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_N-6R!H->C", + kinetics = ArrheniusBM(A=(4.61982,'m^3/(mol*s)'), n=1.59815, w0=(299.5,'kJ/mol'), E0=(50.1338,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R -Total Standard Deviation in ln(k): 0.9508309642395009""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R -Total Standard Deviation in ln(k): 0.9508309642395009 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_5BrCFINOPSSi->O_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 661, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R_Ext-4BrCO-R", - kinetics = ArrheniusBM(A=(3.85859e-07,'m^3/(mol*s)'), n=3.30296, w0=(327000,'J/mol'), E0=(63102.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R_Ext-4BrCO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R_Ext-4BrCO-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_N-5BrCFINOPSSi->O", + kinetics = ArrheniusBM(A=(0.000495128,'m^3/(mol*s)'), n=2.66142, w0=(299.5,'kJ/mol'), E0=(45.3557,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_N-5BrCFINOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_N-5BrCFINOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R_Ext-4BrCO-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_N-5BrCFINOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_N-5R!H->C_Ext-4BrCO-R_Ext-4BrCO-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-3C-R_N-5BrCFINOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 662, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C", - kinetics = ArrheniusBM(A=(0.00677928,'m^3/(mol*s)'), n=2.48293, w0=(327000,'J/mol'), E0=(67336.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.001192022212344225, var=0.027990430190122446, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C - Total Standard Deviation in ln(k): 0.3383940404409132"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.210425,'m^3/(mol*s)'), n=1.63892, w0=(299.5,'kJ/mol'), E0=(46.319,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C -Total Standard Deviation in ln(k): 0.3383940404409132""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C -Total Standard Deviation in ln(k): 0.3383940404409132 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_5BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 663, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_N-Sp-5R!H-3C", - kinetics = ArrheniusBM(A=(0.000183421,'m^3/(mol*s)'), n=3.08609, w0=(327000,'J/mol'), E0=(67923.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_N-Sp-5R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_N-Sp-5R!H-3C + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.776813,'m^3/(mol*s)'), n=1.65286, w0=(299.5,'kJ/mol'), E0=(62.8975,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_N-Sp-5R!H-3C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_N-Sp-5R!H-3C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 664, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_3O-u1", - kinetics = ArrheniusBM(A=(0.211482,'m^3/(mol*s)'), n=2.3853, w0=(299500,'J/mol'), E0=(45837.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(80105,'m^3/(mol*s)'), n=0.248402, w0=(299.5,'kJ/mol'), E0=(72.0677,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.01833227964526745, var=2.982206897535867, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl + Total Standard Deviation in ln(k): 3.5080515263536"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl +Total Standard Deviation in ln(k): 3.5080515263536""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl +Total Standard Deviation in ln(k): 3.5080515263536 """, ) entry( index = 665, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_N-3O-u1", - kinetics = ArrheniusBM(A=(12635,'m^3/(mol*s)'), n=0.772422, w0=(299500,'J/mol'), E0=(69890.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_N-3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C", + kinetics = ArrheniusBM(A=(13.893,'m^3/(mol*s)'), n=1.43821, w0=(299.5,'kJ/mol'), E0=(60.556,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.11315095062481396, var=1.4138184177615591, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C + Total Standard Deviation in ln(k): 2.668011003017915"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C +Total Standard Deviation in ln(k): 2.668011003017915""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_7R!H->Cl_Ext-5CClO-R_Ext-5CClO-R_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C +Total Standard Deviation in ln(k): 2.668011003017915 """, ) entry( index = 666, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.884495,'m^3/(mol*s)'), n=2.14222, w0=(299500,'J/mol'), E0=(52012.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.002473234318821272, var=0.07159205682116299, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C - Total Standard Deviation in ln(k): 0.5426149471895118"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(0.00861799,'m^3/(mol*s)'), n=2.31906, w0=(299.5,'kJ/mol'), E0=(57.9225,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17825512019873363, var=0.23466641337535726, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R + Total Standard Deviation in ln(k): 1.4190185610309238"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C -Total Standard Deviation in ln(k): 0.5426149471895118""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R +Total Standard Deviation in ln(k): 1.4190185610309238""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C -Total Standard Deviation in ln(k): 0.5426149471895118 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R +Total Standard Deviation in ln(k): 1.4190185610309238 """, ) entry( index = 667, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_N-7BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(1036.11,'m^3/(mol*s)'), n=1.05979, w0=(299500,'J/mol'), E0=(67700.9,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_N-7BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_N-7BrCFINOPSSi->C + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.000430651,'m^3/(mol*s)'), n=2.78666, w0=(299.5,'kJ/mol'), E0=(62.295,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_N-7BrCFINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_N-7BrCFINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Ext-4C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 668, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_3CCl->C", - kinetics = ArrheniusBM(A=(0.0287048,'m^3/(mol*s)'), n=2.77954, w0=(327000,'J/mol'), E0=(55345.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_3CCl->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C", + kinetics = ArrheniusBM(A=(0.0247267,'m^3/(mol*s)'), n=2.22873, w0=(299.5,'kJ/mol'), E0=(47.3043,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17677307780058454, var=2.397239101935136, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C + Total Standard Deviation in ln(k): 3.548088803736505"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_3CCl->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C +Total Standard Deviation in ln(k): 3.548088803736505""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_3CCl->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C +Total Standard Deviation in ln(k): 3.548088803736505 """, ) entry( index = 669, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_N-3CCl->C", - kinetics = ArrheniusBM(A=(212391,'m^3/(mol*s)'), n=0.469006, w0=(283500,'J/mol'), E0=(34182.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_N-3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_N-3CCl->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.00436923,'m^3/(mol*s)'), n=2.47085, w0=(299.5,'kJ/mol'), E0=(41.6908,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.21444140842164053, var=2.6102295710096346, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R + Total Standard Deviation in ln(k): 3.7776885787052934"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_N-3CCl->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R +Total Standard Deviation in ln(k): 3.7776885787052934""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_6BrCClINOPSSi->Cl_N-3CCl->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R +Total Standard Deviation in ln(k): 3.7776885787052934 """, ) entry( index = 670, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R", - kinetics = ArrheniusBM(A=(9.18494e-08,'m^3/(mol*s)'), n=4.00135, w0=(318300,'J/mol'), E0=(39736.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.31276825817144494, var=6.397011022933673, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R - Total Standard Deviation in ln(k): 5.85628862227067"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.000447245,'m^3/(mol*s)'), n=2.63852, w0=(299.5,'kJ/mol'), E0=(35.2326,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R -Total Standard Deviation in ln(k): 5.85628862227067""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R -Total Standard Deviation in ln(k): 5.85628862227067 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_Sp-4C-3C_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 671, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C", - kinetics = ArrheniusBM(A=(0.602197,'m^3/(mol*s)'), n=1.79841, w0=(327000,'J/mol'), E0=(72113.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_N-Sp-4C-3C", + kinetics = ArrheniusBM(A=(0.00285547,'m^3/(mol*s)'), n=2.56268, w0=(299.5,'kJ/mol'), E0=(48.0832,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_N-Sp-4C-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_N-Sp-4C-3C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_N-Sp-4C-3C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_4BrCFO->C_N-Sp-4C-3C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 672, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C", - kinetics = ArrheniusBM(A=(0.21934,'m^3/(mol*s)'), n=1.76817, w0=(327000,'J/mol'), E0=(54768,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C", + kinetics = ArrheniusBM(A=(4.39905,'m^3/(mol*s)'), n=1.24451, w0=(299.5,'kJ/mol'), E0=(61.9944,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.13451216915785605, var=0.8356866734432951, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C + Total Standard Deviation in ln(k): 2.1706168836735036"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C +Total Standard Deviation in ln(k): 2.1706168836735036""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_N-6CO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C +Total Standard Deviation in ln(k): 2.1706168836735036 """, ) entry( index = 673, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C_Ext-5C-R", - kinetics = ArrheniusBM(A=(0.168083,'m^3/(mol*s)'), n=1.8024, w0=(327000,'J/mol'), E0=(72414.8,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C_Ext-5C-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_4BrFO->O", + kinetics = ArrheniusBM(A=(0.589857,'m^3/(mol*s)'), n=1.65372, w0=(299.5,'kJ/mol'), E0=(64.4935,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_4BrFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_4BrFO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C_Ext-5C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_4BrFO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_6R!H->C_Ext-5C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_4BrFO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 674, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_6BrClFINOPSSi->O", - kinetics = ArrheniusBM(A=(0.00416182,'m^3/(mol*s)'), n=2.75776, w0=(327000,'J/mol'), E0=(66704.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_6BrClFINOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_6BrClFINOPSSi->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O", + kinetics = ArrheniusBM(A=(0.00782324,'m^3/(mol*s)'), n=1.95281, w0=(299.5,'kJ/mol'), E0=(52.1056,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1366819415789349, var=0.25664486196267866, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O + Total Standard Deviation in ln(k): 1.3590233300566865"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_6BrClFINOPSSi->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O +Total Standard Deviation in ln(k): 1.3590233300566865""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_6BrClFINOPSSi->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O +Total Standard Deviation in ln(k): 1.3590233300566865 """, ) entry( index = 675, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_N-6BrClFINOPSSi->O", - kinetics = ArrheniusBM(A=(0.0184071,'m^3/(mol*s)'), n=2.76105, w0=(327000,'J/mol'), E0=(62189.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_N-6BrClFINOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_N-6BrClFINOPSSi->O + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.0547955,'m^3/(mol*s)'), n=1.74792, w0=(299.5,'kJ/mol'), E0=(55.8502,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_N-6BrClFINOPSSi->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_5BrCFINOPSSi->C_Ext-1C-R_N-6R!H->C_N-6BrClFINOPSSi->O +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_N-4R!H->Cl_N-4BrCFO->C_N-4BrFO->O_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 676, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_5FO->O", - kinetics = ArrheniusBM(A=(0.0117959,'m^3/(mol*s)'), n=2.7472, w0=(327000,'J/mol'), E0=(66187.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_5FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_5FO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_N-3C-u1", + kinetics = ArrheniusBM(A=(32697.6,'m^3/(mol*s)'), n=0.75861, w0=(299.5,'kJ/mol'), E0=(25.1069,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3754533374258913, var=9.695185503213164, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_N-3C-u1',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_N-3C-u1 + Total Standard Deviation in ln(k): 7.185512315816049"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_5FO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_N-3C-u1 +Total Standard Deviation in ln(k): 7.185512315816049""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_5FO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_N-3C-u1 +Total Standard Deviation in ln(k): 7.185512315816049 """, ) entry( index = 677, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_N-5FO->O", - kinetics = ArrheniusBM(A=(0.00615345,'m^3/(mol*s)'), n=2.71255, w0=(327000,'J/mol'), E0=(60748.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_N-5FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_N-5FO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.224744,'m^3/(mol*s)'), n=2.18071, w0=(269.342,'kJ/mol'), E0=(31.1285,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4905993532545772, var=0.7773850464450843, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 3.000225418575029"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_N-5FO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 3.000225418575029""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->C_Sp-5FO-1C_Ext-1C-R_N-5FO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 3.000225418575029 """, ) entry( index = 678, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(0.0098082,'m^3/(mol*s)'), n=2.63859, w0=(327000,'J/mol'), E0=(67310.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0016498340392406717, var=0.17325397997015607, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R - Total Standard Deviation in ln(k): 0.8385920076273257"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(0.0199658,'m^3/(mol*s)'), n=2.45102, w0=(272,'kJ/mol'), E0=(5.35318,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.9167029906025199, var=1.096842446223129, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R + Total Standard Deviation in ln(k): 4.402837827289003"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R -Total Standard Deviation in ln(k): 0.8385920076273257""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R +Total Standard Deviation in ln(k): 4.402837827289003""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R -Total Standard Deviation in ln(k): 0.8385920076273257 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R +Total Standard Deviation in ln(k): 4.402837827289003 """, ) entry( index = 679, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.58899,'m^3/(mol*s)'), n=2.05761, w0=(327000,'J/mol'), E0=(70663.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-1C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(1512.69,'m^3/(mol*s)'), n=0.821119, w0=(272,'kJ/mol'), E0=(23.5476,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6453381654092957, var=2.233054471172977, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 4.617210126184595"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 4.617210126184595""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 4.617210126184595 """, ) entry( index = 680, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(4.24293e-05,'m^3/(mol*s)'), n=3.13493, w0=(327000,'J/mol'), E0=(66034.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0004017641776887628, var=14.112966075722639, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R - Total Standard Deviation in ln(k): 7.532243398836198"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_1BrClFO-u0", + kinetics = ArrheniusBM(A=(0.0483302,'m^3/(mol*s)'), n=2.06003, w0=(272,'kJ/mol'), E0=(1.48162,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_1BrClFO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_1BrClFO-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R -Total Standard Deviation in ln(k): 7.532243398836198""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_1BrClFO-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R -Total Standard Deviation in ln(k): 7.532243398836198 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_1BrClFO-u0 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 681, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_4BrFO->Br", - kinetics = ArrheniusBM(A=(0.00779837,'m^3/(mol*s)'), n=2.71484, w0=(327000,'J/mol'), E0=(65133.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_4BrFO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_4BrFO->Br + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_N-1BrClFO-u0", + kinetics = ArrheniusBM(A=(25.9488,'m^3/(mol*s)'), n=1.37612, w0=(272,'kJ/mol'), E0=(18.8126,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_N-1BrClFO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_N-1BrClFO-u0 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_4BrFO->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_N-1BrClFO-u0 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_4BrFO->Br +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_Sp-5R!H-4R!H_N-1BrClFO-u0 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 682, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_N-4BrFO->Br", - kinetics = ArrheniusBM(A=(0.147314,'m^3/(mol*s)'), n=2.58017, w0=(327000,'J/mol'), E0=(64687.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_N-4BrFO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_N-4BrFO->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(717.254,'m^3/(mol*s)'), n=1.30041, w0=(272,'kJ/mol'), E0=(74.5508,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.35221910682086516, var=0.25165639362137593, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 1.890655317170107"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_N-4BrFO->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 1.890655317170107""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_N-4BrCFINOPSSi->C_3CCl->C_Ext-1C-R_Ext-1C-R_N-4BrFO->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 1.890655317170107 """, ) entry( index = 683, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(4.02363e-05,'m^3/(mol*s)'), n=3.27282, w0=(299500,'J/mol'), E0=(34631.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R_Ext-3C-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_Sp-5R!H=4R!H", + kinetics = ArrheniusBM(A=(2.7538,'m^3/(mol*s)'), n=1.95088, w0=(272,'kJ/mol'), E0=(65.6743,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_Sp-5R!H=4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_Sp-5R!H=4R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R_Ext-3C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_Sp-5R!H=4R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_1BrClFO-u0_N-Sp-4R!H=3C_N-1BrClFO->Cl_N-4R!H->F_N-4BrCClO->C_N-4BrClO->O_1FO->O_Ext-3C-R_Ext-3C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_Sp-5R!H=4R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 684, - label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(0.000151446,'m^3/(mol*s)'), n=2.66819, w0=(299500,'J/mol'), E0=(35825.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H", + kinetics = ArrheniusBM(A=(0.116843,'m^3/(mol*s)'), n=2.40658, w0=(272,'kJ/mol'), E0=(52.8436,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8088605316747004, var=0.11845617635557605, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H + Total Standard Deviation in ln(k): 2.722291848388196"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 2.722291848388196""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-1BrClFO-u0_3C-u1_4R!H->Cl_Ext-3C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-5BrCFINOPSSi-3C_6R!H->C_Ext-3C-R_Ext-5BrCFINOPSSi-R_Ext-5BrCFINOPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 2.722291848388196 """, ) entry( index = 685, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_8R!H->C", - kinetics = ArrheniusBM(A=(46.947,'m^3/(mol*s)'), n=1.75719, w0=(377500,'J/mol'), E0=(58353.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_8R!H->C + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_1BrClFO-u0", + kinetics = ArrheniusBM(A=(0.00730549,'m^3/(mol*s)'), n=2.76801, w0=(272,'kJ/mol'), E0=(38.4514,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_1BrClFO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_1BrClFO-u0 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_1BrClFO-u0 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_8R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_1BrClFO-u0 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 686, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_N-8R!H->C", - kinetics = ArrheniusBM(A=(131.082,'m^3/(mol*s)'), n=1.7963, w0=(377500,'J/mol'), E0=(82861.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_N-8R!H->C + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_N-1BrClFO-u0", + kinetics = ArrheniusBM(A=(5.30835,'m^3/(mol*s)'), n=1.91524, w0=(272,'kJ/mol'), E0=(62.684,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_N-1BrClFO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_N-1BrClFO-u0 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_N-8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_N-1BrClFO-u0 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_7R!H->F_N-8R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-5R!H=4R!H_N-1BrClFO-u0 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 687, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_7CCl->C", - kinetics = ArrheniusBM(A=(81.3833,'m^3/(mol*s)'), n=1.79753, w0=(377500,'J/mol'), E0=(80678,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_7CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_7CCl->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C", + kinetics = ArrheniusBM(A=(1.23504,'m^3/(mol*s)'), n=1.96419, w0=(272,'kJ/mol'), E0=(31.4286,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.38004813691876954, var=0.1331811840283738, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C + Total Standard Deviation in ln(k): 1.6865027817663514"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_7CCl->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C +Total Standard Deviation in ln(k): 1.6865027817663514""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_7CCl->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C +Total Standard Deviation in ln(k): 1.6865027817663514 """, ) entry( index = 688, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C", - kinetics = ArrheniusBM(A=(92.576,'m^3/(mol*s)'), n=1.74555, w0=(377500,'J/mol'), E0=(75558.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00043017316604630377, var=0.060884837498802906, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C - Total Standard Deviation in ln(k): 0.4957462722811417"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_1BrClFO-u0", + kinetics = ArrheniusBM(A=(0.00337555,'m^3/(mol*s)'), n=2.68113, w0=(272,'kJ/mol'), E0=(23.8303,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_1BrClFO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_1BrClFO-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C -Total Standard Deviation in ln(k): 0.4957462722811417""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_1BrClFO-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C -Total Standard Deviation in ln(k): 0.4957462722811417 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_1BrClFO-u0 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 689, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_7ClF->F", - kinetics = ArrheniusBM(A=(5.0283e-06,'m^3/(mol*s)'), n=3.08625, w0=(377500,'J/mol'), E0=(64514,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_7ClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_7ClF->F + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_N-1BrClFO-u0", + kinetics = ArrheniusBM(A=(204.093,'m^3/(mol*s)'), n=1.34615, w0=(272,'kJ/mol'), E0=(38.9583,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_N-1BrClFO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_N-1BrClFO-u0 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_7ClF->F + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_N-1BrClFO-u0 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_7ClF->F +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_4R!H->C_N-1BrClFO-u0 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 690, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_N-7ClF->F", - kinetics = ArrheniusBM(A=(2.16928e-07,'m^3/(mol*s)'), n=3.17306, w0=(377500,'J/mol'), E0=(60720.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_N-7ClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_N-7ClF->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C", + kinetics = ArrheniusBM(A=(1.82157e-05,'m^3/(mol*s)'), n=3.40746, w0=(263.14,'kJ/mol'), E0=(8.41962,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5773589129294956, var=1.1405462773939998, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C + Total Standard Deviation in ln(k): 3.5916346501421192"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_N-7ClF->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C +Total Standard Deviation in ln(k): 3.5916346501421192""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R_5R!H->Cl_Ext-3C-R_N-6R!H->F_Ext-6BrCClINOPSSi-R_Ext-6BrCClINOPSSi-R_N-7R!H->C_Ext-6BrCClINOPSSi-R_N-7ClF->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C +Total Standard Deviation in ln(k): 3.5916346501421192 """, ) entry( index = 691, - label = "Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C_Ext-4BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(0.000694859,'m^3/(mol*s)'), n=2.4156, w0=(377500,'J/mol'), E0=(52535.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C_Ext-4BrCFINOPSSi-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O", + kinetics = ArrheniusBM(A=(6.32748e-06,'m^3/(mol*s)'), n=3.53281, w0=(258.71,'kJ/mol'), E0=(15.5151,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6909966160507658, var=3.9561909001928433, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O + Total Standard Deviation in ln(k): 5.723625697507296"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O +Total Standard Deviation in ln(k): 5.723625697507296""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_1R->H_3BrCClFINOPSSi->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R_Sp-5R!H-4BrCFINOPSSi_5R!H->Cl_Ext-3C-R_Ext-3C-R_Ext-4BrCFINOPSSi-R_N-8R!H->C_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O +Total Standard Deviation in ln(k): 5.723625697507296 """, ) entry( index = 692, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F_Ext-6CO-R", - kinetics = ArrheniusBM(A=(0.00017113,'m^3/(mol*s)'), n=2.22654, w0=(327000,'J/mol'), E0=(64469.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F_Ext-6CO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F_Ext-6CO-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_1BrClFO->O", + kinetics = ArrheniusBM(A=(1.89325e-05,'m^3/(mol*s)'), n=3.38382, w0=(272,'kJ/mol'), E0=(37.5921,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_1BrClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_1BrClFO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F_Ext-6CO-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_1BrClFO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-1C-R_Ext-6CO-R_N-8R!H->F_Ext-6CO-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_1BrClFO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 693, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl_Ext-6C-R", - kinetics = ArrheniusBM(A=(4.30603e-10,'m^3/(mol*s)'), n=4.2585, w0=(327000,'J/mol'), E0=(54994.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl_Ext-6C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl_Ext-6C-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_N-1BrClFO->O", + kinetics = ArrheniusBM(A=(0.00908931,'m^3/(mol*s)'), n=2.64082, w0=(245.42,'kJ/mol'), E0=(30.8892,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_N-1BrClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_N-1BrClFO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl_Ext-6C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_N-1BrClFO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_7R!H->Cl_Ext-6C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_4ClO->O_N-1BrClFO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 694, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl_Ext-6C-R", - kinetics = ArrheniusBM(A=(1.68385e-08,'m^3/(mol*s)'), n=4.14292, w0=(327000,'J/mol'), E0=(58612.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl_Ext-6C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl_Ext-6C-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_N-4ClO->O", + kinetics = ArrheniusBM(A=(0.00123036,'m^3/(mol*s)'), n=2.89569, w0=(272,'kJ/mol'), E0=(27.0101,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_N-4ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_N-4ClO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl_Ext-6C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_N-4ClO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_6CO->C_Ext-6C-R_N-7R!H->Cl_Ext-6C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_N-4R!H->C_N-4ClO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 695, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_7R!H->Br", - kinetics = ArrheniusBM(A=(4.48911e-05,'m^3/(mol*s)'), n=3.19144, w0=(327000,'J/mol'), E0=(57601.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_7R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_7R!H->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1", + kinetics = ArrheniusBM(A=(0.000457003,'m^3/(mol*s)'), n=3.08165, w0=(269.156,'kJ/mol'), E0=(7.90331,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.13066049254889042, var=2.9071209498534136, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1',), comment="""BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1 + Total Standard Deviation in ln(k): 3.7464224101464527"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_7R!H->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1 +Total Standard Deviation in ln(k): 3.7464224101464527""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_7R!H->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 14 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1 +Total Standard Deviation in ln(k): 3.7464224101464527 """, ) entry( index = 696, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->Br", - kinetics = ArrheniusBM(A=(0.000113941,'m^3/(mol*s)'), n=3.20363, w0=(327000,'J/mol'), E0=(53677.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0", + kinetics = ArrheniusBM(A=(0.0121443,'m^3/(mol*s)'), n=2.68276, w0=(269.526,'kJ/mol'), E0=(17.2588,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.025793320265256013, var=2.4268269194737986, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0',), comment="""BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0 + Total Standard Deviation in ln(k): 3.187839028323095"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0 +Total Standard Deviation in ln(k): 3.187839028323095""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 10 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0 +Total Standard Deviation in ln(k): 3.187839028323095 """, ) entry( index = 697, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_6R!H->C", - kinetics = ArrheniusBM(A=(1.8714e-07,'m^3/(mol*s)'), n=3.7897, w0=(327000,'J/mol'), E0=(48918.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.00102068,'m^3/(mol*s)'), n=3.15929, w0=(299.5,'kJ/mol'), E0=(0.0695393,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.18824435061559772, var=12.508943138294745, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 7.563319630698585"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 7.563319630698585""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 7.563319630698585 """, ) entry( index = 698, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C", - kinetics = ArrheniusBM(A=(0.00123785,'m^3/(mol*s)'), n=2.06524, w0=(327000,'J/mol'), E0=(55767.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00217726397182622, var=0.011102202987407347, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C - Total Standard Deviation in ln(k): 0.21670341720437988"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C_Ext-1BrClFO-R", + kinetics = ArrheniusBM(A=(0.00549393,'m^3/(mol*s)'), n=2.84052, w0=(299.5,'kJ/mol'), E0=(48.0944,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C_Ext-1BrClFO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C_Ext-1BrClFO-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C -Total Standard Deviation in ln(k): 0.21670341720437988""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C_Ext-1BrClFO-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C -Total Standard Deviation in ln(k): 0.21670341720437988 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_3BrCClFINOPSSi->C_Ext-1BrClFO-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 699, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_7R!H->C", - kinetics = ArrheniusBM(A=(6.69523e-06,'m^3/(mol*s)'), n=3.1208, w0=(327000,'J/mol'), E0=(49362.7,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.00394725,'m^3/(mol*s)'), n=2.7805, w0=(262.033,'kJ/mol'), E0=(12.9502,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0531671349412505, var=2.5406890711494983, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 3.3290410837915485"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 3.3290410837915485""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 3.3290410837915485 """, ) entry( index = 700, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(9.80673e-05,'m^3/(mol*s)'), n=3.09159, w0=(327000,'J/mol'), E0=(44930.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_N-7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R", + kinetics = ArrheniusBM(A=(0.068553,'m^3/(mol*s)'), n=2.37581, w0=(267.57,'kJ/mol'), E0=(18.0876,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005774442206094593, var=3.275590353876276, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R + Total Standard Deviation in ln(k): 3.642796888787234"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R +Total Standard Deviation in ln(k): 3.642796888787234""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R +Total Standard Deviation in ln(k): 3.642796888787234 """, ) entry( index = 701, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(4.19327e-23,'m^3/(mol*s)'), n=8.71176, w0=(327000,'J/mol'), E0=(12605.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.21062193305203852, var=0.9466580687919577, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R - Total Standard Deviation in ln(k): 2.4797349936631594"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O", + kinetics = ArrheniusBM(A=(0.0181845,'m^3/(mol*s)'), n=2.51252, w0=(272,'kJ/mol'), E0=(14.4416,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1295159349359336, var=3.912327246186039, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O + Total Standard Deviation in ln(k): 4.290703467973239"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R -Total Standard Deviation in ln(k): 2.4797349936631594""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O +Total Standard Deviation in ln(k): 4.290703467973239""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R -Total Standard Deviation in ln(k): 2.4797349936631594 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O +Total Standard Deviation in ln(k): 4.290703467973239 """, ) entry( index = 702, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_6R!H->Br", - kinetics = ArrheniusBM(A=(0.000169094,'m^3/(mol*s)'), n=3.20047, w0=(327000,'J/mol'), E0=(59735.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_6R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_6R!H->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(151.351,'m^3/(mol*s)'), n=1.41346, w0=(272,'kJ/mol'), E0=(19.2251,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.9608509848699642, var=1.5863375183402106, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R + Total Standard Deviation in ln(k): 7.451722924515038"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_6R!H->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R +Total Standard Deviation in ln(k): 7.451722924515038""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_6R!H->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R +Total Standard Deviation in ln(k): 7.451722924515038 """, ) entry( index = 703, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br", - kinetics = ArrheniusBM(A=(0.00031634,'m^3/(mol*s)'), n=2.69819, w0=(327000,'J/mol'), E0=(64357.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00042300009736377073, var=3.8370015898923895, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br - Total Standard Deviation in ln(k): 3.927991179688995"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(4.43941,'m^3/(mol*s)'), n=1.76166, w0=(272,'kJ/mol'), E0=(1.39272,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br -Total Standard Deviation in ln(k): 3.927991179688995""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br -Total Standard Deviation in ln(k): 3.927991179688995 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 704, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F", - kinetics = ArrheniusBM(A=(67749.1,'m^3/(mol*s)'), n=0.0635332, w0=(327000,'J/mol'), E0=(62027.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.009251539627005093, var=36.60222126377477, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F - Total Standard Deviation in ln(k): 12.151846111405472"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_N-Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(1.4941,'m^3/(mol*s)'), n=2.07904, w0=(272,'kJ/mol'), E0=(46.1346,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_N-Sp-5R!H-4R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F -Total Standard Deviation in ln(k): 12.151846111405472""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F -Total Standard Deviation in ln(k): 12.151846111405472 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_Ext-4R!H-R_N-Sp-5R!H-4R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 705, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_N-5R!H->F", - kinetics = ArrheniusBM(A=(0.00897965,'m^3/(mol*s)'), n=1.86068, w0=(327000,'J/mol'), E0=(41582.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_N-5R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_N-5R!H->F + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_4R!H->Cl", + kinetics = ArrheniusBM(A=(0.0597365,'m^3/(mol*s)'), n=2.3895, w0=(272,'kJ/mol'), E0=(28.4542,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_N-5R!H->F + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_N-5R!H->F +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 706, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R_Ext-4BrCO-R", - kinetics = ArrheniusBM(A=(9.26597e-06,'m^3/(mol*s)'), n=3.28359, w0=(327000,'J/mol'), E0=(61704.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R_Ext-4BrCO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R_Ext-4BrCO-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(7.0942e-06,'m^3/(mol*s)'), n=3.45254, w0=(272,'kJ/mol'), E0=(9.50222,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4670151349553045, var=7.474347444498696, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl + Total Standard Deviation in ln(k): 6.654200772374844"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R_Ext-4BrCO-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl +Total Standard Deviation in ln(k): 6.654200772374844""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-4BrCO-R_5R!H->C_Ext-4BrCO-R_Ext-3C-R_Ext-4BrCO-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl +Total Standard Deviation in ln(k): 6.654200772374844 """, ) entry( index = 707, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R", - kinetics = ArrheniusBM(A=(9.46418e-07,'m^3/(mol*s)'), n=3.44684, w0=(327000,'J/mol'), E0=(49408.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_4CO->C", + kinetics = ArrheniusBM(A=(0.0703235,'m^3/(mol*s)'), n=2.34313, w0=(272,'kJ/mol'), E0=(24.1416,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_4CO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_4CO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_N-4BrCO->Br_4CO->C_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_4CO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 708, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C_Ext-5CClO-R", - kinetics = ArrheniusBM(A=(0.128823,'m^3/(mol*s)'), n=2.44703, w0=(299500,'J/mol'), E0=(52763.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C_Ext-5CClO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C_Ext-5CClO-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_N-4CO->C", + kinetics = ArrheniusBM(A=(0.0290111,'m^3/(mol*s)'), n=2.3822, w0=(272,'kJ/mol'), E0=(40.8088,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_N-4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_N-4CO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C_Ext-5CClO-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_N-4CO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_3BrCClFINOPSSi->O_Ext-1C-R_4R!H->Cl_Ext-1C-R_Ext-1C-R_N-5R!H->F_Ext-5CClO-R_N-7R!H->Cl_N-6R!H->C_N-3O-u1_7BrCFINOPSSi->C_Ext-5CClO-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_3BrClO->O_N-4R!H->Cl_N-4CO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 709, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C", - kinetics = ArrheniusBM(A=(0.0950297,'m^3/(mol*s)'), n=2.23434, w0=(327000,'J/mol'), E0=(60928,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.025810795774380422, var=1.9645965740273679, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C - Total Standard Deviation in ln(k): 2.874769467170316"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_N-3BrClO->O", + kinetics = ArrheniusBM(A=(80.5994,'m^3/(mol*s)'), n=1.63822, w0=(245.42,'kJ/mol'), E0=(35.2843,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_N-3BrClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_N-3BrClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C -Total Standard Deviation in ln(k): 2.874769467170316""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_N-3BrClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C -Total Standard Deviation in ln(k): 2.874769467170316 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_Ext-1BrClFO-R_N-3BrClO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 710, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_N-3CCl->C", - kinetics = ArrheniusBM(A=(1.71214e+06,'m^3/(mol*s)'), n=0.133752, w0=(283500,'J/mol'), E0=(44105.6,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_N-3CCl->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_N-3CCl->C + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_1BrClFO->O", + kinetics = ArrheniusBM(A=(49.219,'m^3/(mol*s)'), n=1.86416, w0=(245.42,'kJ/mol'), E0=(28.1333,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_1BrClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_1BrClFO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_N-3CCl->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_1BrClFO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_N-3CCl->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_1BrClFO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 711, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.0320252,'m^3/(mol*s)'), n=2.41998, w0=(327000,'J/mol'), E0=(63533.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.0240540358455134e-05, var=0.22556492885482587, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R - Total Standard Deviation in ln(k): 0.952173243971634"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_N-1BrClFO->O", + kinetics = ArrheniusBM(A=(8.50529,'m^3/(mol*s)'), n=1.86514, w0=(245.42,'kJ/mol'), E0=(27.3857,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_N-1BrClFO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_N-1BrClFO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R -Total Standard Deviation in ln(k): 0.952173243971634""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_N-1BrClFO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R -Total Standard Deviation in ln(k): 0.952173243971634 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_1BrClFO-u0_N-3BrCClFINOPSSi->C_N-1BrClFO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 712, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R", - kinetics = ArrheniusBM(A=(0.21039,'m^3/(mol*s)'), n=1.87409, w0=(327000,'J/mol'), E0=(75354.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0", + kinetics = ArrheniusBM(A=(9.11766e-05,'m^3/(mol*s)'), n=3.25915, w0=(268.23,'kJ/mol'), E0=(2.08301,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2654947387831439, var=7.788100361311907, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0 + Total Standard Deviation in ln(k): 6.261720105209482"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0 +Total Standard Deviation in ln(k): 6.261720105209482""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_N-5R!H->C_Ext-4C-R_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0 +Total Standard Deviation in ln(k): 6.261720105209482 """, ) entry( index = 713, - label = "Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(134.809,'m^3/(mol*s)'), n=1.77494, w0=(377500,'J/mol'), E0=(80872.9,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C_Ext-4C-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_3BrCClFINOPSSi->Br", + kinetics = ArrheniusBM(A=(1.3609e+06,'m^3/(mol*s)'), n=0.498188, w0=(245.42,'kJ/mol'), E0=(46.1405,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_3BrCClFINOPSSi->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_3BrCClFINOPSSi->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C_Ext-4C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_3BrCClFINOPSSi->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_3R->H_1R->C_1C-u0_Ext-1C-R_Sp-4R!H-1C_4R!H->C_Ext-1C-R_Ext-1C-R_N-5R!H->F_N-5CClO->O_N-5CCl->C_Ext-4C-R_Ext-4C-R_N-7R!H->F_N-7CCl->C_Ext-4C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_3BrCClFINOPSSi->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 714, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_7CF->C", - kinetics = ArrheniusBM(A=(0.000113403,'m^3/(mol*s)'), n=2.24537, w0=(327000,'J/mol'), E0=(45871.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_7CF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_7CF->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br", + kinetics = ArrheniusBM(A=(0.000128554,'m^3/(mol*s)'), n=3.16506, w0=(275.833,'kJ/mol'), E0=(4.57928,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.21719781774309602, var=13.483914914631317, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br + Total Standard Deviation in ln(k): 7.90720069551793"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_7CF->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br +Total Standard Deviation in ln(k): 7.90720069551793""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_7CF->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br +Total Standard Deviation in ln(k): 7.90720069551793 """, ) entry( index = 715, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_N-7CF->C", - kinetics = ArrheniusBM(A=(6.47964e-05,'m^3/(mol*s)'), n=2.51178, w0=(327000,'J/mol'), E0=(57229.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_N-7CF->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_N-7CF->C + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_3CClO->Cl", + kinetics = ArrheniusBM(A=(1.50923e+06,'m^3/(mol*s)'), n=0.331641, w0=(256,'kJ/mol'), E0=(25.5497,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_3CClO->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_3CClO->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_N-7CF->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_3CClO->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_4R!H->Cl_Ext-3BrCClFINOPSSi-R_N-5R!H->Cl_Sp-5BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_Ext-3BrCClFINOPSSi-R_N-5BrCFINOPSSi->O_5CF->F_Ext-1C-R_N-7R!H->Br_N-6R!H->C_N-7CF->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_3CClO->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 716, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl", - kinetics = ArrheniusBM(A=(2.59266e-10,'m^3/(mol*s)'), n=4.91929, w0=(327000,'J/mol'), E0=(47373.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04950991903578138, var=0.9251149149221315, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl - Total Standard Deviation in ln(k): 2.0526090012833413"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl", + kinetics = ArrheniusBM(A=(2.59015e-06,'m^3/(mol*s)'), n=3.62508, w0=(285.75,'kJ/mol'), E0=(6.26909,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.9940632303698039, var=64.85312634483438, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl + Total Standard Deviation in ln(k): 18.642066326110125"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl -Total Standard Deviation in ln(k): 2.0526090012833413""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl +Total Standard Deviation in ln(k): 18.642066326110125""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl -Total Standard Deviation in ln(k): 2.0526090012833413 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl +Total Standard Deviation in ln(k): 18.642066326110125 """, ) entry( index = 717, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_N-7R!H->Cl", - kinetics = ArrheniusBM(A=(0.000250735,'m^3/(mol*s)'), n=3.18369, w0=(327000,'J/mol'), E0=(53802,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_N-7R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_N-7R!H->Cl + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_3CO->C", + kinetics = ArrheniusBM(A=(83.5364,'m^3/(mol*s)'), n=1.48277, w0=(299.5,'kJ/mol'), E0=(71.6278,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_3CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_3CO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_N-7R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_3CO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_N-7R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_3CO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 718, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C", - kinetics = ArrheniusBM(A=(7.4482e-05,'m^3/(mol*s)'), n=2.91197, w0=(327000,'J/mol'), E0=(61793.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0032305823749292505, var=5.695912041414659, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C - Total Standard Deviation in ln(k): 4.7926398188971575"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_N-3CO->C", + kinetics = ArrheniusBM(A=(3523.39,'m^3/(mol*s)'), n=0.999173, w0=(272,'kJ/mol'), E0=(16.8442,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_N-3CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_N-3CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C -Total Standard Deviation in ln(k): 4.7926398188971575""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_N-3CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C -Total Standard Deviation in ln(k): 4.7926398188971575 +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_3BrCClFINOPSSi-u1_N-1BrClFO-u0_N-3BrCClFINOPSSi->Br_N-3CClO->Cl_N-3CO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 719, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.0200628,'m^3/(mol*s)'), n=2.08964, w0=(327000,'J/mol'), E0=(72419.8,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1", + kinetics = ArrheniusBM(A=(0.072914,'m^3/(mol*s)'), n=2.56158, w0=(273.38,'kJ/mol'), E0=(9.07456,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17059233194272588, var=1.1456758531408489, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1',), comment="""BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1 + Total Standard Deviation in ln(k): 2.5744171724122804"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1 +Total Standard Deviation in ln(k): 2.5744171724122804""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 9 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1 +Total Standard Deviation in ln(k): 2.5744171724122804 """, ) entry( index = 720, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_6R!H->F", - kinetics = ArrheniusBM(A=(0.00843525,'m^3/(mol*s)'), n=1.82185, w0=(327000,'J/mol'), E0=(49437.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_6R!H->F + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_1BrClFO->Br", + kinetics = ArrheniusBM(A=(8949.92,'m^3/(mol*s)'), n=1.08089, w0=(245.42,'kJ/mol'), E0=(42.899,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_1BrClFO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_1BrClFO->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_6R!H->F + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_1BrClFO->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_6R!H->F +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_1BrClFO->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 721, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_N-6R!H->F", - kinetics = ArrheniusBM(A=(0.000319131,'m^3/(mol*s)'), n=2.84493, w0=(327000,'J/mol'), E0=(45294.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_N-6R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_N-6R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br", + kinetics = ArrheniusBM(A=(0.348277,'m^3/(mol*s)'), n=2.36983, w0=(276.875,'kJ/mol'), E0=(11.355,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.020732688923790994, var=0.6856280462375826, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br',), comment="""BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br + Total Standard Deviation in ln(k): 1.7120661483340962"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_N-6R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br +Total Standard Deviation in ln(k): 1.7120661483340962""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_N-4BrCFINOPSSi->F_3BrCClFINOPSSi->C_Ext-1C-R_Ext-1C-R_Ext-1C-R_4BrCO->C_5R!H->F_N-6R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br +Total Standard Deviation in ln(k): 1.7120661483340962 """, ) entry( index = 722, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R", - kinetics = ArrheniusBM(A=(0.000729546,'m^3/(mol*s)'), n=3.08162, w0=(327000,'J/mol'), E0=(63181.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00012636295401745456, var=0.049515701782837096, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R - Total Standard Deviation in ln(k): 0.44641362804307605"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0", + kinetics = ArrheniusBM(A=(0.635249,'m^3/(mol*s)'), n=2.30095, w0=(273.643,'kJ/mol'), E0=(12.5792,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.004750096094866444, var=0.7883221384137206, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0',), comment="""BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0 + Total Standard Deviation in ln(k): 1.7918892102750057"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R -Total Standard Deviation in ln(k): 0.44641362804307605""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0 +Total Standard Deviation in ln(k): 1.7918892102750057""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R -Total Standard Deviation in ln(k): 0.44641362804307605 +BM rule fitted to 7 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0 +Total Standard Deviation in ln(k): 1.7918892102750057 """, ) entry( index = 723, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_7R!H->C", - kinetics = ArrheniusBM(A=(0.00133416,'m^3/(mol*s)'), n=2.78212, w0=(327000,'J/mol'), E0=(57697.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_7R!H->C + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.221635,'m^3/(mol*s)'), n=2.53078, w0=(299.5,'kJ/mol'), E0=(37.4654,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_3BrCClFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_7R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_3BrCClFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_7R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_3BrCClFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 724, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_N-7R!H->C", - kinetics = ArrheniusBM(A=(0.208167,'m^3/(mol*s)'), n=1.78944, w0=(327000,'J/mol'), E0=(53867.6,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_N-7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(0.562779,'m^3/(mol*s)'), n=2.29956, w0=(269.333,'kJ/mol'), E0=(11.2407,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03520984233815562, var=0.8714983533367342, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 1.9599688512558078"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 1.9599688512558078""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 1.9599688512558078 """, ) entry( index = 725, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R_Ext-4C-R", - kinetics = ArrheniusBM(A=(18.7578,'m^3/(mol*s)'), n=1.67817, w0=(327000,'J/mol'), E0=(75299.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R_Ext-4C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O", + kinetics = ArrheniusBM(A=(0.402836,'m^3/(mol*s)'), n=2.34729, w0=(272,'kJ/mol'), E0=(7.45893,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2103366556413032, var=1.1568838775993893, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O + Total Standard Deviation in ln(k): 2.6847477695313136"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O +Total Standard Deviation in ln(k): 2.6847477695313136""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#1C_4BrCFINOPSSi->C_N-Sp-4C=1C_Ext-4C-R_5R!H->C_Ext-4C-R_Ext-1C-R_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O +Total Standard Deviation in ln(k): 2.6847477695313136 """, ) entry( index = 726, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.1699e-10,'m^3/(mol*s)'), n=5.02603, w0=(327000,'J/mol'), E0=(48371,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.056982599919405415, var=1.3994413331237787, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R - Total Standard Deviation in ln(k): 2.514733569206707"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R", + kinetics = ArrheniusBM(A=(0.427653,'m^3/(mol*s)'), n=2.35078, w0=(272,'kJ/mol'), E0=(19.4629,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09283476352927283, var=2.475874757079821, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R + Total Standard Deviation in ln(k): 3.387686305098207"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 2.514733569206707""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R +Total Standard Deviation in ln(k): 3.387686305098207""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R -Total Standard Deviation in ln(k): 2.514733569206707 +BM rule fitted to 4 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R +Total Standard Deviation in ln(k): 3.387686305098207 """, ) entry( index = 727, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R", - kinetics = ArrheniusBM(A=(0.000135758,'m^3/(mol*s)'), n=2.72245, w0=(327000,'J/mol'), E0=(61722.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.004965174766263925, var=8.329021544654031, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R - Total Standard Deviation in ln(k): 5.798149619022849"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1.53031,'m^3/(mol*s)'), n=2.19957, w0=(272,'kJ/mol'), E0=(3.80416,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.282960222810669, var=8.257559341124429, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 8.984318720355718"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 5.798149619022849""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 8.984318720355718""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 5.798149619022849 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 8.984318720355718 """, ) entry( index = 728, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_7R!H->F", - kinetics = ArrheniusBM(A=(0.0167469,'m^3/(mol*s)'), n=2.76768, w0=(327000,'J/mol'), E0=(71015.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_7R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_7R!H->F + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H", + kinetics = ArrheniusBM(A=(220.761,'m^3/(mol*s)'), n=1.59458, w0=(272,'kJ/mol'), E0=(64.1767,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_7R!H->F + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_7R!H->F +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_Sp-5R!H=4R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 729, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_N-7R!H->F", - kinetics = ArrheniusBM(A=(0.0102091,'m^3/(mol*s)'), n=2.77509, w0=(327000,'J/mol'), E0=(68497.1,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_N-7R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_N-7R!H->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H", + kinetics = ArrheniusBM(A=(78.1584,'m^3/(mol*s)'), n=1.70333, w0=(272,'kJ/mol'), E0=(16.3514,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.0174669886314587, var=7.5380643838169705, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H + Total Standard Deviation in ln(k): 10.573120074889856"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_N-7R!H->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 10.573120074889856""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_N-3BrCClFINOPSSi->O_N-3CClF->F_Ext-1C-R_4R!H->Cl_Ext-1C-R_5R!H->Cl_Ext-1C-R_N-6R!H->F_N-6BrCClINOPSSi->Cl_Ext-6CO-R_3CCl->C_Ext-6CO-R_N-7R!H->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H +Total Standard Deviation in ln(k): 10.573120074889856 """, ) entry( index = 730, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(0.00016077,'m^3/(mol*s)'), n=3.1849, w0=(327000,'J/mol'), E0=(67813.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_Ext-8R!H-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(177.245,'m^3/(mol*s)'), n=1.57612, w0=(272,'kJ/mol'), E0=(13.8028,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_Ext-8R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_Ext-8R!H-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 731, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_8R!H->C", - kinetics = ArrheniusBM(A=(0.0001693,'m^3/(mol*s)'), n=3.21727, w0=(327000,'J/mol'), E0=(59814.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_8R!H->C + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-Sp-5R!H-4R!H", + kinetics = ArrheniusBM(A=(234.788,'m^3/(mol*s)'), n=1.5918, w0=(272,'kJ/mol'), E0=(61.4167,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-Sp-5R!H-4R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_8R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_1ClO->O_Ext-1O-R_Ext-4R!H-R_N-Sp-5R!H=4R!H_N-Sp-5R!H-4R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 732, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(0.000306394,'m^3/(mol*s)'), n=3.18453, w0=(327000,'J/mol'), E0=(60721.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_N-8R!H->C + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_N-1ClO->O", + kinetics = ArrheniusBM(A=(8060.2,'m^3/(mol*s)'), n=1.07817, w0=(256,'kJ/mol'), E0=(22.1188,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_N-1ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_N-1ClO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_N-8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_N-1ClO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_5R!H->Cl_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_N-6CClFINOPSSi->C_Ext-1C-R_7R!H->Cl_Ext-1C-R_N-8R!H->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_1ClO-u0_N-3BrCClFINOPSSi->C_N-1ClO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 733, - label = "Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.000241094,'m^3/(mol*s)'), n=2.88397, w0=(327000,'J/mol'), E0=(67374.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R + label = "Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_N-1ClO-u0", + kinetics = ArrheniusBM(A=(49.4221,'m^3/(mol*s)'), n=1.71189, w0=(299.5,'kJ/mol'), E0=(51.8349,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_N-1ClO-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_N-1ClO-u0 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_N-1ClO-u0 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_1BrCClFO->C_1C-u0_Ext-3BrCClFINOPSSi-R_N-4R!H->Cl_3BrCClFINOPSSi-u1_Sp-4BrCFINOPSSi-3BrBrCCClFFIINNOOPPSSSiSi_4BrCFINOPSSi->F_Ext-1C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_N-5CFO->O_Ext-3BrCClFINOPSSi-R_N-6R!H->Br_6CClFINOPSSi->C_Ext-3BrCClFINOPSSi-R_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-1R->H_N-1BrCClFO->C_N-3BrCClFINOPSSi-u1_N-1BrClFO->Br_N-1ClO-u0 Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/Disproportionation-Y/rules.py b/input/kinetics/families/Disproportionation-Y/rules.py index c78bd029df..91c164df7e 100644 --- a/input/kinetics/families/Disproportionation-Y/rules.py +++ b/input/kinetics/families/Disproportionation-Y/rules.py @@ -9,809 +9,809 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(2.71536e+09,'m^3/(mol*s)'), n=-0.60604, w0=(561986,'J/mol'), E0=(66460.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.011989902655148222, var=0.5275280256637414, Tref=1000.0, N=42, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 42 training reactions at node Root - Total Standard Deviation in ln(k): 1.4861870149624394"""), + kinetics = ArrheniusBM(A=(1.95038e+09,'m^3/(mol*s)'), n=-0.548205, w0=(561.986,'kJ/mol'), E0=(67.5776,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.037955888107328244, var=0.5416415960068013, Tref=1000.0, N=42, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 42 training reactions at node Root + Total Standard Deviation in ln(k): 1.5707774746612695"""), rank = 11, shortDesc = """BM rule fitted to 42 training reactions at node Root -Total Standard Deviation in ln(k): 1.4861870149624394""", +Total Standard Deviation in ln(k): 1.5707774746612695""", longDesc = """ BM rule fitted to 42 training reactions at node Root -Total Standard Deviation in ln(k): 1.4861870149624394 +Total Standard Deviation in ln(k): 1.5707774746612695 """, ) entry( index = 2, label = "Root_4R->F", - kinetics = ArrheniusBM(A=(4.44453e+26,'m^3/(mol*s)'), n=-6.25402, w0=(494250,'J/mol'), E0=(83616.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.25616760566121266, var=80.80783887470666, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->F',), comment="""BM rule fitted to 2 training reactions at node Root_4R->F - Total Standard Deviation in ln(k): 18.664838402417764"""), + kinetics = ArrheniusBM(A=(6.43571e+14,'m^3/(mol*s)'), n=-2.67614, w0=(494.25,'kJ/mol'), E0=(64.7481,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.22460824921085948, var=134.54106679976957, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->F',), comment="""BM rule fitted to 2 training reactions at node Root_4R->F + Total Standard Deviation in ln(k): 23.817633138254063"""), rank = 11, shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->F -Total Standard Deviation in ln(k): 18.664838402417764""", +Total Standard Deviation in ln(k): 23.817633138254063""", longDesc = """ BM rule fitted to 2 training reactions at node Root_4R->F -Total Standard Deviation in ln(k): 18.664838402417764 +Total Standard Deviation in ln(k): 23.817633138254063 """, ) entry( index = 3, - label = "Root_N-4R->F", - kinetics = ArrheniusBM(A=(2.66406e+09,'m^3/(mol*s)'), n=-0.603306, w0=(565373,'J/mol'), E0=(66428.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.014863932080599407, var=0.5183064699482094, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""BM rule fitted to 40 training reactions at node Root_N-4R->F - Total Standard Deviation in ln(k): 1.4806256024669349"""), + label = "Root_4R->F_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(6e+07,'m^3/(mol*s)'), n=8.65264e-08, w0=(540.5,'kJ/mol'), E0=(51.3672,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->F_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R->F_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 40 training reactions at node Root_N-4R->F -Total Standard Deviation in ln(k): 1.4806256024669349""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->F_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 40 training reactions at node Root_N-4R->F -Total Standard Deviation in ln(k): 1.4806256024669349 +BM rule fitted to 1 training reactions at node Root_4R->F_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 4, - label = "Root_4R->F_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(6e+07,'m^3/(mol*s)'), n=0, w0=(540500,'J/mol'), E0=(58191.4,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->F_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R->F_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->F", + kinetics = ArrheniusBM(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, w0=(565.373,'kJ/mol'), E0=(67.529,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""BM rule fitted to 40 training reactions at node Root_N-4R->F + Total Standard Deviation in ln(k): 1.5817130897110032"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->F_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 40 training reactions at node Root_N-4R->F +Total Standard Deviation in ln(k): 1.5817130897110032""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_4R->F_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 40 training reactions at node Root_N-4R->F +Total Standard Deviation in ln(k): 1.5817130897110032 """, ) entry( index = 5, label = "Root_N-4R->F_4BrCClHINOPSSi->H", - kinetics = ArrheniusBM(A=(5.44775e+07,'m^3/(mol*s)'), n=-0.0316363, w0=(587271,'J/mol'), E0=(58727.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.01707252228861849, var=0.4922028501234509, Tref=1000.0, N=35, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H',), comment="""BM rule fitted to 35 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H - Total Standard Deviation in ln(k): 1.4493611807740134"""), + kinetics = ArrheniusBM(A=(9.26217e+08,'m^3/(mol*s)'), n=-0.393254, w0=(587.271,'kJ/mol'), E0=(89.7327,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1228139103182426, var=0.43648628781354337, Tref=1000.0, N=35, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H',), comment="""BM rule fitted to 35 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H + Total Standard Deviation in ln(k): 1.633048170813853"""), rank = 11, shortDesc = """BM rule fitted to 35 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H -Total Standard Deviation in ln(k): 1.4493611807740134""", +Total Standard Deviation in ln(k): 1.633048170813853""", longDesc = """ BM rule fitted to 35 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H -Total Standard Deviation in ln(k): 1.4493611807740134 +Total Standard Deviation in ln(k): 1.633048170813853 """, ) entry( index = 6, - label = "Root_N-4R->F_N-4BrCClHINOPSSi->H", - kinetics = ArrheniusBM(A=(5.29656e+06,'m^3/(mol*s)'), n=-3.1555e-08, w0=(412084,'J/mol'), E0=(26156.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.014574479897016551, var=0.41251385941446495, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->H',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H - Total Standard Deviation in ln(k): 1.3242053425971314"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s", + kinetics = ArrheniusBM(A=(1.03325e+08,'m^3/(mol*s)'), n=-0.10198, w0=(502.214,'kJ/mol'), E0=(80.978,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.040303452153434116, var=0.44269224600189444, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s',), comment="""BM rule fitted to 14 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s + Total Standard Deviation in ln(k): 1.4351178847502755"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H -Total Standard Deviation in ln(k): 1.3242053425971314""", + shortDesc = """BM rule fitted to 14 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s +Total Standard Deviation in ln(k): 1.4351178847502755""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H -Total Standard Deviation in ln(k): 1.3242053425971314 +BM rule fitted to 14 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s +Total Standard Deviation in ln(k): 1.4351178847502755 """, ) entry( index = 7, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s", - kinetics = ArrheniusBM(A=(5.32386e+07,'m^3/(mol*s)'), n=-0.0143471, w0=(502214,'J/mol'), E0=(50221.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.008673259761464441, var=0.3987527953273712, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s',), comment="""BM rule fitted to 14 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s - Total Standard Deviation in ln(k): 1.2877196841523404"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.12169e+08,'m^3/(mol*s)'), n=-0.154964, w0=(502.944,'kJ/mol'), E0=(84.3246,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05546314533673813, var=0.2444209731576579, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R + Total Standard Deviation in ln(k): 1.1304745998395005"""), rank = 11, - shortDesc = """BM rule fitted to 14 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s -Total Standard Deviation in ln(k): 1.2877196841523404""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R +Total Standard Deviation in ln(k): 1.1304745998395005""", longDesc = """ -BM rule fitted to 14 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s -Total Standard Deviation in ln(k): 1.2877196841523404 +BM rule fitted to 9 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R +Total Standard Deviation in ln(k): 1.1304745998395005 """, ) entry( index = 8, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s", - kinetics = ArrheniusBM(A=(7.29643e+07,'m^3/(mol*s)'), n=-0.251266, w0=(643976,'J/mol'), E0=(31837.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.009109015325134737, var=0.4965629106420655, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s',), comment="""BM rule fitted to 21 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s - Total Standard Deviation in ln(k): 1.43556805227485"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl", + kinetics = ArrheniusBM(A=(3.93828e+07,'m^3/(mol*s)'), n=2.18518e-08, w0=(502.625,'kJ/mol'), E0=(69.1925,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.9910962214145728e-08, var=0.09662781974709742, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl + Total Standard Deviation in ln(k): 0.6231722624186179"""), rank = 11, - shortDesc = """BM rule fitted to 21 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s -Total Standard Deviation in ln(k): 1.43556805227485""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl +Total Standard Deviation in ln(k): 0.6231722624186179""", longDesc = """ -BM rule fitted to 21 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s -Total Standard Deviation in ln(k): 1.43556805227485 +BM rule fitted to 8 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl +Total Standard Deviation in ln(k): 0.6231722624186179 """, ) entry( index = 9, - label = "Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(8.16667e+06,'m^3/(mol*s)'), n=2.43385e-08, w0=(406210,'J/mol'), E0=(31825.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12083959715619644, var=0.029204416481743677, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H - Total Standard Deviation in ln(k): 0.6462122641896045"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(3.33333e+07,'m^3/(mol*s)'), n=-3.43268e-08, w0=(505.5,'kJ/mol'), E0=(81.7025,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=9.978460642146985e-10, var=9.686420317913478e-19, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R + Total Standard Deviation in ln(k): 4.480203429618348e-09"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 0.6462122641896045""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R +Total Standard Deviation in ln(k): 4.480203429618348e-09""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 0.6462122641896045 +BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R +Total Standard Deviation in ln(k): 4.480203429618348e-09 """, ) entry( index = 10, - label = "Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(3.9685e+06,'m^3/(mol*s)'), n=-1.37125e-08, w0=(416000,'J/mol'), E0=(22080.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.09936838897626549, var=0.4932773509929155, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H - Total Standard Deviation in ln(k): 1.6576690667124168"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(3.33333e+07,'m^3/(mol*s)'), n=1.64263e-09, w0=(505.5,'kJ/mol'), E0=(80.577,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=9.815060341590657e-10, var=3.386629381064704e-17, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R + Total Standard Deviation in ln(k): 1.4132602008860625e-08"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 1.6576690667124168""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R +Total Standard Deviation in ln(k): 1.4132602008860625e-08""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 1.6576690667124168 +BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R +Total Standard Deviation in ln(k): 1.4132602008860625e-08 """, ) entry( index = 11, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(4.05117e+07,'m^3/(mol*s)'), n=-0.0223185, w0=(502944,'J/mol'), E0=(50294.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.013491724819706123, var=0.22974801437028444, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R - Total Standard Deviation in ln(k): 0.9948091594261502"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(3.33333e+07,'m^3/(mol*s)'), n=1.26221e-08, w0=(505.5,'kJ/mol'), E0=(80.0465,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R_Ext-2R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.9948091594261502""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.9948091594261502 +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 12, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(7.93704e+07,'m^3/(mol*s)'), n=-7.25844e-07, w0=(501667,'J/mol'), E0=(50166.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-7.560021666006558e-08, var=0.36033988307570763, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R - Total Standard Deviation in ln(k): 1.2034089153659"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(3.9685e+07,'m^3/(mol*s)'), n=1.16228e-07, w0=(501.667,'kJ/mol'), E0=(65.0019,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.8958119496026825e-09, var=0.36033976299573556, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R + Total Standard Deviation in ln(k): 1.2034085296664583"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R -Total Standard Deviation in ln(k): 1.2034089153659""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R +Total Standard Deviation in ln(k): 1.2034085296664583""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R -Total Standard Deviation in ln(k): 1.2034089153659 +BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R +Total Standard Deviation in ln(k): 1.2034085296664583 """, ) entry( index = 13, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=0, w0=(505500,'J/mol'), E0=(50550,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(5e+07,'m^3/(mol*s)'), n=1.49851e-09, w0=(505.5,'kJ/mol'), E0=(77.9047,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Ext-2R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Ext-2R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Ext-2R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 14, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=0, w0=(494000,'J/mol'), E0=(49400,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(2.5e+07,'m^3/(mol*s)'), n=-5.10956e-09, w0=(505.5,'kJ/mol'), E0=(80.5928,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Sp-2R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Sp-2R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Sp-2R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 15, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(6.43469e+07,'m^3/(mol*s)'), n=-0.238147, w0=(633333,'J/mol'), E0=(44842.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4721424134947334, var=0.6397922503553959, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R - Total Standard Deviation in ln(k): 2.789815210005193"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_N-Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(5e+07,'m^3/(mol*s)'), n=2.26005e-09, w0=(494,'kJ/mol'), E0=(71.8025,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_N-Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R -Total Standard Deviation in ln(k): 2.789815210005193""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R -Total Standard Deviation in ln(k): 2.789815210005193 +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 16, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(2.08509e+09,'m^3/(mol*s)'), n=-0.556928, w0=(671500,'J/mol'), E0=(67150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.038334311443416605, var=0.5015770793411518, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H - Total Standard Deviation in ln(k): 1.516112980431913"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(5e+07,'m^3/(mol*s)'), n=3.05625e-08, w0=(505.5,'kJ/mol'), E0=(83.5404,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 1.516112980431913""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 1.516112980431913 +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 17, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(7.37471e+08,'m^3/(mol*s)'), n=-0.548118, w0=(641500,'J/mol'), E0=(64150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06539578995210048, var=0.3779534857901618, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H - Total Standard Deviation in ln(k): 1.396780491423361"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_N-Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(5e+07,'m^3/(mol*s)'), n=2.47284e-08, w0=(494,'kJ/mol'), E0=(79.2905,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_N-Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 1.396780491423361""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 1.396780491423361 +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 18, - label = "Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_4BrClO->Br", - kinetics = ArrheniusBM(A=(8.16667e+06,'m^3/(mol*s)'), n=0, w0=(400920,'J/mol'), E0=(31634.5,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_4BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_4BrClO->Br + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(1.41e+15,'m^3/(mol*s)'), n=-2.4, w0=(505.5,'kJ/mol'), E0=(105.001,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_N-5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_4BrClO->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_4BrClO->Br +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 19, - label = "Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_N-4BrClO->Br", - kinetics = ArrheniusBM(A=(8.16667e+06,'m^3/(mol*s)'), n=0, w0=(411500,'J/mol'), E0=(41150,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_N-4BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_N-4BrClO->Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(3.22097e+08,'m^3/(mol*s)'), n=-0.174178, w0=(501.667,'kJ/mol'), E0=(85.7864,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0625192598659511, var=0.4370683036957412, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R + Total Standard Deviation in ln(k): 1.4824368122077785"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_N-4BrClO->Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R +Total Standard Deviation in ln(k): 1.4824368122077785""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_N-4BrClO->Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R +Total Standard Deviation in ln(k): 1.4824368122077785 """, ) entry( index = 20, - label = "Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(2.5e+06,'m^3/(mol*s)'), n=0, w0=(416000,'J/mol'), E0=(35280.2,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-1R!H-R + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(5e+07,'m^3/(mol*s)'), n=6.19306e-09, w0=(505.5,'kJ/mol'), E0=(76.7391,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Ext-2R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-1R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Ext-2R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-1R!H-R +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Ext-2R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 21, - label = "Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(5e+06,'m^3/(mol*s)'), n=0, w0=(416000,'J/mol'), E0=(30447.7,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-2R!H-R + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=-1.34015e-08, w0=(505.5,'kJ/mol'), E0=(79.1532,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-2R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-2R!H-R +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 22, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(3.93828e+07,'m^3/(mol*s)'), n=-5.2122e-08, w0=(502625,'J/mol'), E0=(50262.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.3579066393020782e-07, var=0.09662783948386781, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl - Total Standard Deviation in ln(k): 0.6231726172168418"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=9.09485e-09, w0=(494,'kJ/mol'), E0=(74.9095,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl -Total Standard Deviation in ln(k): 0.6231726172168418""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl -Total Standard Deviation in ln(k): 0.6231726172168418 +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 23, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(1.41e+15,'m^3/(mol*s)'), n=-2.4, w0=(505500,'J/mol'), E0=(50550,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_N-5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_N-5R!H->Cl + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=-2.2307e-08, w0=(505.5,'kJ/mol'), E0=(81.301,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_N-5R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_N-5R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 24, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(5e+07,'m^3/(mol*s)'), n=0, w0=(505500,'J/mol'), E0=(50550,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Ext-2R!H-R + label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=1.35671e-08, w0=(494,'kJ/mol'), E0=(81.2051,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Ext-2R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Ext-2R!H-R +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 25, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=0, w0=(505500,'J/mol'), E0=(50550,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s", + kinetics = ArrheniusBM(A=(8.95305e+10,'m^3/(mol*s)'), n=-1.20015, w0=(643.976,'kJ/mol'), E0=(85.1517,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06441072249882406, var=0.5712339948626487, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s',), comment="""BM rule fitted to 21 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s + Total Standard Deviation in ln(k): 1.6770152283032176"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 21 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s +Total Standard Deviation in ln(k): 1.6770152283032176""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 21 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s +Total Standard Deviation in ln(k): 1.6770152283032176 """, ) entry( index = 26, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=0, w0=(494000,'J/mol'), E0=(49400,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(4.50652e+09,'m^3/(mol*s)'), n=-0.832314, w0=(633.333,'kJ/mol'), E0=(74.778,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4937709993731696, var=1.0096303708572736, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R + Total Standard Deviation in ln(k): 3.2549957705541632"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R +Total Standard Deviation in ln(k): 3.2549957705541632""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 12 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R +Total Standard Deviation in ln(k): 3.2549957705541632 """, ) entry( index = 27, label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(6.32325e+07,'m^3/(mol*s)'), n=-0.236464, w0=(630611,'J/mol'), E0=(63061.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.7498660037358731, var=1.180991488912037, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H - Total Standard Deviation in ln(k): 4.062699853764565"""), + kinetics = ArrheniusBM(A=(5.20896e+09,'m^3/(mol*s)'), n=-0.851264, w0=(630.611,'kJ/mol'), E0=(75.3515,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7728621156845847, var=1.8845588549103955, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 4.693949603944338"""), rank = 11, shortDesc = """BM rule fitted to 9 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 4.062699853764565""", +Total Standard Deviation in ln(k): 4.693949603944338""", longDesc = """ BM rule fitted to 9 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 4.062699853764565 +Total Standard Deviation in ln(k): 4.693949603944338 """, ) entry( index = 28, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(2.11082e+08,'m^3/(mol*s)'), n=-0.352588, w0=(641500,'J/mol'), E0=(39089.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06556306637218147, var=0.5832464286180573, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H - Total Standard Deviation in ln(k): 1.6957589706714786"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(5.67638e+14,'m^3/(mol*s)'), n=-2.29036, w0=(619.417,'kJ/mol'), E0=(103.603,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5353761637582248, var=0.9750981963182922, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R + Total Standard Deviation in ln(k): 3.3247832009256264"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 1.6957589706714786""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 3.3247832009256264""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 1.6957589706714786 +BM rule fitted to 6 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 3.3247832009256264 """, ) entry( index = 29, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C", - kinetics = ArrheniusBM(A=(4.45559e+09,'m^3/(mol*s)'), n=-0.69616, w0=(653000,'J/mol'), E0=(65300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04791788904805767, var=0.3109331404557689, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C - Total Standard Deviation in ln(k): 1.2382646335822984"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s", + kinetics = ArrheniusBM(A=(6.69272e+10,'m^3/(mol*s)'), n=-1.30512, w0=(653,'kJ/mol'), E0=(64.1808,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2188447984073878, var=0.4569718037946039, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s + Total Standard Deviation in ln(k): 1.9050559927345736"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C -Total Standard Deviation in ln(k): 1.2382646335822984""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s +Total Standard Deviation in ln(k): 1.9050559927345736""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C -Total Standard Deviation in ln(k): 1.2382646335822984 +BM rule fitted to 5 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s +Total Standard Deviation in ln(k): 1.9050559927345736 """, ) entry( index = 30, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C", - kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=0, w0=(745500,'J/mol'), E0=(74550,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(3.94372e+10,'m^3/(mol*s)'), n=-1.22042, w0=(653,'kJ/mol'), E0=(58.2674,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1299023321238748, var=1.4143168727338034, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R + Total Standard Deviation in ln(k): 2.710520064285751"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R +Total Standard Deviation in ln(k): 2.710520064285751""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R +Total Standard Deviation in ln(k): 2.710520064285751 """, ) entry( index = 31, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(1.67536e+08,'m^3/(mol*s)'), n=-0.352589, w0=(641500,'J/mol'), E0=(64150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06556305488210509, var=0.485146560097461, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R - Total Standard Deviation in ln(k): 1.5610786515608777"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(1.41e+15,'m^3/(mol*s)'), n=-2.4, w0=(653,'kJ/mol'), E0=(98.8175,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R -Total Standard Deviation in ln(k): 1.5610786515608777""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R -Total Standard Deviation in ln(k): 1.5610786515608777 +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 32, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(3.33333e+07,'m^3/(mol*s)'), n=9.6659e-08, w0=(505500,'J/mol'), E0=(50550,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.992731271234566e-08, var=0.0, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R - Total Standard Deviation in ln(k): 5.0068624905391104e-08"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(1.81e+16,'m^3/(mol*s)'), n=-2.92, w0=(653,'kJ/mol'), E0=(110.558,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-2R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R -Total Standard Deviation in ln(k): 5.0068624905391104e-08""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R -Total Standard Deviation in ln(k): 5.0068624905391104e-08 +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 33, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(3.96851e+07,'m^3/(mol*s)'), n=-4.36179e-07, w0=(501667,'J/mol'), E0=(50166.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.725440420271771e-07, var=0.36033993726780916, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R - Total Standard Deviation in ln(k): 1.2034092494346458"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_N-3Br1sF1s->F1s", + kinetics = ArrheniusBM(A=(1.41e+15,'m^3/(mol*s)'), n=-2.4, w0=(451.5,'kJ/mol'), E0=(103.865,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_N-3Br1sF1s->F1s',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_N-3Br1sF1s->F1s + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R -Total Standard Deviation in ln(k): 1.2034092494346458""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_N-3Br1sF1s->F1s +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R -Total Standard Deviation in ln(k): 1.2034092494346458 +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_N-3Br1sF1s->F1s +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 34, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(5e+07,'m^3/(mol*s)'), n=0, w0=(505500,'J/mol'), E0=(50550,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Sp-2R!H-1R!H - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(3.36e+13,'m^3/(mol*s)'), n=-2.26, w0=(653,'kJ/mol'), E0=(111.917,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07813132049106332, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-2R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-2R!H-R + Total Standard Deviation in ln(k): 0.19630985048005858"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-2R!H-R +Total Standard Deviation in ln(k): 0.19630985048005858""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-2R!H-R +Total Standard Deviation in ln(k): 0.19630985048005858 """, ) entry( index = 35, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_N-Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(5e+07,'m^3/(mol*s)'), n=0, w0=(494000,'J/mol'), E0=(49400,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_N-Sp-2R!H-1R!H - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(1.03371e+09,'m^3/(mol*s)'), n=-0.586164, w0=(641.5,'kJ/mol'), E0=(60.7739,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0816367458039413, var=0.6069530552278367, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 1.7669502559269081"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_N-Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.7669502559269081""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_N-Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.7669502559269081 """, ) entry( index = 36, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(5.67246e+07,'m^3/(mol*s)'), n=-0.218314, w0=(619417,'J/mol'), E0=(61941.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5028595390830304, var=0.41280963840374957, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R - Total Standard Deviation in ln(k): 2.5515137520814957"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C", + kinetics = ArrheniusBM(A=(3e+07,'m^3/(mol*s)'), n=-2.23028e-08, w0=(641.5,'kJ/mol'), E0=(113.162,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R -Total Standard Deviation in ln(k): 2.5515137520814957""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R -Total Standard Deviation in ln(k): 2.5515137520814957 +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 37, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(1.3257e+10,'m^3/(mol*s)'), n=-1.25434, w0=(653000,'J/mol'), E0=(65300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.8353434830257415, var=2.4651903288156624e-32, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-2R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-2R!H-R - Total Standard Deviation in ln(k): 2.0988529724264864"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C", + kinetics = ArrheniusBM(A=(3.44914e+11,'m^3/(mol*s)'), n=-1.38082, w0=(641.5,'kJ/mol'), E0=(64.2735,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2338061258533221, var=2.299491898063646, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C + Total Standard Deviation in ln(k): 3.62744801131415"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-2R!H-R -Total Standard Deviation in ln(k): 2.0988529724264864""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C +Total Standard Deviation in ln(k): 3.62744801131415""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-2R!H-R -Total Standard Deviation in ln(k): 2.0988529724264864 +BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C +Total Standard Deviation in ln(k): 3.62744801131415 """, ) entry( index = 38, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C", - kinetics = ArrheniusBM(A=(3e+07,'m^3/(mol*s)'), n=0, w0=(641500,'J/mol'), E0=(64150,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(5.98e+14,'m^3/(mol*s)'), n=-2.31, w0=(641.5,'kJ/mol'), E0=(86.0231,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_5R!H->C +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 39, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C", - kinetics = ArrheniusBM(A=(6.29007e+10,'m^3/(mol*s)'), n=-1.1347, w0=(641500,'J/mol'), E0=(61785.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9762447934156254, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C - Total Standard Deviation in ln(k): 2.452876365365893"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(1.79842e+11,'m^3/(mol*s)'), n=-1.13254, w0=(671.5,'kJ/mol'), E0=(98.5833,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.12263120431107348, var=0.8948267901291818, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 2.204503459202596"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C -Total Standard Deviation in ln(k): 2.452876365365893""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 2.204503459202596""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C -Total Standard Deviation in ln(k): 2.452876365365893 +BM rule fitted to 5 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 2.204503459202596 """, ) entry( index = 40, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(2.12927e+09,'m^3/(mol*s)'), n=-0.570904, w0=(653000,'J/mol'), E0=(65300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04460070932531281, var=0.3792944565490591, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R - Total Standard Deviation in ln(k): 1.3467159966844713"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C", + kinetics = ArrheniusBM(A=(1.42287e+10,'m^3/(mol*s)'), n=-0.866872, w0=(653,'kJ/mol'), E0=(67.0371,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0660571009065518, var=0.31018649060097847, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C + Total Standard Deviation in ln(k): 1.2824975569546164"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 1.3467159966844713""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C +Total Standard Deviation in ln(k): 1.2824975569546164""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 1.3467159966844713 +BM rule fitted to 4 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C +Total Standard Deviation in ln(k): 1.2824975569546164 """, ) entry( index = 41, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C", - kinetics = ArrheniusBM(A=(3e+07,'m^3/(mol*s)'), n=0, w0=(641500,'J/mol'), E0=(64150,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(6.27455e+09,'m^3/(mol*s)'), n=-0.729798, w0=(653,'kJ/mol'), E0=(64.5891,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.13295319317704554, var=0.5428838170112513, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R + Total Standard Deviation in ln(k): 1.811155083043796"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 1.811155083043796""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 1.811155083043796 """, ) entry( index = 42, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(4.44775e+10,'m^3/(mol*s)'), n=-1.1347, w0=(641500,'J/mol'), E0=(64150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9762447934156255, var=0.9609060278364027, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C - Total Standard Deviation in ln(k): 4.418034250478541"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.12e+15,'m^3/(mol*s)'), n=-2.27, w0=(653,'kJ/mol'), E0=(101.252,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C -Total Standard Deviation in ln(k): 4.418034250478541""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C -Total Standard Deviation in ln(k): 4.418034250478541 +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 43, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(3.33333e+07,'m^3/(mol*s)'), n=1.8255e-07, w0=(505500,'J/mol'), E0=(50550,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R - Total Standard Deviation in ln(k): 0.0"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C", + kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=1.66049e-08, w0=(745.5,'kJ/mol'), E0=(107.344,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R -Total Standard Deviation in ln(k): 0.0""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R -Total Standard Deviation in ln(k): 0.0 +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 44, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(5e+07,'m^3/(mol*s)'), n=0, w0=(505500,'J/mol'), E0=(50550,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Ext-2R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(3.59692e+09,'m^3/(mol*s)'), n=-0.781097, w0=(641.5,'kJ/mol'), E0=(76.0636,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.06741528248568733, var=0.5918026928294308, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 1.7116020317652383"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Ext-2R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.7116020317652383""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Ext-2R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.7116020317652383 """, ) entry( index = 45, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(2.5e+07,'m^3/(mol*s)'), n=0, w0=(505500,'J/mol'), E0=(50550,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Sp-2R!H-1R!H - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(8.20454e+08,'m^3/(mol*s)'), n=-0.586164, w0=(641.5,'kJ/mol'), E0=(70.9761,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.16983012841985937, var=1.1065354841142325, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R + Total Standard Deviation in ln(k): 2.535529595232204"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 2.535529595232204""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_Sp-2R!H-1R!H -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 2.535529595232204 """, ) entry( index = 46, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_N-Sp-2R!H-1R!H", - kinetics = ArrheniusBM(A=(5e+07,'m^3/(mol*s)'), n=0, w0=(494000,'J/mol'), E0=(49400,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_N-Sp-2R!H-1R!H + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C", + kinetics = ArrheniusBM(A=(3e+07,'m^3/(mol*s)'), n=6.07668e-08, w0=(641.5,'kJ/mol'), E0=(112.867,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_N-Sp-2R!H-1R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-2R!H-R_N-Sp-2R!H-1R!H +BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 47, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s", - kinetics = ArrheniusBM(A=(4.32312e+09,'m^3/(mol*s)'), n=-0.902321, w0=(653000,'J/mol'), E0=(58137.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11306279988208066, var=0.3567450033424795, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s - Total Standard Deviation in ln(k): 1.4814682471086988"""), + label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(4.2285e+14,'m^3/(mol*s)'), n=-2.31, w0=(641.5,'kJ/mol'), E0=(97.8702,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06795930538824446, var=0.9609060278364121, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C + Total Standard Deviation in ln(k): 2.1359099087012114"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s -Total Standard Deviation in ln(k): 1.4814682471086988""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 2.1359099087012114""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s -Total Standard Deviation in ln(k): 1.4814682471086988 +BM rule fitted to 2 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_N-Sp-2R!H-1R!H_Ext-1R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 2.1359099087012114 """, ) entry( index = 48, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_N-3Br1sF1s->F1s", - kinetics = ArrheniusBM(A=(1.41e+15,'m^3/(mol*s)'), n=-2.4, w0=(451500,'J/mol'), E0=(45150,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_N-3Br1sF1s->F1s',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_N-3Br1sF1s->F1s - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->F_N-4BrCClHINOPSSi->H", + kinetics = ArrheniusBM(A=(5.29656e+06,'m^3/(mol*s)'), n=6.89479e-08, w0=(412.084,'kJ/mol'), E0=(25.2371,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0004135414209481112, var=0.3980628128928112, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->H',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H + Total Standard Deviation in ln(k): 1.2658708990546865"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_N-3Br1sF1s->F1s -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H +Total Standard Deviation in ln(k): 1.2658708990546865""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_N-3Br1sF1s->F1s -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H +Total Standard Deviation in ln(k): 1.2658708990546865 """, ) entry( index = 49, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(5.98e+14,'m^3/(mol*s)'), n=-2.31, w0=(641500,'J/mol'), E0=(64150,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(8.16667e+06,'m^3/(mol*s)'), n=-1.28088e-09, w0=(406.21,'kJ/mol'), E0=(31.8129,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.054061953889780405, var=0.005845390032469305, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 0.28910637698202857"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 0.28910637698202857""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_N-Sp-2R!H-1R!H_N-5R!H->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 0.28910637698202857 """, ) entry( index = 50, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(1.12e+15,'m^3/(mol*s)'), n=-2.27, w0=(653000,'J/mol'), E0=(65300,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R + label = "Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_4BrClO->Br", + kinetics = ArrheniusBM(A=(8.16667e+06,'m^3/(mol*s)'), n=-6.98157e-09, w0=(400.92,'kJ/mol'), E0=(31.7182,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_4BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_4BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_4BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_2R!H->C_Ext-1R!H-R_Ext-1R!H-R +BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_4BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 51, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(3.33333e+07,'m^3/(mol*s)'), n=0, w0=(505500,'J/mol'), E0=(50550,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R_Ext-2R!H-R + label = "Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_N-4BrClO->Br", + kinetics = ArrheniusBM(A=(8.16667e+06,'m^3/(mol*s)'), n=3.46973e-09, w0=(411.5,'kJ/mol'), E0=(37.7732,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_N-4BrClO->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_N-4BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R_Ext-2R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_N-4BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_3Br1sCl1sF1s->Cl1s_Ext-1R!H-R_5R!H->Cl_Ext-1R!H-R_Ext-2R!H-R_Ext-2R!H-R +BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_Sp-2R!H-1R!H_N-4BrClO->Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 52, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(1.50822e+09,'m^3/(mol*s)'), n=-0.740556, w0=(653000,'J/mol'), E0=(57770.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1104787444318883, var=0.9401560886858894, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R - Total Standard Deviation in ln(k): 2.2214089234786045"""), + label = "Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(3.9685e+06,'m^3/(mol*s)'), n=-1.66185e-08, w0=(416,'kJ/mol'), E0=(22.9494,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0630306970104995, var=0.43779269755804645, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 1.48481969091724"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R -Total Standard Deviation in ln(k): 2.2214089234786045""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.48481969091724""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R -Total Standard Deviation in ln(k): 2.2214089234786045 +BM rule fitted to 3 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.48481969091724 """, ) entry( index = 53, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(1.81e+16,'m^3/(mol*s)'), n=-2.92, w0=(653000,'J/mol'), E0=(65300,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-2R!H-R + label = "Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2.5e+06,'m^3/(mol*s)'), n=-3.27277e-09, w0=(416,'kJ/mol'), E0=(34.8602,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-2R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-2R!H-R +BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 54, - label = "Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(1.41e+15,'m^3/(mol*s)'), n=-2.4, w0=(653000,'J/mol'), E0=(65300,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R + label = "Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(5e+06,'m^3/(mol*s)'), n=-3.46141e-09, w0=(416,'kJ/mol'), E0=(30.1176,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-2R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-2R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R +BM rule fitted to 1 training reactions at node Root_N-4R->F_N-4BrCClHINOPSSi->H_N-Sp-2R!H-1R!H_Ext-2R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/F_Abstraction/rules.py b/input/kinetics/families/F_Abstraction/rules.py index a5a0e6edb1..e9a41ab23b 100644 --- a/input/kinetics/families/F_Abstraction/rules.py +++ b/input/kinetics/families/F_Abstraction/rules.py @@ -24,922 +24,922 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(1.09594e+46,'m^3/(mol*s)'), n=-11.5781, w0=(417576,'J/mol'), E0=(266801,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.8715551744105312, var=12.831449264144078, Tref=1000.0, N=164, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 164 training reactions at node Root - Total Standard Deviation in ln(k): 9.371001119994302"""), + kinetics = ArrheniusBM(A=(4.96973e+27,'m^3/(mol*s)'), n=-5.83531, w0=(417.725,'kJ/mol'), E0=(242.579,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9443379929189641, var=14.0043856029351, Tref=1000.0, N=180, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 180 training reactions at node Root + Total Standard Deviation in ln(k): 9.874915120466401"""), rank = 11, - shortDesc = """BM rule fitted to 164 training reactions at node Root -Total Standard Deviation in ln(k): 9.371001119994302""", + shortDesc = """BM rule fitted to 180 training reactions at node Root +Total Standard Deviation in ln(k): 9.874915120466401""", longDesc = """ -BM rule fitted to 164 training reactions at node Root -Total Standard Deviation in ln(k): 9.371001119994302 +BM rule fitted to 180 training reactions at node Root +Total Standard Deviation in ln(k): 9.874915120466401 """, ) entry( index = 2, label = "Root_1R->O", - kinetics = ArrheniusBM(A=(2.55398e-08,'m^3/(mol*s)'), n=4.31901, w0=(328817,'J/mol'), E0=(92237.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.17005340775529246, var=4.6427461831213614, Tref=1000.0, N=41, data_mean=0.0, correlation='Root_1R->O',), comment="""BM rule fitted to 41 training reactions at node Root_1R->O - Total Standard Deviation in ln(k): 4.746879096115299"""), + kinetics = ArrheniusBM(A=(1.07917e-07,'m^3/(mol*s)'), n=4.10744, w0=(331.011,'kJ/mol'), E0=(90.5755,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.22354720646268836, var=4.392482733218183, Tref=1000.0, N=45, data_mean=0.0, correlation='Root_1R->O',), comment="""BM rule fitted to 45 training reactions at node Root_1R->O + Total Standard Deviation in ln(k): 4.763250436447871"""), rank = 11, - shortDesc = """BM rule fitted to 41 training reactions at node Root_1R->O -Total Standard Deviation in ln(k): 4.746879096115299""", + shortDesc = """BM rule fitted to 45 training reactions at node Root_1R->O +Total Standard Deviation in ln(k): 4.763250436447871""", longDesc = """ -BM rule fitted to 41 training reactions at node Root_1R->O -Total Standard Deviation in ln(k): 4.746879096115299 +BM rule fitted to 45 training reactions at node Root_1R->O +Total Standard Deviation in ln(k): 4.763250436447871 """, ) entry( index = 3, - label = "Root_N-1R->O", - kinetics = ArrheniusBM(A=(9.64369e+42,'m^3/(mol*s)'), n=-10.6838, w0=(447163,'J/mol'), E0=(264125,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.82807501852954, var=11.358535849176148, Tref=1000.0, N=123, data_mean=0.0, correlation='Root_N-1R->O',), comment="""BM rule fitted to 123 training reactions at node Root_N-1R->O - Total Standard Deviation in ln(k): 8.837034256541271"""), + label = "Root_1R->O_3R->O", + kinetics = ArrheniusBM(A=(0.00675283,'m^3/(mol*s)'), n=3.13776, w0=(222,'kJ/mol'), E0=(112.622,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0410606131048033, var=0.8294787147797297, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R->O_3R->O',), comment="""BM rule fitted to 8 training reactions at node Root_1R->O_3R->O + Total Standard Deviation in ln(k): 1.9289943166319716"""), rank = 11, - shortDesc = """BM rule fitted to 123 training reactions at node Root_N-1R->O -Total Standard Deviation in ln(k): 8.837034256541271""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R->O_3R->O +Total Standard Deviation in ln(k): 1.9289943166319716""", longDesc = """ -BM rule fitted to 123 training reactions at node Root_N-1R->O -Total Standard Deviation in ln(k): 8.837034256541271 +BM rule fitted to 8 training reactions at node Root_1R->O_3R->O +Total Standard Deviation in ln(k): 1.9289943166319716 """, ) entry( index = 4, - label = "Root_1R->O_3R->O", - kinetics = ArrheniusBM(A=(0.228712,'m^3/(mol*s)'), n=2.60844, w0=(222000,'J/mol'), E0=(114917,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06962233810856709, var=4.343846871314699, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R->O_3R->O',), comment="""BM rule fitted to 8 training reactions at node Root_1R->O_3R->O - Total Standard Deviation in ln(k): 4.353178776999081"""), + label = "Root_1R->O_3R->O_Ext-1O-R", + kinetics = ArrheniusBM(A=(0.0458,'m^3/(mol*s)'), n=2.91847, w0=(222,'kJ/mol'), E0=(112.937,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7138295244705277, var=4.894562111418105, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R->O_3R->O_Ext-1O-R + Total Standard Deviation in ln(k): 6.228748696352231"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_1R->O_3R->O -Total Standard Deviation in ln(k): 4.353178776999081""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->O_3R->O_Ext-1O-R +Total Standard Deviation in ln(k): 6.228748696352231""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_1R->O_3R->O -Total Standard Deviation in ln(k): 4.353178776999081 +BM rule fitted to 4 training reactions at node Root_1R->O_3R->O_Ext-1O-R +Total Standard Deviation in ln(k): 6.228748696352231 """, ) entry( index = 5, - label = "Root_1R->O_N-3R->O", - kinetics = ArrheniusBM(A=(5.36369e-11,'m^3/(mol*s)'), n=5.03475, w0=(354712,'J/mol'), E0=(35471.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1066421358299803, var=5.7463302541322925, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_1R->O_N-3R->O',), comment="""BM rule fitted to 33 training reactions at node Root_1R->O_N-3R->O - Total Standard Deviation in ln(k): 5.073596647016104"""), + label = "Root_1R->O_3R->O_Ext-1O-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(0.0487535,'m^3/(mol*s)'), n=3.06244, w0=(222,'kJ/mol'), E0=(73.0445,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 33 training reactions at node Root_1R->O_N-3R->O -Total Standard Deviation in ln(k): 5.073596647016104""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 33 training reactions at node Root_1R->O_N-3R->O -Total Standard Deviation in ln(k): 5.073596647016104 +BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 6, - label = "Root_N-1R->O_3R->O", - kinetics = ArrheniusBM(A=(9.91899e-10,'m^3/(mol*s)'), n=4.84263, w0=(354712,'J/mol'), E0=(35471.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11654889275285538, var=5.172356718991652, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_N-1R->O_3R->O',), comment="""BM rule fitted to 33 training reactions at node Root_N-1R->O_3R->O - Total Standard Deviation in ln(k): 4.852168479359832"""), + label = "Root_1R->O_3R->O_Ext-1O-R_4R!H->C", + kinetics = ArrheniusBM(A=(0.00501249,'m^3/(mol*s)'), n=3.19462, w0=(222,'kJ/mol'), E0=(110.734,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.51550026966537, var=5.816205408888395, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C + Total Standard Deviation in ln(k): 8.642571186260438"""), rank = 11, - shortDesc = """BM rule fitted to 33 training reactions at node Root_N-1R->O_3R->O -Total Standard Deviation in ln(k): 4.852168479359832""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C +Total Standard Deviation in ln(k): 8.642571186260438""", longDesc = """ -BM rule fitted to 33 training reactions at node Root_N-1R->O_3R->O -Total Standard Deviation in ln(k): 4.852168479359832 +BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C +Total Standard Deviation in ln(k): 8.642571186260438 """, ) entry( index = 7, - label = "Root_N-1R->O_N-3R->O", - kinetics = ArrheniusBM(A=(1.1576e+27,'m^3/(mol*s)'), n=-6.00599, w0=(481062,'J/mol'), E0=(234920,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.5780600725396313, var=8.92229117345638, Tref=1000.0, N=90, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O',), comment="""BM rule fitted to 90 training reactions at node Root_N-1R->O_N-3R->O - Total Standard Deviation in ln(k): 7.4405969171605095"""), + label = "Root_1R->O_3R->O_Ext-1O-R_4R!H->C_3O-u1", + kinetics = ArrheniusBM(A=(0.0049864,'m^3/(mol*s)'), n=3.19625, w0=(222,'kJ/mol'), E0=(110.71,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R_4R!H->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 90 training reactions at node Root_N-1R->O_N-3R->O -Total Standard Deviation in ln(k): 7.4405969171605095""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 90 training reactions at node Root_N-1R->O_N-3R->O -Total Standard Deviation in ln(k): 7.4405969171605095 +BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 8, - label = "Root_1R->O_3R->O_Ext-1O-R", - kinetics = ArrheniusBM(A=(0.063049,'m^3/(mol*s)'), n=2.86668, w0=(222000,'J/mol'), E0=(112973,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08667904085672841, var=4.540542309670579, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R->O_3R->O_Ext-1O-R - Total Standard Deviation in ln(k): 4.489585958826926"""), + label = "Root_1R->O_3R->O_Ext-1O-R_4R!H->C_N-3O-u1", + kinetics = ArrheniusBM(A=(0.640932,'m^3/(mol*s)'), n=2.39839, w0=(222,'kJ/mol'), E0=(119.509,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R_4R!H->C_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C_N-3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->O_3R->O_Ext-1O-R -Total Standard Deviation in ln(k): 4.489585958826926""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R->O_3R->O_Ext-1O-R -Total Standard Deviation in ln(k): 4.489585958826926 +BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C_N-3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 9, - label = "Root_1R->O_3R->O_Ext-3O-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(2.99935e-05,'m^3/(mol*s)'), n=4.01289, w0=(222000,'J/mol'), E0=(22200,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-3O-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-3O-R_Ext-4R!H-R + label = "Root_1R->O_3R->O_Ext-1O-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.123333,'m^3/(mol*s)'), n=2.47323, w0=(222,'kJ/mol'), E0=(109.466,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-3O-R_Ext-4R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-3O-R_Ext-4R!H-R +BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 10, - label = "Root_1R->O_3R->O_1O-u0", - kinetics = ArrheniusBM(A=(0.000414801,'m^3/(mol*s)'), n=3.324, w0=(222000,'J/mol'), E0=(110012,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_1O-u0',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_1O-u0 + label = "Root_1R->O_3R->O_Ext-3O-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(2.61665e-05,'m^3/(mol*s)'), n=4.03673, w0=(222,'kJ/mol'), E0=(69.581,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-3O-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-3O-R_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_1O-u0 + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-3O-R_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_1O-u0 +BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-3O-R_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 11, - label = "Root_1R->O_3R->O_N-1O-u0", - kinetics = ArrheniusBM(A=(3662.37,'m^3/(mol*s)'), n=0.997174, w0=(222000,'J/mol'), E0=(127070,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04425865729168887, var=3.064816837797954, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_3R->O_N-1O-u0',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_N-1O-u0 - Total Standard Deviation in ln(k): 3.6208158327784288"""), + label = "Root_1R->O_3R->O_1O-u0", + kinetics = ArrheniusBM(A=(0.000107807,'m^3/(mol*s)'), n=3.6367, w0=(222,'kJ/mol'), E0=(110.064,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_1O-u0',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_1O-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_N-1O-u0 -Total Standard Deviation in ln(k): 3.6208158327784288""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_N-1O-u0 -Total Standard Deviation in ln(k): 3.6208158327784288 +BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_1O-u0 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 12, - label = "Root_1R->O_N-3R->O_3CClFH->C", - kinetics = ArrheniusBM(A=(1.67254e-11,'m^3/(mol*s)'), n=5.14934, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10780862743180514, var=4.628255933518876, Tref=1000.0, N=32, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C',), comment="""BM rule fitted to 32 training reactions at node Root_1R->O_N-3R->O_3CClFH->C - Total Standard Deviation in ln(k): 4.583739046564252"""), + label = "Root_1R->O_3R->O_N-1O-u0", + kinetics = ArrheniusBM(A=(0.0506398,'m^3/(mol*s)'), n=2.45715, w0=(222,'kJ/mol'), E0=(116.262,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2918622500720035, var=0.07798375555155851, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_3R->O_N-1O-u0',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_N-1O-u0 + Total Standard Deviation in ln(k): 1.2931559680615288"""), rank = 11, - shortDesc = """BM rule fitted to 32 training reactions at node Root_1R->O_N-3R->O_3CClFH->C -Total Standard Deviation in ln(k): 4.583739046564252""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_N-1O-u0 +Total Standard Deviation in ln(k): 1.2931559680615288""", longDesc = """ -BM rule fitted to 32 training reactions at node Root_1R->O_N-3R->O_3CClFH->C -Total Standard Deviation in ln(k): 4.583739046564252 +BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_N-1O-u0 +Total Standard Deviation in ln(k): 1.2931559680615288 """, ) entry( index = 13, - label = "Root_1R->O_N-3R->O_N-3CClFH->C", - kinetics = ArrheniusBM(A=(1.04105,'m^3/(mol*s)'), n=2.3137, w0=(393500,'J/mol'), E0=(39350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_N-3CClFH->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_N-3CClFH->C + label = "Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C", + kinetics = ArrheniusBM(A=(0.446486,'m^3/(mol*s)'), n=2.22159, w0=(222,'kJ/mol'), E0=(121.217,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_N-3CClFH->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_N-3CClFH->C +BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 14, - label = "Root_N-1R->O_3R->O_Ext-3O-R", - kinetics = ArrheniusBM(A=(3.45284e-09,'m^3/(mol*s)'), n=4.62211, w0=(356357,'J/mol'), E0=(35635.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10171074464738103, var=2.7785257378485615, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R',), comment="""BM rule fitted to 14 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R - Total Standard Deviation in ln(k): 3.597229572042318"""), + label = "Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.00111026,'m^3/(mol*s)'), n=2.89721, w0=(222,'kJ/mol'), E0=(109.23,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 14 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R -Total Standard Deviation in ln(k): 3.597229572042318""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 14 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R -Total Standard Deviation in ln(k): 3.597229572042318 +BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 15, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0", - kinetics = ArrheniusBM(A=(1.71094e-06,'m^3/(mol*s)'), n=3.99323, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08996823073415067, var=12.789146779908148, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0',), comment="""BM rule fitted to 13 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0 - Total Standard Deviation in ln(k): 7.395367692713328"""), + label = "Root_1R->O_N-3R->O", + kinetics = ArrheniusBM(A=(162931,'m^3/(mol*s)'), n=0.544222, w0=(354.581,'kJ/mol'), E0=(141.776,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.22345273867100504, var=3.2868213936695034, Tref=1000.0, N=37, data_mean=0.0, correlation='Root_1R->O_N-3R->O',), comment="""BM rule fitted to 37 training reactions at node Root_1R->O_N-3R->O + Total Standard Deviation in ln(k): 4.195942128015927"""), rank = 11, - shortDesc = """BM rule fitted to 13 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0 -Total Standard Deviation in ln(k): 7.395367692713328""", + shortDesc = """BM rule fitted to 37 training reactions at node Root_1R->O_N-3R->O +Total Standard Deviation in ln(k): 4.195942128015927""", longDesc = """ -BM rule fitted to 13 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0 -Total Standard Deviation in ln(k): 7.395367692713328 +BM rule fitted to 37 training reactions at node Root_1R->O_N-3R->O +Total Standard Deviation in ln(k): 4.195942128015927 """, ) entry( index = 16, - label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0", - kinetics = ArrheniusBM(A=(1.49875e-22,'m^3/(mol*s)'), n=8.66864, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.031889322838793, var=23.01677844802024, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0 - Total Standard Deviation in ln(k): 17.235690240882168"""), + label = "Root_1R->O_N-3R->O_3CClFH->C", + kinetics = ArrheniusBM(A=(276.199,'m^3/(mol*s)'), n=1.31034, w0=(353.5,'kJ/mol'), E0=(130.862,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.15613588063722283, var=3.2240315222502165, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C',), comment="""BM rule fitted to 36 training reactions at node Root_1R->O_N-3R->O_3CClFH->C + Total Standard Deviation in ln(k): 3.9919209833841904"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0 -Total Standard Deviation in ln(k): 17.235690240882168""", + shortDesc = """BM rule fitted to 36 training reactions at node Root_1R->O_N-3R->O_3CClFH->C +Total Standard Deviation in ln(k): 3.9919209833841904""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0 -Total Standard Deviation in ln(k): 17.235690240882168 +BM rule fitted to 36 training reactions at node Root_1R->O_N-3R->O_3CClFH->C +Total Standard Deviation in ln(k): 3.9919209833841904 """, ) entry( index = 17, - label = "Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F", - kinetics = ArrheniusBM(A=(0.494938,'m^3/(mol*s)'), n=2.16832, w0=(330000,'J/mol'), E0=(33000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.02409217928766982, var=6.612847181435405, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F - Total Standard Deviation in ln(k): 5.215800940478477"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1", + kinetics = ArrheniusBM(A=(3.98276,'m^3/(mol*s)'), n=1.78928, w0=(353.5,'kJ/mol'), E0=(117.123,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.12403089073412163, var=4.19291258726444, Tref=1000.0, N=24, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1',), comment="""BM rule fitted to 24 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1 + Total Standard Deviation in ln(k): 4.41665177661177"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F -Total Standard Deviation in ln(k): 5.215800940478477""", + shortDesc = """BM rule fitted to 24 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1 +Total Standard Deviation in ln(k): 4.41665177661177""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F -Total Standard Deviation in ln(k): 5.215800940478477 +BM rule fitted to 24 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1 +Total Standard Deviation in ln(k): 4.41665177661177 """, ) entry( index = 18, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F", - kinetics = ArrheniusBM(A=(4.09058e+19,'m^3/(mol*s)'), n=-3.80683, w0=(488088,'J/mol'), E0=(220428,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.46245317197368213, var=8.78200702567086, Tref=1000.0, N=86, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F',), comment="""BM rule fitted to 86 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F - Total Standard Deviation in ln(k): 7.102865040847387"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.97763,'m^3/(mol*s)'), n=1.78894, w0=(353.5,'kJ/mol'), E0=(117.093,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.12352055467232664, var=4.201615532377066, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R',), comment="""BM rule fitted to 22 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R + Total Standard Deviation in ln(k): 4.419627569254125"""), rank = 11, - shortDesc = """BM rule fitted to 86 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F -Total Standard Deviation in ln(k): 7.102865040847387""", + shortDesc = """BM rule fitted to 22 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 4.419627569254125""", longDesc = """ -BM rule fitted to 86 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F -Total Standard Deviation in ln(k): 7.102865040847387 +BM rule fitted to 22 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R +Total Standard Deviation in ln(k): 4.419627569254125 """, ) entry( index = 19, - label = "Root_1R->O_3R->O_Ext-1O-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(0.0487535,'m^3/(mol*s)'), n=3.06244, w0=(222000,'J/mol'), E0=(22200,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(3.78375e-06,'m^3/(mol*s)'), n=3.40342, w0=(353.5,'kJ/mol'), E0=(97.0568,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.541536698425293, var=12.07024672352134, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl',), comment="""BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl + Total Standard Deviation in ln(k): 13.350673450512232"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl +Total Standard Deviation in ln(k): 13.350673450512232""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl +Total Standard Deviation in ln(k): 13.350673450512232 """, ) entry( index = 20, - label = "Root_1R->O_3R->O_Ext-1O-R_4R!H->C", - kinetics = ArrheniusBM(A=(0.00077917,'m^3/(mol*s)'), n=3.43149, w0=(222000,'J/mol'), E0=(109239,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.6924040950117203, var=5.8294800059788185, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C - Total Standard Deviation in ln(k): 9.09256733878789"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R", + kinetics = ArrheniusBM(A=(1.34429e-06,'m^3/(mol*s)'), n=3.53038, w0=(353.5,'kJ/mol'), E0=(94.5754,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-3.4344593842569866, var=20.789234267912267, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R + Total Standard Deviation in ln(k): 17.769927173796294"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C -Total Standard Deviation in ln(k): 9.09256733878789""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R +Total Standard Deviation in ln(k): 17.769927173796294""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C -Total Standard Deviation in ln(k): 9.09256733878789 +BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R +Total Standard Deviation in ln(k): 17.769927173796294 """, ) entry( index = 21, - label = "Root_1R->O_3R->O_Ext-1O-R_N-4R!H->C", - kinetics = ArrheniusBM(A=(0.0839177,'m^3/(mol*s)'), n=2.53937, w0=(222000,'J/mol'), E0=(112434,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-4R!H->C + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_5R!H->C", + kinetics = ArrheniusBM(A=(8.19658e-06,'m^3/(mol*s)'), n=3.30549, w0=(353.5,'kJ/mol'), E0=(97.8302,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-4R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_N-4R!H->C +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 22, - label = "Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C", - kinetics = ArrheniusBM(A=(1.71791,'m^3/(mol*s)'), n=1.90889, w0=(222000,'J/mol'), E0=(121164,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.000113357,'m^3/(mol*s)'), n=2.96608, w0=(353.5,'kJ/mol'), E0=(145.229,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_4R!H->C +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 23, - label = "Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C", - kinetics = ArrheniusBM(A=(0.00111026,'m^3/(mol*s)'), n=2.89721, w0=(222000,'J/mol'), E0=(106112,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.85918e-06,'m^3/(mol*s)'), n=3.7472, w0=(353.5,'kJ/mol'), E0=(136.628,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_N-1O-u0_Ext-3O-R_N-4R!H->C +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 24, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1", - kinetics = ArrheniusBM(A=(5.78523e-10,'m^3/(mol*s)'), n=4.65011, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08028562274922828, var=4.923580622823339, Tref=1000.0, N=24, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1',), comment="""BM rule fitted to 24 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1 - Total Standard Deviation in ln(k): 4.650057979517846"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(0.184145,'m^3/(mol*s)'), n=2.18985, w0=(353.5,'kJ/mol'), E0=(110.77,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.08820292288400683, var=4.909102350649991, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl',), comment="""BM rule fitted to 18 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 4.663405494845206"""), rank = 11, - shortDesc = """BM rule fitted to 24 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1 -Total Standard Deviation in ln(k): 4.650057979517846""", + shortDesc = """BM rule fitted to 18 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 4.663405494845206""", longDesc = """ -BM rule fitted to 24 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1 -Total Standard Deviation in ln(k): 4.650057979517846 +BM rule fitted to 18 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 4.663405494845206 """, ) entry( index = 25, - label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1", - kinetics = ArrheniusBM(A=(7.12093e-17,'m^3/(mol*s)'), n=6.89165, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.19345189671953134, var=29.15341355548338, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1',), comment="""BM rule fitted to 8 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1 - Total Standard Deviation in ln(k): 11.310406791228704"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(1.96983e-05,'m^3/(mol*s)'), n=3.06567, w0=(353.5,'kJ/mol'), E0=(92.6104,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3282919348092075, var=0.8962507455908166, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R + Total Standard Deviation in ln(k): 2.7227472404171533"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1 -Total Standard Deviation in ln(k): 11.310406791228704""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 2.7227472404171533""", longDesc = """ -BM rule fitted to 8 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1 -Total Standard Deviation in ln(k): 11.310406791228704 +BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 2.7227472404171533 """, ) entry( index = 26, - label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C", - kinetics = ArrheniusBM(A=(1.74528e-09,'m^3/(mol*s)'), n=4.64278, w0=(361500,'J/mol'), E0=(36150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11357858969308919, var=2.547621211025371, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C - Total Standard Deviation in ln(k): 3.4851850070562214"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C", + kinetics = ArrheniusBM(A=(2.85655e-06,'m^3/(mol*s)'), n=3.30334, w0=(353.5,'kJ/mol'), E0=(87.7061,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6677092281828253, var=1.1802321507316156, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C + Total Standard Deviation in ln(k): 3.8555752937254413"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C -Total Standard Deviation in ln(k): 3.4851850070562214""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 3.8555752937254413""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C -Total Standard Deviation in ln(k): 3.4851850070562214 +BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 3.8555752937254413 """, ) entry( index = 27, - label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C", - kinetics = ArrheniusBM(A=(1.32173e-08,'m^3/(mol*s)'), n=4.58146, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08933381113048665, var=7.883875217718983, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C - Total Standard Deviation in ln(k): 5.853399934017621"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R", + kinetics = ArrheniusBM(A=(6.82694e-06,'m^3/(mol*s)'), n=3.64173, w0=(353.5,'kJ/mol'), E0=(115.011,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C -Total Standard Deviation in ln(k): 5.853399934017621""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C -Total Standard Deviation in ln(k): 5.853399934017621 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 28, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi", - kinetics = ArrheniusBM(A=(1.72013,'m^3/(mol*s)'), n=2.4493, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R", + kinetics = ArrheniusBM(A=(3.91335e-06,'m^3/(mol*s)'), n=3.26013, w0=(353.5,'kJ/mol'), E0=(88.124,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3466455443082337, var=0.000464509830570196, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R + Total Standard Deviation in ln(k): 0.9141757372499842"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R +Total Standard Deviation in ln(k): 0.9141757372499842""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R +Total Standard Deviation in ln(k): 0.9141757372499842 """, ) entry( index = 29, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi", - kinetics = ArrheniusBM(A=(1.83956e-06,'m^3/(mol*s)'), n=3.98362, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08663819695872332, var=12.824040379988816, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi - Total Standard Deviation in ln(k): 7.396774407419375"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_6R!H->C", + kinetics = ArrheniusBM(A=(3.20903e-06,'m^3/(mol*s)'), n=3.28294, w0=(353.5,'kJ/mol'), E0=(87.4365,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi -Total Standard Deviation in ln(k): 7.396774407419375""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi -Total Standard Deviation in ln(k): 7.396774407419375 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 30, - label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1", - kinetics = ArrheniusBM(A=(8.13257e-11,'m^3/(mol*s)'), n=5.26041, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12339002307319191, var=0.3693637865012486, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1 - Total Standard Deviation in ln(k): 1.5284090689005265"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(4.15666e-05,'m^3/(mol*s)'), n=3.33404, w0=(353.5,'kJ/mol'), E0=(133.59,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1 -Total Standard Deviation in ln(k): 1.5284090689005265""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1 -Total Standard Deviation in ln(k): 1.5284090689005265 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 31, - label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1", - kinetics = ArrheniusBM(A=(8.65896e-23,'m^3/(mol*s)'), n=8.73785, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=7.177536902812312, var=15.847696151635311, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1 - Total Standard Deviation in ln(k): 26.014695259215937"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_N-Sp-4BrCFINOPSSi-3C", + kinetics = ArrheniusBM(A=(1.71908e-05,'m^3/(mol*s)'), n=3.59799, w0=(353.5,'kJ/mol'), E0=(149.845,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_N-Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_N-Sp-4BrCFINOPSSi-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1 -Total Standard Deviation in ln(k): 26.014695259215937""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_N-Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1 -Total Standard Deviation in ln(k): 26.014695259215937 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_N-Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 32, - label = "Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R", - kinetics = ArrheniusBM(A=(0.000812845,'m^3/(mol*s)'), n=2.96422, w0=(320000,'J/mol'), E0=(32000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.4096276771300487, var=0.9569638669847356, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R - Total Standard Deviation in ln(k): 5.502900750460233"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C", + kinetics = ArrheniusBM(A=(0.00125927,'m^3/(mol*s)'), n=2.98925, w0=(353.5,'kJ/mol'), E0=(170.525,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R -Total Standard Deviation in ln(k): 5.502900750460233""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R -Total Standard Deviation in ln(k): 5.502900750460233 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 33, - label = "Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_3CClFH->C", - kinetics = ArrheniusBM(A=(4e+06,'m^3/(mol*s)'), n=0, w0=(320000,'J/mol'), E0=(32000,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_3CClFH->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_3CClFH->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C", + kinetics = ArrheniusBM(A=(0.00208458,'m^3/(mol*s)'), n=2.80032, w0=(353.5,'kJ/mol'), E0=(101.83,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.14097594266740635, var=5.463499622854724, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C',), comment="""BM rule fitted to 12 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C + Total Standard Deviation in ln(k): 5.040104781399489"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_3CClFH->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C +Total Standard Deviation in ln(k): 5.040104781399489""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_3CClFH->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 12 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C +Total Standard Deviation in ln(k): 5.040104781399489 """, ) entry( index = 34, - label = "Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_N-3CClFH->C", - kinetics = ArrheniusBM(A=(29364.6,'m^3/(mol*s)'), n=0.785655, w0=(360000,'J/mol'), E0=(36000,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_N-3CClFH->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_N-3CClFH->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0", + kinetics = ArrheniusBM(A=(2.67762e-07,'m^3/(mol*s)'), n=3.93389, w0=(353.5,'kJ/mol'), E0=(71.8218,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.006200402315360351, var=7.302363286141221, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0',), comment="""BM rule fitted to 10 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0 + Total Standard Deviation in ln(k): 5.4329515007138545"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_N-3CClFH->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0 +Total Standard Deviation in ln(k): 5.4329515007138545""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_N-3CClFH->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 10 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0 +Total Standard Deviation in ln(k): 5.4329515007138545 """, ) entry( index = 35, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H", - kinetics = ArrheniusBM(A=(2.36416e+07,'m^3/(mol*s)'), n=-0.00491634, w0=(516626,'J/mol'), E0=(177099,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.233664351265448, var=3.459120346776332, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H',), comment="""BM rule fitted to 14 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H - Total Standard Deviation in ln(k): 4.315645106342855"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R", + kinetics = ArrheniusBM(A=(5.46298e-05,'m^3/(mol*s)'), n=3.30978, w0=(353.5,'kJ/mol'), E0=(60.1665,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.01834998655489695, var=14.269700153953282, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R + Total Standard Deviation in ln(k): 7.619043701358297"""), rank = 11, - shortDesc = """BM rule fitted to 14 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H -Total Standard Deviation in ln(k): 4.315645106342855""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R +Total Standard Deviation in ln(k): 7.619043701358297""", longDesc = """ -BM rule fitted to 14 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H -Total Standard Deviation in ln(k): 4.315645106342855 +BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R +Total Standard Deviation in ln(k): 7.619043701358297 """, ) entry( index = 36, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H", - kinetics = ArrheniusBM(A=(8.70482e+20,'m^3/(mol*s)'), n=-4.24867, w0=(482538,'J/mol'), E0=(227910,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.46546632792994375, var=6.785608258424576, Tref=1000.0, N=72, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H',), comment="""BM rule fitted to 72 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H - Total Standard Deviation in ln(k): 6.391687904583123"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.000936334,'m^3/(mol*s)'), n=3.09886, w0=(353.5,'kJ/mol'), E0=(69.9735,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 72 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H -Total Standard Deviation in ln(k): 6.391687904583123""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 72 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H -Total Standard Deviation in ln(k): 6.391687904583123 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 37, - label = "Root_1R->O_3R->O_Ext-1O-R_4R!H->C_3O-u1", - kinetics = ArrheniusBM(A=(0.0049864,'m^3/(mol*s)'), n=3.19625, w0=(222000,'J/mol'), E0=(111068,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R_4R!H->C_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C_3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C", + kinetics = ArrheniusBM(A=(8.67316e-13,'m^3/(mol*s)'), n=5.55792, w0=(353.5,'kJ/mol'), E0=(72.2556,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.14554147039424228, var=3.371400630987773, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C + Total Standard Deviation in ln(k): 4.046651182408618"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C +Total Standard Deviation in ln(k): 4.046651182408618""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C +Total Standard Deviation in ln(k): 4.046651182408618 """, ) entry( index = 38, - label = "Root_1R->O_3R->O_Ext-1O-R_4R!H->C_N-3O-u1", - kinetics = ArrheniusBM(A=(0.640932,'m^3/(mol*s)'), n=2.39839, w0=(222000,'J/mol'), E0=(119846,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_3R->O_Ext-1O-R_4R!H->C_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C_N-3O-u1 + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R", + kinetics = ArrheniusBM(A=(0.000112955,'m^3/(mol*s)'), n=3.18792, w0=(353.5,'kJ/mol'), E0=(135.135,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C_N-3O-u1 + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_3R->O_Ext-1O-R_4R!H->C_N-3O-u1 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 39, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R", - kinetics = ArrheniusBM(A=(5.89216e-10,'m^3/(mol*s)'), n=4.64724, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08037774014339195, var=4.932101230276218, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R',), comment="""BM rule fitted to 22 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R - Total Standard Deviation in ln(k): 4.654136847189085"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C", + kinetics = ArrheniusBM(A=(3.88036e-06,'m^3/(mol*s)'), n=3.49681, w0=(353.5,'kJ/mol'), E0=(46.9331,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.809042203981164, var=5.7832687001273895, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C + Total Standard Deviation in ln(k): 9.366404807314144"""), rank = 11, - shortDesc = """BM rule fitted to 22 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R -Total Standard Deviation in ln(k): 4.654136847189085""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C +Total Standard Deviation in ln(k): 9.366404807314144""", longDesc = """ -BM rule fitted to 22 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R -Total Standard Deviation in ln(k): 4.654136847189085 +BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C +Total Standard Deviation in ln(k): 9.366404807314144 """, ) entry( index = 40, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_4R!H->C", - kinetics = ArrheniusBM(A=(0.000476496,'m^3/(mol*s)'), n=3.27616, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_4R!H->C + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R", + kinetics = ArrheniusBM(A=(4.11983e-05,'m^3/(mol*s)'), n=3.20075, w0=(353.5,'kJ/mol'), E0=(86.8192,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_4R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_4R!H->C +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 41, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_N-4R!H->C", - kinetics = ArrheniusBM(A=(0.000849095,'m^3/(mol*s)'), n=3.17369, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_N-4R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C", + kinetics = ArrheniusBM(A=(1.19882e-05,'m^3/(mol*s)'), n=3.2873, w0=(353.5,'kJ/mol'), E0=(92.8172,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1068381499396294, var=2.260734454322776, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C + Total Standard Deviation in ln(k): 5.7952677032249325"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_N-4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 5.7952677032249325""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_N-4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 5.7952677032249325 """, ) entry( index = 42, - label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0", - kinetics = ArrheniusBM(A=(5.4472e-10,'m^3/(mol*s)'), n=4.88747, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8386676428180353, var=1.465309332583229, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0',), comment="""BM rule fitted to 6 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0 - Total Standard Deviation in ln(k): 4.533936184217291"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(8.55138e-06,'m^3/(mol*s)'), n=3.32769, w0=(353.5,'kJ/mol'), E0=(92.0775,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7886227433216854, var=0.4072789299386702, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 3.2608542058752206"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0 -Total Standard Deviation in ln(k): 4.533936184217291""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 3.2608542058752206""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0 -Total Standard Deviation in ln(k): 4.533936184217291 +BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 3.2608542058752206 """, ) entry( index = 43, - label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0", - kinetics = ArrheniusBM(A=(6.74733e-24,'m^3/(mol*s)'), n=8.93652, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=5.315851573345764, var=2.4362014641067424, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0 - Total Standard Deviation in ln(k): 16.485468815882555"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C_Ext-1O-R", + kinetics = ArrheniusBM(A=(6.07292e-05,'m^3/(mol*s)'), n=3.31932, w0=(353.5,'kJ/mol'), E0=(127.425,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C_Ext-1O-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0 -Total Standard Deviation in ln(k): 16.485468815882555""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0 -Total Standard Deviation in ln(k): 16.485468815882555 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 44, - label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C", - kinetics = ArrheniusBM(A=(1.54859e-09,'m^3/(mol*s)'), n=4.68226, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11493290927444048, var=4.497508162034086, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C - Total Standard Deviation in ln(k): 4.540283849290508"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(9.78815e-05,'m^3/(mol*s)'), n=3.35062, w0=(353.5,'kJ/mol'), E0=(106.222,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C -Total Standard Deviation in ln(k): 4.540283849290508""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C -Total Standard Deviation in ln(k): 4.540283849290508 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 45, - label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_N-1BrCClFHINPSSi->C", - kinetics = ArrheniusBM(A=(0.0215352,'m^3/(mol*s)'), n=2.37147, w0=(393500,'J/mol'), E0=(39350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_N-1BrCClFHINPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_N-1BrCClFHINPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C", + kinetics = ArrheniusBM(A=(9.41439e-06,'m^3/(mol*s)'), n=3.58394, w0=(353.5,'kJ/mol'), E0=(103.023,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.1148142905507914, var=7.1521935561015795, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C + Total Standard Deviation in ln(k): 10.67498410313912"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_N-1BrCClFHINPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 10.67498410313912""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_N-1BrCClFHINPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C +Total Standard Deviation in ln(k): 10.67498410313912 """, ) entry( index = 46, - label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0", - kinetics = ArrheniusBM(A=(1.70887e-05,'m^3/(mol*s)'), n=3.69265, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.3915802469017444, var=3.994443868534476, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0 - Total Standard Deviation in ln(k): 7.5031173253752375"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_5R!H->C", + kinetics = ArrheniusBM(A=(2.82278e-05,'m^3/(mol*s)'), n=3.44719, w0=(353.5,'kJ/mol'), E0=(105.453,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0 -Total Standard Deviation in ln(k): 7.5031173253752375""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0 -Total Standard Deviation in ln(k): 7.5031173253752375 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 47, - label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0", - kinetics = ArrheniusBM(A=(8.52317e-12,'m^3/(mol*s)'), n=5.49282, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6673971725798329, var=1.9347472091678615, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0 - Total Standard Deviation in ln(k): 4.465367398110213"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.000790872,'m^3/(mol*s)'), n=3.05486, w0=(353.5,'kJ/mol'), E0=(146.738,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0 -Total Standard Deviation in ln(k): 4.465367398110213""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0 -Total Standard Deviation in ln(k): 4.465367398110213 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 48, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi", - kinetics = ArrheniusBM(A=(3.61646e-23,'m^3/(mol*s)'), n=9.15458, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3554320204658105, var=31.87299821333461, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi - Total Standard Deviation in ln(k): 12.21101293653521"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0", + kinetics = ArrheniusBM(A=(0.0004321,'m^3/(mol*s)'), n=2.92722, w0=(353.5,'kJ/mol'), E0=(110.312,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.305469772945159, var=2.6237153674356675, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0 + Total Standard Deviation in ln(k): 6.5273219908966125"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi -Total Standard Deviation in ln(k): 12.21101293653521""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0 +Total Standard Deviation in ln(k): 6.5273219908966125""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi -Total Standard Deviation in ln(k): 12.21101293653521 +BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0 +Total Standard Deviation in ln(k): 6.5273219908966125 """, ) entry( index = 49, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi", - kinetics = ArrheniusBM(A=(2.23403e-06,'m^3/(mol*s)'), n=3.9575, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07865739649703661, var=12.901399079083662, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi - Total Standard Deviation in ln(k): 7.3983428692647175"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.0885587,'m^3/(mol*s)'), n=2.37138, w0=(353.5,'kJ/mol'), E0=(143.762,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi -Total Standard Deviation in ln(k): 7.3983428692647175""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi -Total Standard Deviation in ln(k): 7.3983428692647175 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 50, - label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R", - kinetics = ArrheniusBM(A=(1.75861e-09,'m^3/(mol*s)'), n=4.84801, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.09731321584979163, var=0.1329163997051695, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R - Total Standard Deviation in ln(k): 0.9753858974008953"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_4R!H->C", + kinetics = ArrheniusBM(A=(0.000476496,'m^3/(mol*s)'), n=3.27616, w0=(353.5,'kJ/mol'), E0=(124.789,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R -Total Standard Deviation in ln(k): 0.9753858974008953""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R -Total Standard Deviation in ln(k): 0.9753858974008953 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 51, - label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1_Ext-1BrCClFHINPSSi-R", - kinetics = ArrheniusBM(A=(1.32859,'m^3/(mol*s)'), n=2.43214, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1_Ext-1BrCClFHINPSSi-R + label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.000849095,'m^3/(mol*s)'), n=3.17369, w0=(353.5,'kJ/mol'), E0=(116.985,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1_Ext-1BrCClFHINPSSi-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1_Ext-1BrCClFHINPSSi-R +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-1O-R_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 52, - label = "Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_4R!H->O", - kinetics = ArrheniusBM(A=(0.00466877,'m^3/(mol*s)'), n=2.7407, w0=(320000,'J/mol'), E0=(32000,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_4R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_4R!H->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1", + kinetics = ArrheniusBM(A=(1.2872e+10,'m^3/(mol*s)'), n=-0.773833, w0=(353.5,'kJ/mol'), E0=(177.134,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7972196490543438, var=3.4097701400792344, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1',), comment="""BM rule fitted to 12 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1 + Total Standard Deviation in ln(k): 5.704920616116375"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_4R!H->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1 +Total Standard Deviation in ln(k): 5.704920616116375""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_4R!H->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 12 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1 +Total Standard Deviation in ln(k): 5.704920616116375 """, ) entry( index = 53, - label = "Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_N-4R!H->O", - kinetics = ArrheniusBM(A=(2.65e+06,'m^3/(mol*s)'), n=0, w0=(320000,'J/mol'), E0=(32000,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_N-4R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_N-4R!H->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0", + kinetics = ArrheniusBM(A=(1.25129e-06,'m^3/(mol*s)'), n=3.81647, w0=(353.5,'kJ/mol'), E0=(61.5736,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.018379550589406646, var=1.1388081239476364, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0',), comment="""BM rule fitted to 10 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0 + Total Standard Deviation in ln(k): 2.185531875257019"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_N-4R!H->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0 +Total Standard Deviation in ln(k): 2.185531875257019""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_N-4R!H->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 10 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0 +Total Standard Deviation in ln(k): 2.185531875257019 """, ) entry( index = 54, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C", - kinetics = ArrheniusBM(A=(4.97069e-12,'m^3/(mol*s)'), n=5.5236, w0=(525000,'J/mol'), E0=(140719,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.033591693701774894, var=1.845430132467486, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C',), comment="""BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C - Total Standard Deviation in ln(k): 2.807765873441461"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.00838263,'m^3/(mol*s)'), n=2.66116, w0=(353.5,'kJ/mol'), E0=(99.7018,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9756788214757182, var=10.558907788587243, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R',), comment="""BM rule fitted to 8 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R + Total Standard Deviation in ln(k): 8.965735319983068"""), rank = 11, - shortDesc = """BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C -Total Standard Deviation in ln(k): 2.807765873441461""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R +Total Standard Deviation in ln(k): 8.965735319983068""", longDesc = """ -BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C -Total Standard Deviation in ln(k): 2.807765873441461 +BM rule fitted to 8 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R +Total Standard Deviation in ln(k): 8.965735319983068 """, ) entry( index = 55, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_N-1CClH->C", - kinetics = ArrheniusBM(A=(650.29,'m^3/(mol*s)'), n=1.25799, w0=(407770,'J/mol'), E0=(40777,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_N-1CClH->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_N-1CClH->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R", + kinetics = ArrheniusBM(A=(18.8956,'m^3/(mol*s)'), n=1.60508, w0=(353.5,'kJ/mol'), E0=(90.0369,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2923320915469164, var=99.25880065962046, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R + Total Standard Deviation in ln(k): 20.707419918810718"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_N-1CClH->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R +Total Standard Deviation in ln(k): 20.707419918810718""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_N-1CClH->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R +Total Standard Deviation in ln(k): 20.707419918810718 """, ) entry( index = 56, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C", - kinetics = ArrheniusBM(A=(1.03017e-09,'m^3/(mol*s)'), n=4.58002, w0=(492761,'J/mol'), E0=(169050,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00935563781205706, var=3.4059019849475827, Tref=1000.0, N=67, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C',), comment="""BM rule fitted to 67 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C - Total Standard Deviation in ln(k): 3.7232624495245283"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(0.000262991,'m^3/(mol*s)'), n=3.09197, w0=(353.5,'kJ/mol'), E0=(58.5292,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.5775386942012597, var=21.447494026520534, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C',), comment="""BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C + Total Standard Deviation in ln(k): 15.760444543824173"""), rank = 11, - shortDesc = """BM rule fitted to 67 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C -Total Standard Deviation in ln(k): 3.7232624495245283""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C +Total Standard Deviation in ln(k): 15.760444543824173""", longDesc = """ -BM rule fitted to 67 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C -Total Standard Deviation in ln(k): 3.7232624495245283 +BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C +Total Standard Deviation in ln(k): 15.760444543824173 """, ) entry( index = 57, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C", - kinetics = ArrheniusBM(A=(0.00372617,'m^3/(mol*s)'), n=2.8856, w0=(345554,'J/mol'), E0=(34555.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08254786105569109, var=12.53212824902952, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C - Total Standard Deviation in ln(k): 7.30431843464922"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C", + kinetics = ArrheniusBM(A=(0.000233563,'m^3/(mol*s)'), n=3.10455, w0=(353.5,'kJ/mol'), E0=(77.2281,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.727751754084225, var=14.959639222643405, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C + Total Standard Deviation in ln(k): 12.094937561150282"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C -Total Standard Deviation in ln(k): 7.30431843464922""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C +Total Standard Deviation in ln(k): 12.094937561150282""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C -Total Standard Deviation in ln(k): 7.30431843464922 +BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C +Total Standard Deviation in ln(k): 12.094937561150282 """, ) entry( index = 58, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl", - kinetics = ArrheniusBM(A=(3.59681e-13,'m^3/(mol*s)'), n=5.48116, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.5938154419495714, var=11.753201344310492, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl',), comment="""BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl - Total Standard Deviation in ln(k): 13.389945929442167"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C", + kinetics = ArrheniusBM(A=(33.2685,'m^3/(mol*s)'), n=1.84743, w0=(353.5,'kJ/mol'), E0=(69.5384,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6803431805801812, var=124.74920786810922, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C + Total Standard Deviation in ln(k): 24.100528599000715"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl -Total Standard Deviation in ln(k): 13.389945929442167""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C +Total Standard Deviation in ln(k): 24.100528599000715""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl -Total Standard Deviation in ln(k): 13.389945929442167 +BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C +Total Standard Deviation in ln(k): 24.100528599000715 """, ) entry( index = 59, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(2.03567e-09,'m^3/(mol*s)'), n=4.50755, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07296472142968997, var=5.39132679268238, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl',), comment="""BM rule fitted to 18 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl - Total Standard Deviation in ln(k): 4.838169092691424"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C", + kinetics = ArrheniusBM(A=(8.02782e-05,'m^3/(mol*s)'), n=3.4195, w0=(353.5,'kJ/mol'), E0=(134.987,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 18 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 4.838169092691424""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 18 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 4.838169092691424 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 60, - label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R", - kinetics = ArrheniusBM(A=(1.0236e-10,'m^3/(mol*s)'), n=4.99382, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08476037652085233, var=1.1989452614022609, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R - Total Standard Deviation in ln(k): 2.4080776856429886"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-1O-R", + kinetics = ArrheniusBM(A=(0.000178698,'m^3/(mol*s)'), n=3.25898, w0=(353.5,'kJ/mol'), E0=(116.028,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-1O-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R -Total Standard Deviation in ln(k): 2.4080776856429886""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R -Total Standard Deviation in ln(k): 2.4080776856429886 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-1O-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 61, - label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-1O-R", - kinetics = ArrheniusBM(A=(0.000178698,'m^3/(mol*s)'), n=3.25898, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-1O-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0", + kinetics = ArrheniusBM(A=(0.00120383,'m^3/(mol*s)'), n=2.95399, w0=(353.5,'kJ/mol'), E0=(144.09,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.212597924115824, var=3.1815071461962323, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0 + Total Standard Deviation in ln(k): 6.622530271374461"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-1O-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0 +Total Standard Deviation in ln(k): 6.622530271374461""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-1O-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0 +Total Standard Deviation in ln(k): 6.622530271374461 """, ) entry( index = 62, label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.0391196,'m^3/(mol*s)'), n=2.49957, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0_Ext-3C-R + kinetics = ArrheniusBM(A=(0.0391196,'m^3/(mol*s)'), n=2.49957, w0=(353.5,'kJ/mol'), E0=(133.435,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_N-1O-u0_Ext-3C-R @@ -953,2850 +953,2850 @@ entry( index = 63, - label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.6077e-09,'m^3/(mol*s)'), n=4.6769, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11441076464664032, var=4.520367715458942, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R - Total Standard Deviation in ln(k): 4.549762835264931"""), + label = "Root_1R->O_N-3R->O_N-3CClFH->C", + kinetics = ArrheniusBM(A=(1.04105,'m^3/(mol*s)'), n=2.3137, w0=(393.5,'kJ/mol'), E0=(120.296,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_N-3CClFH->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_N-3CClFH->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R -Total Standard Deviation in ln(k): 4.549762835264931""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_N-3CClFH->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R -Total Standard Deviation in ln(k): 4.549762835264931 +BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_N-3CClFH->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 64, - label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R", - kinetics = ArrheniusBM(A=(1.88389e-05,'m^3/(mol*s)'), n=3.67829, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7349188394541815, var=5.787534715097743, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R - Total Standard Deviation in ln(k): 9.181942996781942"""), + label = "Root_N-1R->O", + kinetics = ArrheniusBM(A=(2.04976e+25,'m^3/(mol*s)'), n=-5.15394, w0=(446.63,'kJ/mol'), E0=(240.931,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8929179071008335, var=12.735234451858659, Tref=1000.0, N=135, data_mean=0.0, correlation='Root_N-1R->O',), comment="""BM rule fitted to 135 training reactions at node Root_N-1R->O + Total Standard Deviation in ln(k): 9.39770219455072"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R -Total Standard Deviation in ln(k): 9.181942996781942""", + shortDesc = """BM rule fitted to 135 training reactions at node Root_N-1R->O +Total Standard Deviation in ln(k): 9.39770219455072""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R -Total Standard Deviation in ln(k): 9.181942996781942 +BM rule fitted to 135 training reactions at node Root_N-1R->O +Total Standard Deviation in ln(k): 9.39770219455072 """, ) entry( index = 65, - label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R", - kinetics = ArrheniusBM(A=(3.55718e-06,'m^3/(mol*s)'), n=3.53988, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_3R->O", + kinetics = ArrheniusBM(A=(3.80551e-08,'m^3/(mol*s)'), n=4.41611, w0=(354.581,'kJ/mol'), E0=(71.8218,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1415735749628427, var=5.3808360702246185, Tref=1000.0, N=37, data_mean=0.0, correlation='Root_N-1R->O_3R->O',), comment="""BM rule fitted to 37 training reactions at node Root_N-1R->O_3R->O + Total Standard Deviation in ln(k): 5.006022126732392"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 37 training reactions at node Root_N-1R->O_3R->O +Total Standard Deviation in ln(k): 5.006022126732392""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 37 training reactions at node Root_N-1R->O_3R->O +Total Standard Deviation in ln(k): 5.006022126732392 """, ) entry( index = 66, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R", - kinetics = ArrheniusBM(A=(7.11294e-15,'m^3/(mol*s)'), n=6.71706, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.5134766165460327, var=0.690220448585621, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R - Total Standard Deviation in ln(k): 10.493354714095197"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R", + kinetics = ArrheniusBM(A=(4.26335e-08,'m^3/(mol*s)'), n=4.35076, w0=(356.167,'kJ/mol'), E0=(79.8808,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5019050136197111, var=2.386075406136041, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R',), comment="""BM rule fitted to 15 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R + Total Standard Deviation in ln(k): 4.3577674277008285"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R -Total Standard Deviation in ln(k): 10.493354714095197""", + shortDesc = """BM rule fitted to 15 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R +Total Standard Deviation in ln(k): 4.3577674277008285""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R -Total Standard Deviation in ln(k): 10.493354714095197 +BM rule fitted to 15 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R +Total Standard Deviation in ln(k): 4.3577674277008285 """, ) entry( index = 67, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R", - kinetics = ArrheniusBM(A=(610.807,'m^3/(mol*s)'), n=1.55186, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.550207163482078, var=45.59400644967791, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R - Total Standard Deviation in ln(k): 24.969320952097068"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C", + kinetics = ArrheniusBM(A=(1.48072e-08,'m^3/(mol*s)'), n=4.46826, w0=(361.5,'kJ/mol'), E0=(74.1022,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.13445739142018667, var=3.8035815028286235, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C + Total Standard Deviation in ln(k): 4.247621933066213"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R -Total Standard Deviation in ln(k): 24.969320952097068""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C +Total Standard Deviation in ln(k): 4.247621933066213""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R -Total Standard Deviation in ln(k): 24.969320952097068 +BM rule fitted to 5 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C +Total Standard Deviation in ln(k): 4.247621933066213 """, ) entry( index = 68, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(6.27714e-17,'m^3/(mol*s)'), n=7.15605, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.4865716102935784, var=0.295173509184747, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R - Total Standard Deviation in ln(k): 9.849400196611418"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C", + kinetics = ArrheniusBM(A=(0.00414587,'m^3/(mol*s)'), n=2.9695, w0=(353.5,'kJ/mol'), E0=(106.565,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5582301686001242, var=4.893950951569668, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C + Total Standard Deviation in ln(k): 5.837518631023724"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R -Total Standard Deviation in ln(k): 9.849400196611418""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C +Total Standard Deviation in ln(k): 5.837518631023724""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R -Total Standard Deviation in ln(k): 9.849400196611418 +BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C +Total Standard Deviation in ln(k): 5.837518631023724 """, ) entry( index = 69, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1", - kinetics = ArrheniusBM(A=(4.47219e-09,'m^3/(mol*s)'), n=4.59014, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.21375957846849175, var=1.0128779667724632, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1 - Total Standard Deviation in ln(k): 2.5546866080571418"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.00420594,'m^3/(mol*s)'), n=2.96721, w0=(353.5,'kJ/mol'), E0=(106.539,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.557856083311104, var=4.918947708206529, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R + Total Standard Deviation in ln(k): 5.8478904044427225"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1 -Total Standard Deviation in ln(k): 2.5546866080571418""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 5.8478904044427225""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1 -Total Standard Deviation in ln(k): 2.5546866080571418 +BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 5.8478904044427225 """, ) entry( index = 70, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-3O-u1", - kinetics = ArrheniusBM(A=(0.00208502,'m^3/(mol*s)'), n=3.22972, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C", + kinetics = ArrheniusBM(A=(8.77906e-10,'m^3/(mol*s)'), n=4.81153, w0=(353.5,'kJ/mol'), E0=(61.6807,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.19863436636952303, var=11.136254828357407, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C + Total Standard Deviation in ln(k): 7.189088281643699"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C +Total Standard Deviation in ln(k): 7.189088281643699""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C +Total Standard Deviation in ln(k): 7.189088281643699 """, ) entry( index = 71, - label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi", - kinetics = ArrheniusBM(A=(1.83761e-08,'m^3/(mol*s)'), n=4.50383, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.8781139005948866, var=0.016324873025191505, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi - Total Standard Deviation in ln(k): 4.975021795505403"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_5R!H->C", + kinetics = ArrheniusBM(A=(3.4028e-05,'m^3/(mol*s)'), n=3.2958, w0=(353.5,'kJ/mol'), E0=(88.8337,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi -Total Standard Deviation in ln(k): 4.975021795505403""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi -Total Standard Deviation in ln(k): 4.975021795505403 +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 72, - label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi", - kinetics = ArrheniusBM(A=(0.0387235,'m^3/(mol*s)'), n=2.8378, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi + label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_N-5R!H->C", + kinetics = ArrheniusBM(A=(3.72654e-05,'m^3/(mol*s)'), n=3.68668, w0=(353.5,'kJ/mol'), E0=(97.9939,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 73, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(5.10845e-13,'m^3/(mol*s)'), n=5.80884, w0=(525000,'J/mol'), E0=(139217,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.025154273773971246, var=1.8002289591852365, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R - Total Standard Deviation in ln(k): 2.753007093554706"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-Sp-5R!H-1C", + kinetics = ArrheniusBM(A=(7.11715e-05,'m^3/(mol*s)'), n=3.61421, w0=(353.5,'kJ/mol'), E0=(106.107,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-Sp-5R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-Sp-5R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R -Total Standard Deviation in ln(k): 2.753007093554706""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-Sp-5R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R -Total Standard Deviation in ln(k): 2.753007093554706 +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-Sp-5R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 74, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C", - kinetics = ArrheniusBM(A=(7.64651e-07,'m^3/(mol*s)'), n=3.82801, w0=(485000,'J/mol'), E0=(179609,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0054415653667360805, var=3.0930670944047947, Tref=1000.0, N=54, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C',), comment="""BM rule fitted to 54 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C - Total Standard Deviation in ln(k): 3.5394234536823785"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_N-1BrCClFHINPSSi->C", + kinetics = ArrheniusBM(A=(0.00559699,'m^3/(mol*s)'), n=2.68417, w0=(393.5,'kJ/mol'), E0=(120.266,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_N-1BrCClFHINPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_N-1BrCClFHINPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 54 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C -Total Standard Deviation in ln(k): 3.5394234536823785""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_N-1BrCClFHINPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 54 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C -Total Standard Deviation in ln(k): 3.5394234536823785 +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_N-1BrCClFHINPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 75, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C", - kinetics = ArrheniusBM(A=(1.91855e-16,'m^3/(mol*s)'), n=6.30373, w0=(525000,'J/mol'), E0=(141895,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.04077023090747643, var=5.077461125863184, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C',), comment="""BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C - Total Standard Deviation in ln(k): 4.619751905118268"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(5.01835e-08,'m^3/(mol*s)'), n=4.35812, w0=(353.5,'kJ/mol'), E0=(49.9882,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.49289784210241994, var=10.558994129307393, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C + Total Standard Deviation in ln(k): 7.752744417616504"""), rank = 11, - shortDesc = """BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C -Total Standard Deviation in ln(k): 4.619751905118268""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C +Total Standard Deviation in ln(k): 7.752744417616504""", longDesc = """ -BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C -Total Standard Deviation in ln(k): 4.619751905118268 +BM rule fitted to 10 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C +Total Standard Deviation in ln(k): 7.752744417616504 """, ) entry( index = 76, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C", - kinetics = ArrheniusBM(A=(2.45728,'m^3/(mol*s)'), n=2.32225, w0=(320000,'J/mol'), E0=(32000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.7807159912350998, var=1.629929775054755, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C - Total Standard Deviation in ln(k): 4.52101724177321"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0", + kinetics = ArrheniusBM(A=(3.90963e-05,'m^3/(mol*s)'), n=3.5792, w0=(353.5,'kJ/mol'), E0=(76.3721,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.7547778792799171, var=4.586286055995305, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0 + Total Standard Deviation in ln(k): 8.70225329203014"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C -Total Standard Deviation in ln(k): 4.52101724177321""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0 +Total Standard Deviation in ln(k): 8.70225329203014""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C -Total Standard Deviation in ln(k): 4.52101724177321 +BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0 +Total Standard Deviation in ln(k): 8.70225329203014 """, ) entry( index = 77, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C", - kinetics = ArrheniusBM(A=(0.000140373,'m^3/(mol*s)'), n=3.17014, w0=(383885,'J/mol'), E0=(38388.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2809006797868854, var=0.5618880873888836, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C - Total Standard Deviation in ln(k): 4.721076686943354"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(4.27957e-05,'m^3/(mol*s)'), n=3.56649, w0=(353.5,'kJ/mol'), E0=(75.9533,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.018256005432997, var=6.261923581477752, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R + Total Standard Deviation in ln(k): 10.087611128455896"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C -Total Standard Deviation in ln(k): 4.721076686943354""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 10.087611128455896""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C -Total Standard Deviation in ln(k): 4.721076686943354 +BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 10.087611128455896 """, ) entry( index = 78, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R", - kinetics = ArrheniusBM(A=(5.07215e-13,'m^3/(mol*s)'), n=5.43526, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.1206342268118425, var=1.6163558256894626, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R - Total Standard Deviation in ln(k): 7.876966354307877"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi", + kinetics = ArrheniusBM(A=(6.29907e-05,'m^3/(mol*s)'), n=3.67452, w0=(353.5,'kJ/mol'), E0=(139.097,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3876171256366787, var=0.06117677813487636, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi + Total Standard Deviation in ln(k): 1.4697623445086552"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R -Total Standard Deviation in ln(k): 7.876966354307877""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi +Total Standard Deviation in ln(k): 1.4697623445086552""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R -Total Standard Deviation in ln(k): 7.876966354307877 +BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi +Total Standard Deviation in ln(k): 1.4697623445086552 """, ) entry( index = 79, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R", - kinetics = ArrheniusBM(A=(1.85918e-06,'m^3/(mol*s)'), n=3.7472, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(8.38302e-05,'m^3/(mol*s)'), n=3.60203, w0=(353.5,'kJ/mol'), E0=(132.965,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-3C-R +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 80, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(3.99469e-10,'m^3/(mol*s)'), n=4.44455, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.133179953688285, var=4.281076974212678, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R - Total Standard Deviation in ln(k): 6.995135765481606"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi", + kinetics = ArrheniusBM(A=(0.00298854,'m^3/(mol*s)'), n=3.03657, w0=(353.5,'kJ/mol'), E0=(93.2735,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.0269741027807475, var=7.418839710711403, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi + Total Standard Deviation in ln(k): 10.55330636157575"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 6.995135765481606""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi +Total Standard Deviation in ln(k): 10.55330636157575""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R -Total Standard Deviation in ln(k): 6.995135765481606 +BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi +Total Standard Deviation in ln(k): 10.55330636157575 """, ) entry( index = 81, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C", - kinetics = ArrheniusBM(A=(0.00456542,'m^3/(mol*s)'), n=2.86096, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(5.69582e-06,'m^3/(mol*s)'), n=3.94767, w0=(353.5,'kJ/mol'), E0=(131.362,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-5R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-5R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-5R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 82, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C", - kinetics = ArrheniusBM(A=(2.9529e-09,'m^3/(mol*s)'), n=4.51469, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07215676686374747, var=5.30293785402587, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C',), comment="""BM rule fitted to 12 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C - Total Standard Deviation in ln(k): 4.7978241155857235"""), - rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C -Total Standard Deviation in ln(k): 4.7978241155857235""", + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(0.000489073,'m^3/(mol*s)'), n=3.26418, w0=(353.5,'kJ/mol'), E0=(86.2799,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C -Total Standard Deviation in ln(k): 4.7978241155857235 +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 83, - label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R", - kinetics = ArrheniusBM(A=(7.91658e-06,'m^3/(mol*s)'), n=3.24946, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_5R!H->C", + kinetics = ArrheniusBM(A=(5.27349e-06,'m^3/(mol*s)'), n=3.9638, w0=(353.5,'kJ/mol'), E0=(124.929,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Ext-1O-R +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 84, - label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C", - kinetics = ArrheniusBM(A=(8.188e-11,'m^3/(mol*s)'), n=5.08894, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2509046752593354, var=0.31981063491418454, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C - Total Standard Deviation in ln(k): 4.276690389631615"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-5R!H->C", + kinetics = ArrheniusBM(A=(6.65995e-06,'m^3/(mol*s)'), n=3.94804, w0=(353.5,'kJ/mol'), E0=(142.404,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C -Total Standard Deviation in ln(k): 4.276690389631615""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C -Total Standard Deviation in ln(k): 4.276690389631615 +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 85, - label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C", - kinetics = ArrheniusBM(A=(8.02782e-05,'m^3/(mol*s)'), n=3.4195, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0", + kinetics = ArrheniusBM(A=(3.19798e-06,'m^3/(mol*s)'), n=3.79061, w0=(353.5,'kJ/mol'), E0=(117.34,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.8343586838860735, var=15.827979991137536, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0 + Total Standard Deviation in ln(k): 12.584658418049097"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0 +Total Standard Deviation in ln(k): 12.584658418049097""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_N-Sp-4R!H-3C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0 +Total Standard Deviation in ln(k): 12.584658418049097 """, ) entry( index = 86, - label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C", - kinetics = ArrheniusBM(A=(1.02794e-09,'m^3/(mol*s)'), n=4.66666, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3517024213613915, var=13.079350306231085, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C - Total Standard Deviation in ln(k): 10.646438714067369"""), + label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(1.97238e+12,'m^3/(mol*s)'), n=-1.37822, w0=(353.5,'kJ/mol'), E0=(162.229,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3417426124845085, var=80.91653487076931, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R + Total Standard Deviation in ln(k): 18.89196722116006"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C -Total Standard Deviation in ln(k): 10.646438714067369""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 18.89196722116006""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C -Total Standard Deviation in ln(k): 10.646438714067369 +BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_N-1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 18.89196722116006 """, ) entry( index = 87, - label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-Sp-5R!H-1C", - kinetics = ArrheniusBM(A=(0.000298374,'m^3/(mol*s)'), n=3.29159, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-Sp-5R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-Sp-5R!H-1C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0", + kinetics = ArrheniusBM(A=(1.27879e+09,'m^3/(mol*s)'), n=-0.172985, w0=(353.5,'kJ/mol'), E0=(133.985,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5419981305254513, var=19.20222985649864, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0',), comment="""BM rule fitted to 13 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0 + Total Standard Deviation in ln(k): 10.146623420546181"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-Sp-5R!H-1C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0 +Total Standard Deviation in ln(k): 10.146623420546181""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_N-Sp-5R!H-1C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 13 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0 +Total Standard Deviation in ln(k): 10.146623420546181 """, ) entry( index = 88, - label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi", - kinetics = ArrheniusBM(A=(4.21084e-15,'m^3/(mol*s)'), n=6.77562, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.7740884642740191, var=0.00606822146475164, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi - Total Standard Deviation in ln(k): 4.613675140764854"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi", + kinetics = ArrheniusBM(A=(1.72013,'m^3/(mol*s)'), n=2.4493, w0=(353.5,'kJ/mol'), E0=(172.869,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi -Total Standard Deviation in ln(k): 4.613675140764854""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi -Total Standard Deviation in ln(k): 4.613675140764854 +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 89, - label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi", - kinetics = ArrheniusBM(A=(2.35531e-05,'m^3/(mol*s)'), n=3.64716, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.36103604310279, var=10.278956778300604, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi - Total Standard Deviation in ln(k): 12.359594843869335"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi", + kinetics = ArrheniusBM(A=(2.14517e+09,'m^3/(mol*s)'), n=-0.237488, w0=(353.5,'kJ/mol'), E0=(134.659,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5547333848356208, var=19.214123515129643, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi + Total Standard Deviation in ln(k): 10.181341737940746"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi -Total Standard Deviation in ln(k): 12.359594843869335""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi +Total Standard Deviation in ln(k): 10.181341737940746""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi -Total Standard Deviation in ln(k): 12.359594843869335 +BM rule fitted to 12 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi +Total Standard Deviation in ln(k): 10.181341737940746 """, ) entry( index = 90, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1", - kinetics = ArrheniusBM(A=(0.0379121,'m^3/(mol*s)'), n=2.90824, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi", + kinetics = ArrheniusBM(A=(7.69001e+12,'m^3/(mol*s)'), n=-1.14562, w0=(353.5,'kJ/mol'), E0=(186.49,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8368870482345636, var=3.2730959814269527, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi + Total Standard Deviation in ln(k): 5.729637777395152"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi +Total Standard Deviation in ln(k): 5.729637777395152""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi +Total Standard Deviation in ln(k): 5.729637777395152 """, ) entry( index = 91, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1", - kinetics = ArrheniusBM(A=(7.30096,'m^3/(mol*s)'), n=2.36151, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(0.709262,'m^3/(mol*s)'), n=2.59771, w0=(353.5,'kJ/mol'), E0=(133.981,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3994448278825658, var=0.001810456791872707, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R + Total Standard Deviation in ln(k): 1.088930621581972"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 1.088930621581972""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 1.088930621581972 """, ) entry( index = 92, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C", - kinetics = ArrheniusBM(A=(852.398,'m^3/(mol*s)'), n=1.50927, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2110503909359867, var=2.011641877370481, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C - Total Standard Deviation in ln(k): 5.886203280674132"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1", + kinetics = ArrheniusBM(A=(0.0379121,'m^3/(mol*s)'), n=2.90824, w0=(353.5,'kJ/mol'), E0=(123.471,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C -Total Standard Deviation in ln(k): 5.886203280674132""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C -Total Standard Deviation in ln(k): 5.886203280674132 +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_3O-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 93, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-4R!H->C", - kinetics = ArrheniusBM(A=(0.0308105,'m^3/(mol*s)'), n=2.88761, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-4R!H->C + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1", + kinetics = ArrheniusBM(A=(7.30096,'m^3/(mol*s)'), n=2.36151, w0=(353.5,'kJ/mol'), E0=(142.537,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-4R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-4R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 94, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(0.00185843,'m^3/(mol*s)'), n=3.22261, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi", + kinetics = ArrheniusBM(A=(1.91866e+09,'m^3/(mol*s)'), n=-0.22416, w0=(353.5,'kJ/mol'), E0=(134.274,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5561655269508002, var=19.506555581096332, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi + Total Standard Deviation in ln(k): 10.251559159888204"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi +Total Standard Deviation in ln(k): 10.251559159888204""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi +Total Standard Deviation in ln(k): 10.251559159888204 """, ) entry( index = 95, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_4R!H->Cl", - kinetics = ArrheniusBM(A=(0.00381903,'m^3/(mol*s)'), n=3.24993, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_4R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(204137,'m^3/(mol*s)'), n=1.12839, w0=(353.5,'kJ/mol'), E0=(89.7782,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-3.315611773296122, var=48.06414051297562, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R + Total Standard Deviation in ln(k): 22.22917159254709"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_4R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 22.22917159254709""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_4R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 22.22917159254709 """, ) entry( index = 96, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(5.26673e-09,'m^3/(mol*s)'), n=4.56717, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.089338357881248, var=8.37112709106314, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl - Total Standard Deviation in ln(k): 16.074999467436697"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C", + kinetics = ArrheniusBM(A=(868.266,'m^3/(mol*s)'), n=1.80878, w0=(353.5,'kJ/mol'), E0=(72.9631,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.709181372947351, var=12.715949468380543, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C + Total Standard Deviation in ln(k): 11.443196573202227"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl -Total Standard Deviation in ln(k): 16.074999467436697""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C +Total Standard Deviation in ln(k): 11.443196573202227""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl -Total Standard Deviation in ln(k): 16.074999467436697 +BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C +Total Standard Deviation in ln(k): 11.443196573202227 """, ) entry( index = 97, - label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C", - kinetics = ArrheniusBM(A=(0.00663277,'m^3/(mol*s)'), n=2.95236, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(174.781,'m^3/(mol*s)'), n=2.00798, w0=(353.5,'kJ/mol'), E0=(70.4627,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C_Ext-1BrCClFHINPSSi-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C_Ext-1BrCClFHINPSSi-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C_Ext-1BrCClFHINPSSi-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 98, - label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C", - kinetics = ArrheniusBM(A=(0.00474579,'m^3/(mol*s)'), n=2.96408, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(0.0308105,'m^3/(mol*s)'), n=2.88761, w0=(353.5,'kJ/mol'), E0=(139.029,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 99, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F", - kinetics = ArrheniusBM(A=(9.26201e-15,'m^3/(mol*s)'), n=6.29417, w0=(525000,'J/mol'), E0=(137597,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.027752504331027713, var=1.1939959784801408, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F - Total Standard Deviation in ln(k): 2.260306395672714"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(0.00183121,'m^3/(mol*s)'), n=3.20884, w0=(353.5,'kJ/mol'), E0=(116.38,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.21486815454720393, var=0.04166175982287194, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R + Total Standard Deviation in ln(k): 0.9490604729841041"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F -Total Standard Deviation in ln(k): 2.260306395672714""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R +Total Standard Deviation in ln(k): 0.9490604729841041""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F -Total Standard Deviation in ln(k): 2.260306395672714 +BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R +Total Standard Deviation in ln(k): 0.9490604729841041 """, ) entry( index = 100, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F", - kinetics = ArrheniusBM(A=(1.05691e-18,'m^3/(mol*s)'), n=7.53123, w0=(525000,'J/mol'), E0=(124313,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0031063417496880338, var=3.1443266045882234, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F - Total Standard Deviation in ln(k): 3.5626510690367823"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(0.00185843,'m^3/(mol*s)'), n=3.22261, w0=(353.5,'kJ/mol'), E0=(116.907,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R_Ext-4R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F -Total Standard Deviation in ln(k): 3.5626510690367823""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F -Total Standard Deviation in ln(k): 3.5626510690367823 +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-4R!H-R_Ext-4R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 101, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(9.33286e-07,'m^3/(mol*s)'), n=3.79707, w0=(485000,'J/mol'), E0=(179790,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008428489964820197, var=3.2482681072097823, Tref=1000.0, N=41, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R',), comment="""BM rule fitted to 41 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R - Total Standard Deviation in ln(k): 3.6343015840550406"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1", + kinetics = ArrheniusBM(A=(0.00455417,'m^3/(mol*s)'), n=2.86622, w0=(353.5,'kJ/mol'), E0=(95.5591,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7153323030651046, var=1.1377856582155192, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1 + Total Standard Deviation in ln(k): 3.9357088323271516"""), rank = 11, - shortDesc = """BM rule fitted to 41 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.6343015840550406""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1 +Total Standard Deviation in ln(k): 3.9357088323271516""", longDesc = """ -BM rule fitted to 41 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.6343015840550406 +BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1 +Total Standard Deviation in ln(k): 3.9357088323271516 """, ) entry( index = 102, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O", - kinetics = ArrheniusBM(A=(6.42533e-07,'m^3/(mol*s)'), n=4.14388, w0=(485000,'J/mol'), E0=(181266,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3861327134884487, var=5.050479648786694, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O - Total Standard Deviation in ln(k): 7.988041226299611"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_4R!H->Cl", + kinetics = ArrheniusBM(A=(0.00381903,'m^3/(mol*s)'), n=3.24993, w0=(353.5,'kJ/mol'), E0=(134.971,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_4R!H->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O -Total Standard Deviation in ln(k): 7.988041226299611""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O -Total Standard Deviation in ln(k): 7.988041226299611 +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_4R!H->Cl +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 103, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O", - kinetics = ArrheniusBM(A=(1.28123e-07,'m^3/(mol*s)'), n=4.01561, w0=(485000,'J/mol'), E0=(177355,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.014302190630789675, var=4.846676210333897, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O - Total Standard Deviation in ln(k): 4.449393100059474"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(0.00395332,'m^3/(mol*s)'), n=2.88198, w0=(353.5,'kJ/mol'), E0=(95.0284,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.600353008259089, var=4.563719678772933, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl + Total Standard Deviation in ln(k): 8.30367578439722"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O -Total Standard Deviation in ln(k): 4.449393100059474""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl +Total Standard Deviation in ln(k): 8.30367578439722""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O -Total Standard Deviation in ln(k): 4.449393100059474 +BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl +Total Standard Deviation in ln(k): 8.30367578439722 """, ) entry( index = 104, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R", - kinetics = ArrheniusBM(A=(8.08082e-18,'m^3/(mol*s)'), n=6.69698, w0=(525000,'J/mol'), E0=(139950,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.025957989519145613, var=4.887093670007935, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R - Total Standard Deviation in ln(k): 4.497043201119846"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_4CO->C", + kinetics = ArrheniusBM(A=(0.00296033,'m^3/(mol*s)'), n=2.91633, w0=(353.5,'kJ/mol'), E0=(94.3942,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_4CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R -Total Standard Deviation in ln(k): 4.497043201119846""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_4CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R -Total Standard Deviation in ln(k): 4.497043201119846 +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_4CO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 105, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.31754,'m^3/(mol*s)'), n=2.33057, w0=(320000,'J/mol'), E0=(32000,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.44192778566792, var=8.82980944003045, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R - Total Standard Deviation in ln(k): 14.605129097582378"""), + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_N-4CO->C", + kinetics = ArrheniusBM(A=(0.00678858,'m^3/(mol*s)'), n=3.1372, w0=(353.5,'kJ/mol'), E0=(107.934,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_N-4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_N-4CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R -Total Standard Deviation in ln(k): 14.605129097582378""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_N-4CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R -Total Standard Deviation in ln(k): 14.605129097582378 +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_N-4CO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 106, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_3ClF->F", - kinetics = ArrheniusBM(A=(9924.64,'m^3/(mol*s)'), n=0.717092, w0=(360000,'J/mol'), E0=(36000,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_3ClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_3ClF->F + label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-3O-u1", + kinetics = ArrheniusBM(A=(0.00124093,'m^3/(mol*s)'), n=3.29463, w0=(353.5,'kJ/mol'), E0=(108.493,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-3O-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_3ClF->F + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_3ClF->F +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-3O-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 107, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_N-3ClF->F", - kinetics = ArrheniusBM(A=(1592.36,'m^3/(mol*s)'), n=1.06078, w0=(407770,'J/mol'), E0=(40777,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_N-3ClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_N-3ClF->F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0", + kinetics = ArrheniusBM(A=(4.12747e+12,'m^3/(mol*s)'), n=-1.38399, w0=(353.5,'kJ/mol'), E0=(181.994,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.2444427030870497, var=12.341693633103706, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0 + Total Standard Deviation in ln(k): 10.169524479361078"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_N-3ClF->F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0 +Total Standard Deviation in ln(k): 10.169524479361078""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_N-3ClF->F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 9 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0 +Total Standard Deviation in ln(k): 10.169524479361078 """, ) entry( index = 108, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_5R!H->C", - kinetics = ArrheniusBM(A=(8.19658e-06,'m^3/(mol*s)'), n=3.30549, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1", + kinetics = ArrheniusBM(A=(0.0537303,'m^3/(mol*s)'), n=2.51468, w0=(353.5,'kJ/mol'), E0=(71.5883,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.04063663748776, var=14.360607629457062, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1 + Total Standard Deviation in ln(k): 15.236812782210666"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1 +Total Standard Deviation in ln(k): 15.236812782210666""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1 +Total Standard Deviation in ln(k): 15.236812782210666 """, ) entry( index = 109, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(7.71299e-05,'m^3/(mol*s)'), n=3.03221, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_N-5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(0.0611577,'m^3/(mol*s)'), n=2.49737, w0=(353.5,'kJ/mol'), E0=(51.6334,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.215850928838523, var=17.351345736798574, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R + Total Standard Deviation in ln(k): 16.430740712811303"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 16.430740712811303""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_4R!H->Cl_Ext-1O-R_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R +Total Standard Deviation in ln(k): 16.430740712811303 """, ) entry( index = 110, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C", - kinetics = ArrheniusBM(A=(5.71601e-10,'m^3/(mol*s)'), n=4.39638, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1514519194264068, var=0.21286846961933933, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C - Total Standard Deviation in ln(k): 1.305470537665801"""), + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi", + kinetics = ArrheniusBM(A=(0.0672976,'m^3/(mol*s)'), n=2.48404, w0=(353.5,'kJ/mol'), E0=(51.0325,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.441834136874406, var=29.003076537156954, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi + Total Standard Deviation in ln(k): 21.956788700982226"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 1.305470537665801""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi +Total Standard Deviation in ln(k): 21.956788700982226""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 1.305470537665801 +BM rule fitted to 5 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi +Total Standard Deviation in ln(k): 21.956788700982226 """, ) entry( index = 111, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_N-Sp-4BrCFINOPSSi-3C", - kinetics = ArrheniusBM(A=(6.05211e-05,'m^3/(mol*s)'), n=3.35051, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_N-Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_N-Sp-4BrCFINOPSSi-3C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C", + kinetics = ArrheniusBM(A=(0.0599062,'m^3/(mol*s)'), n=2.49716, w0=(353.5,'kJ/mol'), E0=(34.1366,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.538316137886706, var=28.369833362749432, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C + Total Standard Deviation in ln(k): 22.080692873008232"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_N-Sp-4BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C +Total Standard Deviation in ln(k): 22.080692873008232""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_N-Sp-4BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_4R!H->C +Total Standard Deviation in ln(k): 22.080692873008232 """, ) entry( index = 112, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0", - kinetics = ArrheniusBM(A=(6.18744e-08,'m^3/(mol*s)'), n=4.13941, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.047647944217067535, var=5.859998210017487, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0',), comment="""BM rule fitted to 10 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0 - Total Standard Deviation in ln(k): 4.972667495096242"""), + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C", + kinetics = ArrheniusBM(A=(3.60039e+26,'m^3/(mol*s)'), n=-5.32572, w0=(353.5,'kJ/mol'), E0=(189.77,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.41285490692586807, var=71.88348310735326, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C + Total Standard Deviation in ln(k): 18.03429536844057"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0 -Total Standard Deviation in ln(k): 4.972667495096242""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C +Total Standard Deviation in ln(k): 18.03429536844057""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0 -Total Standard Deviation in ln(k): 4.972667495096242 +BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_Sp-4R!H-1BrCClFHINPSSi_N-4R!H->C +Total Standard Deviation in ln(k): 18.03429536844057 """, ) entry( index = 113, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0", - kinetics = ArrheniusBM(A=(1.48522e-14,'m^3/(mol*s)'), n=6.01964, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.083876711029559, var=0.4771251245161931, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0 - Total Standard Deviation in ln(k): 11.645752369144205"""), + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi", + kinetics = ArrheniusBM(A=(0.0387235,'m^3/(mol*s)'), n=2.8378, w0=(353.5,'kJ/mol'), E0=(137.811,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0 -Total Standard Deviation in ln(k): 11.645752369144205""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0 -Total Standard Deviation in ln(k): 11.645752369144205 +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_3O-u1_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H-1BrCClFHINPSSi +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 114, - label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C", - kinetics = ArrheniusBM(A=(2.41917e-05,'m^3/(mol*s)'), n=3.5172, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1", + kinetics = ArrheniusBM(A=(0.000311441,'m^3/(mol*s)'), n=3.31701, w0=(353.5,'kJ/mol'), E0=(142.443,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.194305989030055, var=17.390725702868696, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1 + Total Standard Deviation in ln(k): 16.386078560999987"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1 +Total Standard Deviation in ln(k): 16.386078560999987""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_4R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1 +Total Standard Deviation in ln(k): 16.386078560999987 """, ) entry( index = 115, - label = "Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C", - kinetics = ArrheniusBM(A=(4.33685e-06,'m^3/(mol*s)'), n=3.64876, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C + label = "Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1_Ext-1BrCClFHINPSSi-R", + kinetics = ArrheniusBM(A=(1.32859,'m^3/(mol*s)'), n=2.43214, w0=(353.5,'kJ/mol'), E0=(131.98,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1_Ext-1BrCClFHINPSSi-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1_Ext-1BrCClFHINPSSi-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_N-3C-u1_1O-u0_Ext-3C-R_Sp-4R!H-3C_N-4R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_N-1BrCClFHINPSSi-u0_N-3O-u1_Ext-1BrCClFHINPSSi-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 116, - label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_5R!H->C", - kinetics = ArrheniusBM(A=(4.23979e-05,'m^3/(mol*s)'), n=3.13243, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O", + kinetics = ArrheniusBM(A=(2.74884e+12,'m^3/(mol*s)'), n=-1.49736, w0=(481.383,'kJ/mol'), E0=(213.299,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.559756750902315, var=9.511574986271984, Tref=1000.0, N=98, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O',), comment="""BM rule fitted to 98 training reactions at node Root_N-1R->O_N-3R->O + Total Standard Deviation in ln(k): 7.589195655528512"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 98 training reactions at node Root_N-1R->O_N-3R->O +Total Standard Deviation in ln(k): 7.589195655528512""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 98 training reactions at node Root_N-1R->O_N-3R->O +Total Standard Deviation in ln(k): 7.589195655528512 """, ) entry( index = 117, - label = "Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_N-5R!H->C", - kinetics = ArrheniusBM(A=(0.000143384,'m^3/(mol*s)'), n=3.37398, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_N-5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F", + kinetics = ArrheniusBM(A=(1.01434e+08,'m^3/(mol*s)'), n=-0.225594, w0=(330,'kJ/mol'), E0=(137.536,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.44504738936828797, var=3.960573696896842, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F + Total Standard Deviation in ln(k): 5.107870920112682"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F +Total Standard Deviation in ln(k): 5.107870920112682""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_4R!H->C_1BrCClFHINPSSi->C_Ext-1C-R_Sp-5R!H-1C_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F +Total Standard Deviation in ln(k): 5.107870920112682 """, ) entry( index = 118, - label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R", - kinetics = ArrheniusBM(A=(8.38302e-05,'m^3/(mol*s)'), n=3.60203, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R", + kinetics = ArrheniusBM(A=(0.00111678,'m^3/(mol*s)'), n=2.91751, w0=(320,'kJ/mol'), E0=(85.3496,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.34968871769075294, var=0.1040544835549546, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R + Total Standard Deviation in ln(k): 1.5252918291554425"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R +Total Standard Deviation in ln(k): 1.5252918291554425""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R +Total Standard Deviation in ln(k): 1.5252918291554425 """, ) entry( index = 119, - label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(5.69582e-06,'m^3/(mol*s)'), n=3.94767, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-5R!H-R + label = "Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_4R!H->O", + kinetics = ArrheniusBM(A=(0.00484543,'m^3/(mol*s)'), n=2.7456, w0=(320,'kJ/mol'), E0=(87.1083,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_4R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_4R!H->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-5R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_4R!H->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-5R!H-R +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_4R!H->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 120, - label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R", - kinetics = ArrheniusBM(A=(0.000776459,'m^3/(mol*s)'), n=3.19024, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R + label = "Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_N-4R!H->O", + kinetics = ArrheniusBM(A=(2.65e+06,'m^3/(mol*s)'), n=1.31135e-09, w0=(320,'kJ/mol'), E0=(118.336,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_N-4R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_N-4R!H->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_N-4R!H->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_Ext-3CClFH-R_N-4R!H->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 121, - label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_5R!H->C", - kinetics = ArrheniusBM(A=(5.27349e-06,'m^3/(mol*s)'), n=3.9638, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_5R!H->C + label = "Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_3CClFH->C", + kinetics = ArrheniusBM(A=(4e+06,'m^3/(mol*s)'), n=8.51219e-08, w0=(320,'kJ/mol'), E0=(84.6959,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_3CClFH->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_3CClFH->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_3CClFH->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_5R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_3CClFH->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 122, - label = "Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-5R!H->C", - kinetics = ArrheniusBM(A=(6.65995e-06,'m^3/(mol*s)'), n=3.94804, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-5R!H->C + label = "Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_N-3CClFH->C", + kinetics = ArrheniusBM(A=(29364.5,'m^3/(mol*s)'), n=0.785655, w0=(360,'kJ/mol'), E0=(106.363,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_N-3CClFH->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_N-3CClFH->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_N-3CClFH->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_Ext-3O-R_N-4R!H->C_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-5R!H=1BrBrCCClClFFHHIINNPPSSSiSi_N-5R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_1BrCClFHINPSSi->F_N-3CClFH->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 123, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C_Ext-1BrCClFHINPSSi-R", - kinetics = ArrheniusBM(A=(8894.88,'m^3/(mol*s)'), n=1.40589, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C_Ext-1BrCClFHINPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C_Ext-1BrCClFHINPSSi-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F", + kinetics = ArrheniusBM(A=(2.5022e+07,'m^3/(mol*s)'), n=-0.0531442, w0=(487.825,'kJ/mol'), E0=(201.884,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4312427228625443, var=9.19311933800675, Tref=1000.0, N=94, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F',), comment="""BM rule fitted to 94 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F + Total Standard Deviation in ln(k): 7.161912702258527"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C_Ext-1BrCClFHINPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 94 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F +Total Standard Deviation in ln(k): 7.161912702258527""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_Ext-1BrCClFHINPSSi-R_4R!H->C_Ext-1BrCClFHINPSSi-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 94 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F +Total Standard Deviation in ln(k): 7.161912702258527 """, ) entry( index = 124, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_4CO->C", - kinetics = ArrheniusBM(A=(0.00184567,'m^3/(mol*s)'), n=2.97286, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_4CO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H", + kinetics = ArrheniusBM(A=(0.0044804,'m^3/(mol*s)'), n=3.02314, w0=(516.626,'kJ/mol'), E0=(162.419,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.47550648464061257, var=3.567916297707655, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H',), comment="""BM rule fitted to 14 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H + Total Standard Deviation in ln(k): 4.981469717488048"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_4CO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 14 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H +Total Standard Deviation in ln(k): 4.981469717488048""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_4CO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 14 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H +Total Standard Deviation in ln(k): 4.981469717488048 """, ) entry( index = 125, - label = "Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_N-4CO->C", - kinetics = ArrheniusBM(A=(0.00678858,'m^3/(mol*s)'), n=3.1372, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_N-4CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_N-4CO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C", + kinetics = ArrheniusBM(A=(7.8397e-14,'m^3/(mol*s)'), n=6.12719, w0=(525,'kJ/mol'), E0=(138.588,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.28395474012164, var=1.9066537301217197, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C',), comment="""BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C + Total Standard Deviation in ln(k): 3.4816250479638544"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_N-4CO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C +Total Standard Deviation in ln(k): 3.4816250479638544""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_3R->O_1BrCClFHINPSSi-u0_Ext-1BrCClFHINPSSi-R_N-Sp-4R!H#1BrBrBrCCCClClClFFFHHHIIINNNPPPSSSSiSiSi_N-Sp-4R!H=1BrBrCCClClFFHHIINNPPSSSiSi_3O-u1_N-4R!H->Cl_N-4CO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C +Total Standard Deviation in ln(k): 3.4816250479638544 """, ) entry( index = 126, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.03799e-10,'m^3/(mol*s)'), n=5.06486, w0=(525000,'J/mol'), E0=(152351,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02953432147731484, var=1.599096206532734, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R - Total Standard Deviation in ln(k): 2.609302113527011"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.80295e-14,'m^3/(mol*s)'), n=6.3091, w0=(525,'kJ/mol'), E0=(137.685,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.29701287278626737, var=1.8719290494107745, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R + Total Standard Deviation in ln(k): 3.489111122606987"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R -Total Standard Deviation in ln(k): 2.609302113527011""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.489111122606987""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R -Total Standard Deviation in ln(k): 2.609302113527011 +BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.489111122606987 """, ) entry( index = 127, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.032e-26,'m^3/(mol*s)'), n=9.90288, w0=(525000,'J/mol'), E0=(116562,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.058695930783885734, var=7.496794293032538, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R - Total Standard Deviation in ln(k): 5.636496876150599"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F", + kinetics = ArrheniusBM(A=(3.44515e-16,'m^3/(mol*s)'), n=6.79443, w0=(525,'kJ/mol'), E0=(136.427,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.33078718504795296, var=1.1759447643732297, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F + Total Standard Deviation in ln(k): 3.0050780835384026"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R -Total Standard Deviation in ln(k): 5.636496876150599""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F +Total Standard Deviation in ln(k): 3.0050780835384026""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R -Total Standard Deviation in ln(k): 5.636496876150599 +BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F +Total Standard Deviation in ln(k): 3.0050780835384026 """, ) entry( index = 128, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_4BrCClINOPSSi->C", - kinetics = ArrheniusBM(A=(5.18265e-09,'m^3/(mol*s)'), n=4.74784, w0=(525000,'J/mol'), E0=(139116,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_4BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_4BrCClINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R", + kinetics = ArrheniusBM(A=(8.5754e-12,'m^3/(mol*s)'), n=5.55841, w0=(525,'kJ/mol'), E0=(151.399,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.38425510653032846, var=1.5849298399090912, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R + Total Standard Deviation in ln(k): 3.4893062034846456"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_4BrCClINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R +Total Standard Deviation in ln(k): 3.4893062034846456""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_4BrCClINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R +Total Standard Deviation in ln(k): 3.4893062034846456 """, ) entry( index = 129, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C", - kinetics = ArrheniusBM(A=(4.11263e-11,'m^3/(mol*s)'), n=5.27164, w0=(525000,'J/mol'), E0=(135560,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.003543011947269653, var=3.6447746491027115, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C - Total Standard Deviation in ln(k): 3.836200496674773"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F", + kinetics = ArrheniusBM(A=(7.37356e-13,'m^3/(mol*s)'), n=5.82445, w0=(525,'kJ/mol'), E0=(150.78,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.40149963774568104, var=0.7309134066492422, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F + Total Standard Deviation in ln(k): 2.722710718294716"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C -Total Standard Deviation in ln(k): 3.836200496674773""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F +Total Standard Deviation in ln(k): 2.722710718294716""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C -Total Standard Deviation in ln(k): 3.836200496674773 +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F +Total Standard Deviation in ln(k): 2.722710718294716 """, ) entry( index = 130, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F", - kinetics = ArrheniusBM(A=(2.28837e-06,'m^3/(mol*s)'), n=3.71838, w0=(485000,'J/mol'), E0=(180882,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.009951614314274956, var=2.914180673481344, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F',), comment="""BM rule fitted to 20 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F - Total Standard Deviation in ln(k): 3.4472815896341746"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R", + kinetics = ArrheniusBM(A=(7.13318e-13,'m^3/(mol*s)'), n=5.82954, w0=(525,'kJ/mol'), E0=(151.113,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4404447243854116, var=2.5404741377256483, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R + Total Standard Deviation in ln(k): 4.301965188712074"""), rank = 11, - shortDesc = """BM rule fitted to 20 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F -Total Standard Deviation in ln(k): 3.4472815896341746""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R +Total Standard Deviation in ln(k): 4.301965188712074""", longDesc = """ -BM rule fitted to 20 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F -Total Standard Deviation in ln(k): 3.4472815896341746 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R +Total Standard Deviation in ln(k): 4.301965188712074 """, ) entry( index = 131, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F", - kinetics = ArrheniusBM(A=(1.89321e-07,'m^3/(mol*s)'), n=3.94134, w0=(485000,'J/mol'), E0=(177883,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005531939291842832, var=4.524620467278421, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F',), comment="""BM rule fitted to 21 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F - Total Standard Deviation in ln(k): 4.278202456578295"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_6R!H->C", + kinetics = ArrheniusBM(A=(1.77578e-14,'m^3/(mol*s)'), n=6.28933, w0=(525,'kJ/mol'), E0=(141.992,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 21 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F -Total Standard Deviation in ln(k): 4.278202456578295""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 21 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F -Total Standard Deviation in ln(k): 4.278202456578295 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 132, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_Ext-3C-R", - kinetics = ArrheniusBM(A=(2.70352e-09,'m^3/(mol*s)'), n=4.77004, w0=(485000,'J/mol'), E0=(144580,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_Ext-3C-R + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(5.8332e-12,'m^3/(mol*s)'), n=5.5678, w0=(525,'kJ/mol'), E0=(158.471,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_Ext-3C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_Ext-3C-R +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 133, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1", - kinetics = ArrheniusBM(A=(5.72946e-07,'m^3/(mol*s)'), n=4.15811, w0=(485000,'J/mol'), E0=(181329,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4174748882469086, var=0.35420717895735976, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1 - Total Standard Deviation in ln(k): 2.2420561196158086"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F", + kinetics = ArrheniusBM(A=(2.61477e-11,'m^3/(mol*s)'), n=5.47859, w0=(525,'kJ/mol'), E0=(149.555,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3278872133664951, var=4.442464096628965, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F + Total Standard Deviation in ln(k): 5.049248162379514"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1 -Total Standard Deviation in ln(k): 2.2420561196158086""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F +Total Standard Deviation in ln(k): 5.049248162379514""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1 -Total Standard Deviation in ln(k): 2.2420561196158086 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F +Total Standard Deviation in ln(k): 5.049248162379514 """, ) entry( index = 134, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_N-3C-u1", - kinetics = ArrheniusBM(A=(2.30271e-08,'m^3/(mol*s)'), n=4.64603, w0=(485000,'J/mol'), E0=(171336,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_N-3C-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_N-3C-u1 + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(1.84865e-10,'m^3/(mol*s)'), n=5.13872, w0=(525,'kJ/mol'), E0=(139.929,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_N-3C-u1 + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_N-3C-u1 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 135, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C", - kinetics = ArrheniusBM(A=(4.76209e-06,'m^3/(mol*s)'), n=3.70949, w0=(485000,'J/mol'), E0=(182151,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.4311660554943038e-05, var=0.02687277046242829, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C - Total Standard Deviation in ln(k): 0.3286956277292756"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(2.97102e-12,'m^3/(mol*s)'), n=5.8457, w0=(525,'kJ/mol'), E0=(158.924,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C -Total Standard Deviation in ln(k): 0.3286956277292756""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C -Total Standard Deviation in ln(k): 0.3286956277292756 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 136, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C", - kinetics = ArrheniusBM(A=(1.26737e-07,'m^3/(mol*s)'), n=4.01647, w0=(485000,'J/mol'), E0=(177340,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.01581125478643037, var=4.890967654767977, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C - Total Standard Deviation in ln(k): 4.473305090954158"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F", + kinetics = ArrheniusBM(A=(1.57538e-15,'m^3/(mol*s)'), n=6.62238, w0=(525,'kJ/mol'), E0=(130.61,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.15717456069730484, var=3.156661768269706, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F + Total Standard Deviation in ln(k): 3.956723135681184"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C -Total Standard Deviation in ln(k): 4.473305090954158""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F +Total Standard Deviation in ln(k): 3.956723135681184""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C -Total Standard Deviation in ln(k): 4.473305090954158 +BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F +Total Standard Deviation in ln(k): 3.956723135681184 """, ) entry( index = 137, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl", - kinetics = ArrheniusBM(A=(4.11578e-17,'m^3/(mol*s)'), n=6.40252, w0=(525000,'J/mol'), E0=(145244,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.007228633777387501, var=0.002141994196647775, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl - Total Standard Deviation in ln(k): 0.11094491010866375"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R", + kinetics = ArrheniusBM(A=(4.82674e-21,'m^3/(mol*s)'), n=8.25103, w0=(525,'kJ/mol'), E0=(127.8,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.29068457930038594, var=7.2562105243480435, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R + Total Standard Deviation in ln(k): 6.130589154503507"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl -Total Standard Deviation in ln(k): 0.11094491010866375""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R +Total Standard Deviation in ln(k): 6.130589154503507""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl -Total Standard Deviation in ln(k): 0.11094491010866375 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R +Total Standard Deviation in ln(k): 6.130589154503507 """, ) entry( index = 138, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(3.37419e-15,'m^3/(mol*s)'), n=5.93932, w0=(525000,'J/mol'), E0=(144641,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07527814724672165, var=5.875320500638806, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl - Total Standard Deviation in ln(k): 5.048430540269719"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(7.71142e-12,'m^3/(mol*s)'), n=5.47558, w0=(525,'kJ/mol'), E0=(152.666,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 5.048430540269719""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl -Total Standard Deviation in ln(k): 5.048430540269719 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 139, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_4R!H->O", - kinetics = ArrheniusBM(A=(13.7245,'m^3/(mol*s)'), n=2.18372, w0=(320000,'J/mol'), E0=(32000,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_4R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_4R!H->O + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_4BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(5.18265e-09,'m^3/(mol*s)'), n=4.74784, w0=(525,'kJ/mol'), E0=(136.145,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_4BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_4BrCClINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_4R!H->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_4BrCClINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_4R!H->O +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_4BrCClINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 140, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->O", - kinetics = ArrheniusBM(A=(1.01241e+11,'m^3/(mol*s)'), n=-0.712343, w0=(320000,'J/mol'), E0=(32000,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(2.10446e-11,'m^3/(mol*s)'), n=5.39503, w0=(525,'kJ/mol'), E0=(135.401,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.14489781095656265, var=4.445591054253819, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C + Total Standard Deviation in ln(k): 4.5909626221479565"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C +Total Standard Deviation in ln(k): 4.5909626221479565""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C +Total Standard Deviation in ln(k): 4.5909626221479565 """, ) entry( index = 141, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R", - kinetics = ArrheniusBM(A=(7.78646e-05,'m^3/(mol*s)'), n=3.27081, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_4ClO->O", + kinetics = ArrheniusBM(A=(3.31829e-08,'m^3/(mol*s)'), n=4.48236, w0=(525,'kJ/mol'), E0=(137.589,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_4ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_4ClO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_4ClO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-4BrCFINOPSSi-R +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_4ClO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 142, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R", - kinetics = ArrheniusBM(A=(7.04161e-10,'m^3/(mol*s)'), n=4.36588, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.950409384805848, var=6.080236123109848, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R - Total Standard Deviation in ln(k): 14.868954500301331"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_N-4ClO->O", + kinetics = ArrheniusBM(A=(3.57367e-11,'m^3/(mol*s)'), n=5.32561, w0=(525,'kJ/mol'), E0=(142.009,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_N-4ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_N-4ClO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R -Total Standard Deviation in ln(k): 14.868954500301331""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_N-4ClO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R -Total Standard Deviation in ln(k): 14.868954500301331 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_N-4ClO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 143, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R", - kinetics = ArrheniusBM(A=(5.0828e-05,'m^3/(mol*s)'), n=3.32034, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.017170782830203898, var=14.207106436828447, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R - Total Standard Deviation in ln(k): 7.599453362713257"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_N-1CClH->C", + kinetics = ArrheniusBM(A=(650.29,'m^3/(mol*s)'), n=1.25799, w0=(407.77,'kJ/mol'), E0=(120.952,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_N-1CClH->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_N-1CClH->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R -Total Standard Deviation in ln(k): 7.599453362713257""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_N-1CClH->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R -Total Standard Deviation in ln(k): 7.599453362713257 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_N-1CClH->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 144, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C", - kinetics = ArrheniusBM(A=(3.15929e-11,'m^3/(mol*s)'), n=4.93493, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.8547403917677726, var=2.197966462010349, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C - Total Standard Deviation in ln(k): 5.119716998969156"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H", + kinetics = ArrheniusBM(A=(6.11389e+08,'m^3/(mol*s)'), n=-0.526977, w0=(482.785,'kJ/mol'), E0=(209.284,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3644918852903685, var=7.208857264701281, Tref=1000.0, N=80, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H',), comment="""BM rule fitted to 80 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H + Total Standard Deviation in ln(k): 6.298385154664527"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 5.119716998969156""", + shortDesc = """BM rule fitted to 80 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H +Total Standard Deviation in ln(k): 6.298385154664527""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 5.119716998969156 +BM rule fitted to 80 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H +Total Standard Deviation in ln(k): 6.298385154664527 """, ) entry( index = 145, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C", - kinetics = ArrheniusBM(A=(1.80369e-10,'m^3/(mol*s)'), n=4.98214, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.9466536655698956, var=0.012602250003397883, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C - Total Standard Deviation in ln(k): 5.116140657493307"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C", + kinetics = ArrheniusBM(A=(7.8745e-10,'m^3/(mol*s)'), n=4.591, w0=(491.933,'kJ/mol'), E0=(167.976,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08601141620493298, var=3.4900807239713676, Tref=1000.0, N=75, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C',), comment="""BM rule fitted to 75 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C + Total Standard Deviation in ln(k): 3.961306591574779"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 5.116140657493307""", + shortDesc = """BM rule fitted to 75 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C +Total Standard Deviation in ln(k): 3.961306591574779""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C -Total Standard Deviation in ln(k): 5.116140657493307 +BM rule fitted to 75 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C +Total Standard Deviation in ln(k): 3.961306591574779 """, ) entry( index = 146, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0_Ext-3C-R", - kinetics = ArrheniusBM(A=(3.99453,'m^3/(mol*s)'), n=1.8271, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C", + kinetics = ArrheniusBM(A=(7.08135e-07,'m^3/(mol*s)'), n=3.83849, w0=(485,'kJ/mol'), E0=(179.209,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.011511552798783818, var=3.1739026006255564, Tref=1000.0, N=62, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C',), comment="""BM rule fitted to 62 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C + Total Standard Deviation in ln(k): 3.6004492606027743"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 62 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C +Total Standard Deviation in ln(k): 3.6004492606027743""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_N-1O-u0_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 62 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C +Total Standard Deviation in ln(k): 3.6004492606027743 """, ) entry( index = 147, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F", - kinetics = ArrheniusBM(A=(5.79418e-12,'m^3/(mol*s)'), n=5.47211, w0=(525000,'J/mol'), E0=(150876,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.017372276833230713, var=0.7174068164312726, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F - Total Standard Deviation in ln(k): 1.7416569632110341"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.09151e-06,'m^3/(mol*s)'), n=3.78211, w0=(485,'kJ/mol'), E0=(179.602,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.04733750435694979, var=3.3257799001554456, Tref=1000.0, N=45, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R',), comment="""BM rule fitted to 45 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R + Total Standard Deviation in ln(k): 3.7749178662136282"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F -Total Standard Deviation in ln(k): 1.7416569632110341""", + shortDesc = """BM rule fitted to 45 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.7749178662136282""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F -Total Standard Deviation in ln(k): 1.7416569632110341 +BM rule fitted to 45 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.7749178662136282 """, ) entry( index = 148, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F", - kinetics = ArrheniusBM(A=(1.85782e-10,'m^3/(mol*s)'), n=5.15141, w0=(525000,'J/mol'), E0=(149713,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0009402769607573503, var=4.4048988860125755, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F - Total Standard Deviation in ln(k): 4.2098706100473375"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F", + kinetics = ArrheniusBM(A=(2.32302e-06,'m^3/(mol*s)'), n=3.72385, w0=(485,'kJ/mol'), E0=(180.748,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.04905979321646195, var=2.997139173150066, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F',), comment="""BM rule fitted to 20 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F + Total Standard Deviation in ln(k): 3.5939128173609123"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F -Total Standard Deviation in ln(k): 4.2098706100473375""", + shortDesc = """BM rule fitted to 20 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F +Total Standard Deviation in ln(k): 3.5939128173609123""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F -Total Standard Deviation in ln(k): 4.2098706100473375 +BM rule fitted to 20 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F +Total Standard Deviation in ln(k): 3.5939128173609123 """, ) entry( index = 149, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(7.71142e-12,'m^3/(mol*s)'), n=5.47558, w0=(525000,'J/mol'), E0=(155904,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R", + kinetics = ArrheniusBM(A=(4.049e-05,'m^3/(mol*s)'), n=3.37873, w0=(485,'kJ/mol'), E0=(186.744,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1632959862444138, var=4.208289948893707, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R + Total Standard Deviation in ln(k): 4.522828409049108"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R +Total Standard Deviation in ln(k): 4.522828409049108""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R +Total Standard Deviation in ln(k): 4.522828409049108 """, ) entry( index = 150, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_4ClO->O", - kinetics = ArrheniusBM(A=(3.31829e-08,'m^3/(mol*s)'), n=4.48236, w0=(525000,'J/mol'), E0=(140114,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_4ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_4ClO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F", + kinetics = ArrheniusBM(A=(0.000180745,'m^3/(mol*s)'), n=3.23649, w0=(485,'kJ/mol'), E0=(192.71,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1486101245977482, var=5.79532703475617, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F + Total Standard Deviation in ln(k): 5.19948835187987"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_4ClO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F +Total Standard Deviation in ln(k): 5.19948835187987""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_4ClO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 9 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F +Total Standard Deviation in ln(k): 5.19948835187987 """, ) entry( index = 151, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_N-4ClO->O", - kinetics = ArrheniusBM(A=(3.57367e-11,'m^3/(mol*s)'), n=5.32561, w0=(525000,'J/mol'), E0=(143057,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_N-4ClO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_N-4ClO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R", + kinetics = ArrheniusBM(A=(0.000156719,'m^3/(mol*s)'), n=3.21667, w0=(485,'kJ/mol'), E0=(196.016,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11105277292476928, var=5.28995906903933, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R + Total Standard Deviation in ln(k): 4.889899907419436"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_N-4ClO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R +Total Standard Deviation in ln(k): 4.889899907419436""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F_N-4BrCClINOPSSi->C_N-4ClO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R +Total Standard Deviation in ln(k): 4.889899907419436 """, ) entry( index = 152, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.79479e-05,'m^3/(mol*s)'), n=3.46149, w0=(485000,'J/mol'), E0=(186065,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01788238434162192, var=4.127268586292572, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R - Total Standard Deviation in ln(k): 4.117686269154602"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.63605e-05,'m^3/(mol*s)'), n=3.51795, w0=(485,'kJ/mol'), E0=(196.951,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03982899793124997, var=6.097339520228167, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R + Total Standard Deviation in ln(k): 5.050323386845739"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R -Total Standard Deviation in ln(k): 4.117686269154602""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 5.050323386845739""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R -Total Standard Deviation in ln(k): 4.117686269154602 +BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 5.050323386845739 """, ) entry( index = 153, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R", - kinetics = ArrheniusBM(A=(2.06255e-07,'m^3/(mol*s)'), n=3.98773, w0=(485000,'J/mol'), E0=(174037,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005325835264088771, var=1.1696573866661102, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R - Total Standard Deviation in ln(k): 2.1815165109235406"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C", + kinetics = ArrheniusBM(A=(7.86898e-05,'m^3/(mol*s)'), n=3.34466, w0=(485,'kJ/mol'), E0=(197.61,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06673470836921505, var=11.904184412522445, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C + Total Standard Deviation in ln(k): 7.084500537783163"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R -Total Standard Deviation in ln(k): 2.1815165109235406""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C +Total Standard Deviation in ln(k): 7.084500537783163""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R -Total Standard Deviation in ln(k): 2.1815165109235406 +BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C +Total Standard Deviation in ln(k): 7.084500537783163 """, ) entry( index = 154, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C", - kinetics = ArrheniusBM(A=(1.307e-06,'m^3/(mol*s)'), n=3.72496, w0=(485000,'J/mol'), E0=(188161,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.016913861791866998, var=14.024226402142295, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C - Total Standard Deviation in ln(k): 7.550016253362189"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_6R!H->C", + kinetics = ArrheniusBM(A=(0.000351338,'m^3/(mol*s)'), n=2.76265, w0=(485,'kJ/mol'), E0=(194.788,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C -Total Standard Deviation in ln(k): 7.550016253362189""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C -Total Standard Deviation in ln(k): 7.550016253362189 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 155, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C", - kinetics = ArrheniusBM(A=(6.47935e-08,'m^3/(mol*s)'), n=4.0565, w0=(485000,'J/mol'), E0=(170840,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.5097861724833356e-05, var=0.07364380905733384, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C',), comment="""BM rule fitted to 14 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C - Total Standard Deviation in ln(k): 0.5440958934632569"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C", + kinetics = ArrheniusBM(A=(2.33999e-05,'m^3/(mol*s)'), n=3.62751, w0=(485,'kJ/mol'), E0=(197.785,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.040626692649055364, var=15.212306789176688, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C + Total Standard Deviation in ln(k): 7.921136781334383"""), rank = 11, - shortDesc = """BM rule fitted to 14 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C -Total Standard Deviation in ln(k): 0.5440958934632569""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C +Total Standard Deviation in ln(k): 7.921136781334383""", longDesc = """ -BM rule fitted to 14 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C -Total Standard Deviation in ln(k): 0.5440958934632569 +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C +Total Standard Deviation in ln(k): 7.921136781334383 """, ) entry( index = 156, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_Sp-4O-3C", - kinetics = ArrheniusBM(A=(5.08817e-08,'m^3/(mol*s)'), n=4.28857, w0=(485000,'J/mol'), E0=(172152,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_Sp-4O-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_Sp-4O-3C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(4.18684e-06,'m^3/(mol*s)'), n=3.66559, w0=(485,'kJ/mol'), E0=(196.92,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.028985101400090005, var=10.922236305026159, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R + Total Standard Deviation in ln(k): 6.6982371125215385"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_Sp-4O-3C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R +Total Standard Deviation in ln(k): 6.6982371125215385""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_Sp-4O-3C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R +Total Standard Deviation in ln(k): 6.6982371125215385 """, ) entry( index = 157, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_N-Sp-4O-3C", - kinetics = ArrheniusBM(A=(3.80839e-08,'m^3/(mol*s)'), n=4.48675, w0=(485000,'J/mol'), E0=(177640,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_N-Sp-4O-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_N-Sp-4O-3C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_10R!H->C", + kinetics = ArrheniusBM(A=(2.85326e-05,'m^3/(mol*s)'), n=3.50515, w0=(485,'kJ/mol'), E0=(193.528,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_10R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_10R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_N-Sp-4O-3C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_10R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_N-Sp-4O-3C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_10R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 158, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_Ext-3C-R", - kinetics = ArrheniusBM(A=(4.75844e-07,'m^3/(mol*s)'), n=3.95233, w0=(485000,'J/mol'), E0=(177409,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_Ext-3C-R + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_N-10R!H->C", + kinetics = ArrheniusBM(A=(6.10895e-08,'m^3/(mol*s)'), n=4.11325, w0=(485,'kJ/mol'), E0=(197.825,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_N-10R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_N-10R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_Ext-3C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_N-10R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_Ext-3C-R +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_N-10R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 159, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C", - kinetics = ArrheniusBM(A=(3.95048e-07,'m^3/(mol*s)'), n=3.95952, w0=(485000,'J/mol'), E0=(174094,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0012331215500945563, var=1.46495177207565, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C - Total Standard Deviation in ln(k): 2.4295332468811854"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(6.50787e-07,'m^3/(mol*s)'), n=3.87488, w0=(485,'kJ/mol'), E0=(195.546,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.01936367091005961, var=0.6678765089259362, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C + Total Standard Deviation in ln(k): 1.6869963587925076"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C -Total Standard Deviation in ln(k): 2.4295332468811854""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C +Total Standard Deviation in ln(k): 1.6869963587925076""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C -Total Standard Deviation in ln(k): 2.4295332468811854 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C +Total Standard Deviation in ln(k): 1.6869963587925076 """, ) entry( index = 160, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C", - kinetics = ArrheniusBM(A=(1.32244e-07,'m^3/(mol*s)'), n=4.01041, w0=(485000,'J/mol'), E0=(177408,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.019120301368771762, var=4.970388216955861, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C - Total Standard Deviation in ln(k): 4.517471011389043"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_8R!H->C", + kinetics = ArrheniusBM(A=(3.8501e-07,'m^3/(mol*s)'), n=3.92844, w0=(485,'kJ/mol'), E0=(192.322,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C -Total Standard Deviation in ln(k): 4.517471011389043""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C -Total Standard Deviation in ln(k): 4.517471011389043 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 161, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl_Ext-3C-R", - kinetics = ArrheniusBM(A=(1.15712e-16,'m^3/(mol*s)'), n=6.26519, w0=(525000,'J/mol'), E0=(145764,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl_Ext-3C-R + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(6.83125e-07,'m^3/(mol*s)'), n=3.8806, w0=(485,'kJ/mol'), E0=(198.247,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl_Ext-3C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl_Ext-3C-R +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 162, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R", - kinetics = ArrheniusBM(A=(1.78036e-15,'m^3/(mol*s)'), n=6.01647, w0=(525000,'J/mol'), E0=(153131,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05032725295447305, var=5.180874850450325, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R - Total Standard Deviation in ln(k): 4.689535189077755"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.78672e-06,'m^3/(mol*s)'), n=3.80669, w0=(485,'kJ/mol'), E0=(175.743,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 4.689535189077755""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R -Total Standard Deviation in ln(k): 4.689535189077755 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 163, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(6.65071e-12,'m^3/(mol*s)'), n=5.01807, w0=(525000,'J/mol'), E0=(133788,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F", + kinetics = ArrheniusBM(A=(1.72454e-06,'m^3/(mol*s)'), n=3.63971, w0=(485,'kJ/mol'), E0=(170.362,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.22238140263848516, var=1.0764774624303912, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F + Total Standard Deviation in ln(k): 2.638728685460188"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F +Total Standard Deviation in ln(k): 2.638728685460188""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F +Total Standard Deviation in ln(k): 2.638728685460188 """, ) entry( index = 164, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(1.63846e-26,'m^3/(mol*s)'), n=9.24693, w0=(525000,'J/mol'), E0=(106972,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.10604700487427444, var=6.921556171178569, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 5.540677314791053"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R", + kinetics = ArrheniusBM(A=(1.40731e-06,'m^3/(mol*s)'), n=3.65347, w0=(485,'kJ/mol'), E0=(172.64,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24620865212369916, var=0.021674503971195642, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R + Total Standard Deviation in ln(k): 0.9137570824578515"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 5.540677314791053""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R +Total Standard Deviation in ln(k): 0.9137570824578515""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 5.540677314791053 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R +Total Standard Deviation in ln(k): 0.9137570824578515 """, ) entry( index = 165, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_6R!H->C", - kinetics = ArrheniusBM(A=(3.20903e-06,'m^3/(mol*s)'), n=3.28294, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_6R!H->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_6R!H->C", + kinetics = ArrheniusBM(A=(5.66169e-06,'m^3/(mol*s)'), n=3.44838, w0=(485,'kJ/mol'), E0=(172.708,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_6R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 166, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(8.73382e-05,'m^3/(mol*s)'), n=3.25083, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-6R!H->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(3.50479e-07,'m^3/(mol*s)'), n=3.85832, w0=(485,'kJ/mol'), E0=(172.575,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_Ext-4BrCFINOPSSi-R_Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-6R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 167, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.000166381,'m^3/(mol*s)'), n=3.31384, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.07551e-08,'m^3/(mol*s)'), n=4.26628, w0=(485,'kJ/mol'), E0=(171.742,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.15775208188314488, var=1.3842966789088298, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R + Total Standard Deviation in ln(k): 2.755055882272256"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R +Total Standard Deviation in ln(k): 2.755055882272256""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R +Total Standard Deviation in ln(k): 2.755055882272256 """, ) entry( index = 168, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C", - kinetics = ArrheniusBM(A=(1.34911e-13,'m^3/(mol*s)'), n=5.81796, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.464946332269444, var=0.07527431322931927, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C - Total Standard Deviation in ln(k): 6.743354910350834"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.31033e-08,'m^3/(mol*s)'), n=4.27966, w0=(485,'kJ/mol'), E0=(169.265,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1915051705106356, var=1.4977726943073988, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C + Total Standard Deviation in ln(k): 2.9346342044127023"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C -Total Standard Deviation in ln(k): 6.743354910350834""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C +Total Standard Deviation in ln(k): 2.9346342044127023""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C -Total Standard Deviation in ln(k): 6.743354910350834 +BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C +Total Standard Deviation in ln(k): 2.9346342044127023 """, ) entry( index = 169, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C", - kinetics = ArrheniusBM(A=(2.39636e-06,'m^3/(mol*s)'), n=3.56772, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.645611790368113, var=5.451035485260281, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C - Total Standard Deviation in ln(k): 11.327811548561014"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.03919e-08,'m^3/(mol*s)'), n=4.24976, w0=(485,'kJ/mol'), E0=(171.682,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.24602295488741688, var=2.944075674791113, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R + Total Standard Deviation in ln(k): 4.05793451844353"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C -Total Standard Deviation in ln(k): 11.327811548561014""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R +Total Standard Deviation in ln(k): 4.05793451844353""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C -Total Standard Deviation in ln(k): 11.327811548561014 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R +Total Standard Deviation in ln(k): 4.05793451844353 """, ) entry( index = 170, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(3.25904e-11,'m^3/(mol*s)'), n=4.92926, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.370951319807854, var=3.072186093927471, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 11.983556954661235"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_7R!H->C", + kinetics = ArrheniusBM(A=(1.31087e-08,'m^3/(mol*s)'), n=4.12499, w0=(485,'kJ/mol'), E0=(171.629,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.983556954661235""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.983556954661235 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 171, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(5.82554e-05,'m^3/(mol*s)'), n=3.41553, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(8.44929e-09,'m^3/(mol*s)'), n=4.37139, w0=(485,'kJ/mol'), E0=(171.762,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_N-4BrCFINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 172, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_5R!H->C", - kinetics = ArrheniusBM(A=(2.82278e-05,'m^3/(mol*s)'), n=3.44719, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R", + kinetics = ArrheniusBM(A=(5.31049e-09,'m^3/(mol*s)'), n=4.37935, w0=(485,'kJ/mol'), E0=(166.288,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.16669961265337538, var=3.640119552359861, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R + Total Standard Deviation in ln(k): 4.243696815739693"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R +Total Standard Deviation in ln(k): 4.243696815739693""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R +Total Standard Deviation in ln(k): 4.243696815739693 """, ) entry( index = 173, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(0.000493877,'m^3/(mol*s)'), n=3.13091, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-5R!H->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_6R!H->C", + kinetics = ArrheniusBM(A=(1.3066e-08,'m^3/(mol*s)'), n=4.32862, w0=(485,'kJ/mol'), E0=(165.188,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_N-Sp-4BrCFINOPSSi-3C_Ext-1O-R_N-5R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 174, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R", - kinetics = ArrheniusBM(A=(6.15669e-12,'m^3/(mol*s)'), n=5.45839, w0=(525000,'J/mol'), E0=(151215,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006544387034775606, var=2.395818038985693, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R - Total Standard Deviation in ln(k): 3.1194583958142026"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(3.13797e-09,'m^3/(mol*s)'), n=4.38351, w0=(485,'kJ/mol'), E0=(167.79,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R -Total Standard Deviation in ln(k): 3.1194583958142026""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R -Total Standard Deviation in ln(k): 3.1194583958142026 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 175, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->C", - kinetics = ArrheniusBM(A=(1.84865e-10,'m^3/(mol*s)'), n=5.13872, w0=(525000,'J/mol'), E0=(142746,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(7.13496e-08,'m^3/(mol*s)'), n=4.22227, w0=(485,'kJ/mol'), E0=(178.019,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.07298052488180977, var=9.144254022620858, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C + Total Standard Deviation in ln(k): 6.245580299987413"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C +Total Standard Deviation in ln(k): 6.245580299987413""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_5BrCClINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C +Total Standard Deviation in ln(k): 6.245580299987413 """, ) entry( index = 176, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->C", - kinetics = ArrheniusBM(A=(2.97103e-12,'m^3/(mol*s)'), n=5.8457, w0=(525000,'J/mol'), E0=(161627,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_Sp-5BrClFINOPSSi-3C", + kinetics = ArrheniusBM(A=(2.5954e-07,'m^3/(mol*s)'), n=4.05671, w0=(485,'kJ/mol'), E0=(170.29,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_Sp-5BrClFINOPSSi-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_Sp-5BrClFINOPSSi-3C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_Sp-5BrClFINOPSSi-3C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_N-5BrCClINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_Sp-5BrClFINOPSSi-3C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 177, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F", - kinetics = ArrheniusBM(A=(0.000246241,'m^3/(mol*s)'), n=3.17463, w0=(485000,'J/mol'), E0=(192749,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.029755635180759205, var=5.724413885025939, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F - Total Standard Deviation in ln(k): 4.871241408417649"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_N-Sp-5BrClFINOPSSi-3C", + kinetics = ArrheniusBM(A=(1.87843e-08,'m^3/(mol*s)'), n=4.39321, w0=(485,'kJ/mol'), E0=(185.702,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_N-Sp-5BrClFINOPSSi-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_N-Sp-5BrClFINOPSSi-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F -Total Standard Deviation in ln(k): 4.871241408417649""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_N-Sp-5BrClFINOPSSi-3C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F -Total Standard Deviation in ln(k): 4.871241408417649 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_N-Sp-5BrClFINOPSSi-3C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 178, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F", - kinetics = ArrheniusBM(A=(1.02012e-07,'m^3/(mol*s)'), n=3.97758, w0=(485000,'J/mol'), E0=(168494,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.001769693887978604, var=0.8762147839669387, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F - Total Standard Deviation in ln(k): 1.881005701586985"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F", + kinetics = ArrheniusBM(A=(2.84388e-07,'m^3/(mol*s)'), n=3.89027, w0=(485,'kJ/mol'), E0=(177.603,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.04435738946624992, var=4.643179823815411, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F',), comment="""BM rule fitted to 25 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F + Total Standard Deviation in ln(k): 4.431261679541101"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F -Total Standard Deviation in ln(k): 1.881005701586985""", + shortDesc = """BM rule fitted to 25 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F +Total Standard Deviation in ln(k): 4.431261679541101""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F -Total Standard Deviation in ln(k): 1.881005701586985 +BM rule fitted to 25 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F +Total Standard Deviation in ln(k): 4.431261679541101 """, ) entry( index = 179, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C", - kinetics = ArrheniusBM(A=(2.31087e-07,'m^3/(mol*s)'), n=3.93087, w0=(485000,'J/mol'), E0=(172008,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0062944775787386106, var=1.2541702991061976, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C - Total Standard Deviation in ln(k): 2.2609129719253898"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C", + kinetics = ArrheniusBM(A=(1.76414e-06,'m^3/(mol*s)'), n=3.68184, w0=(485,'kJ/mol'), E0=(188.339,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05661268792737516, var=13.859434444901384, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C + Total Standard Deviation in ln(k): 7.605523077989745"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C -Total Standard Deviation in ln(k): 2.2609129719253898""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C +Total Standard Deviation in ln(k): 7.605523077989745""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C -Total Standard Deviation in ln(k): 2.2609129719253898 +BM rule fitted to 8 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C +Total Standard Deviation in ln(k): 7.605523077989745 """, ) entry( index = 180, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(1.56386e-07,'m^3/(mol*s)'), n=4.12895, w0=(485000,'J/mol'), E0=(179108,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0002754387190914514, var=7.694659843179849, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C - Total Standard Deviation in ln(k): 5.561676784078894"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.31081e-05,'m^3/(mol*s)'), n=3.18069, w0=(485,'kJ/mol'), E0=(197.934,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04700888784542293, var=78.2636169341972, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R + Total Standard Deviation in ln(k): 17.853347758443853"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C -Total Standard Deviation in ln(k): 5.561676784078894""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R +Total Standard Deviation in ln(k): 17.853347758443853""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C -Total Standard Deviation in ln(k): 5.561676784078894 +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R +Total Standard Deviation in ln(k): 17.853347758443853 """, ) entry( index = 181, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.000290984,'m^3/(mol*s)'), n=2.90276, w0=(485000,'J/mol'), E0=(199541,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.010502957893935391, var=77.16445026583, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R - Total Standard Deviation in ln(k): 17.636643449221157"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.24758e-05,'m^3/(mol*s)'), n=3.18211, w0=(485,'kJ/mol'), E0=(197.96,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.061299415401619595, var=79.17944444000732, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R + Total Standard Deviation in ln(k): 17.992719151285804"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R -Total Standard Deviation in ln(k): 17.636643449221157""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 17.992719151285804""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R -Total Standard Deviation in ln(k): 17.636643449221157 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R +Total Standard Deviation in ln(k): 17.992719151285804 """, ) entry( index = 182, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R", - kinetics = ArrheniusBM(A=(3.45303e-08,'m^3/(mol*s)'), n=4.17306, w0=(485000,'J/mol'), E0=(182438,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.001635674110206193, var=7.761657678098837, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R - Total Standard Deviation in ln(k): 5.589251892874224"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_6R!H->C", + kinetics = ArrheniusBM(A=(1.95992e-06,'m^3/(mol*s)'), n=3.05765, w0=(485,'kJ/mol'), E0=(194.063,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R -Total Standard Deviation in ln(k): 5.589251892874224""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R -Total Standard Deviation in ln(k): 5.589251892874224 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 183, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C", - kinetics = ArrheniusBM(A=(5.7299e-06,'m^3/(mol*s)'), n=3.76087, w0=(485000,'J/mol'), E0=(183376,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(2.47232e-06,'m^3/(mol*s)'), n=3.97637, w0=(485,'kJ/mol'), E0=(196.08,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 184, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C", - kinetics = ArrheniusBM(A=(1.73532e-06,'m^3/(mol*s)'), n=4.00456, w0=(485000,'J/mol'), E0=(181794,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.4494e-08,'m^3/(mol*s)'), n=4.15875, w0=(485,'kJ/mol'), E0=(182.031,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.023073450138572035, var=8.00087552305103, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R + Total Standard Deviation in ln(k): 5.728530832154432"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R +Total Standard Deviation in ln(k): 5.728530832154432""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R +Total Standard Deviation in ln(k): 5.728530832154432 """, ) entry( index = 185, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0", - kinetics = ArrheniusBM(A=(6.41365e-08,'m^3/(mol*s)'), n=4.05781, w0=(485000,'J/mol'), E0=(170835,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00010679715559373652, var=0.06719412645563655, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 - Total Standard Deviation in ln(k): 0.5199323509570245"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_5R!H->C", + kinetics = ArrheniusBM(A=(2.2091e-08,'m^3/(mol*s)'), n=4.272, w0=(485,'kJ/mol'), E0=(176.848,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 -Total Standard Deviation in ln(k): 0.5199323509570245""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 -Total Standard Deviation in ln(k): 0.5199323509570245 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 186, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0", - kinetics = ArrheniusBM(A=(1.71756e-05,'m^3/(mol*s)'), n=3.34293, w0=(485000,'J/mol'), E0=(173252,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0007537587377139414, var=30.19947457312595, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0 - Total Standard Deviation in ln(k): 11.018724753100692"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.72335e-08,'m^3/(mol*s)'), n=4.18731, w0=(485,'kJ/mol'), E0=(185.981,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0 -Total Standard Deviation in ln(k): 11.018724753100692""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0 -Total Standard Deviation in ln(k): 11.018724753100692 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 187, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_Ext-3C-R", - kinetics = ArrheniusBM(A=(2.95993e-10,'m^3/(mol*s)'), n=4.92183, w0=(485000,'J/mol'), E0=(161867,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_Ext-3C-R + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(5.7299e-06,'m^3/(mol*s)'), n=3.76087, w0=(485,'kJ/mol'), E0=(182.454,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_Ext-3C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_Ext-3C-R +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 188, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1", - kinetics = ArrheniusBM(A=(4.05817e-07,'m^3/(mol*s)'), n=4.03215, w0=(485000,'J/mol'), E0=(177118,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.8637572374725925e-06, var=0.12014251932492087, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1 - Total Standard Deviation in ln(k): 0.6948775542874985"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(4.33733e-06,'m^3/(mol*s)'), n=3.8659, w0=(485,'kJ/mol'), E0=(180.651,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.137253727441554, var=10.35056389721595, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C + Total Standard Deviation in ln(k): 14.332239336682289"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1 -Total Standard Deviation in ln(k): 0.6948775542874985""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C +Total Standard Deviation in ln(k): 14.332239336682289""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1 -Total Standard Deviation in ln(k): 0.6948775542874985 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-4BrCClINOPSSi->C +Total Standard Deviation in ln(k): 14.332239336682289 """, ) entry( index = 189, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_N-3C-u1", - kinetics = ArrheniusBM(A=(2.34026e-06,'m^3/(mol*s)'), n=3.43997, w0=(485000,'J/mol'), E0=(169290,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_N-3C-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_N-3C-u1 - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C", + kinetics = ArrheniusBM(A=(1.04035e-07,'m^3/(mol*s)'), n=4.00212, w0=(485,'kJ/mol'), E0=(170.288,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.04105420917486808, var=0.11295434937841056, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C',), comment="""BM rule fitted to 17 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C + Total Standard Deviation in ln(k): 0.7769163128608106"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_N-3C-u1 -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 17 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C +Total Standard Deviation in ln(k): 0.7769163128608106""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_N-3C-u1 -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 17 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C +Total Standard Deviation in ln(k): 0.7769163128608106 """, ) entry( index = 190, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R", - kinetics = ArrheniusBM(A=(2.61204e-06,'m^3/(mol*s)'), n=3.58526, w0=(485000,'J/mol'), E0=(181607,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00022631833014578358, var=12.228514838609932, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R - Total Standard Deviation in ln(k): 7.010985558588161"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0", + kinetics = ArrheniusBM(A=(8.67688e-08,'m^3/(mol*s)'), n=4.02421, w0=(485,'kJ/mol'), E0=(170.157,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03622182472569564, var=0.05143841760517488, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 + Total Standard Deviation in ln(k): 0.5456843103614686"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R -Total Standard Deviation in ln(k): 7.010985558588161""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 +Total Standard Deviation in ln(k): 0.5456843103614686""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R -Total Standard Deviation in ln(k): 7.010985558588161 +BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 +Total Standard Deviation in ln(k): 0.5456843103614686 """, ) entry( index = 191, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(5.11064e-19,'m^3/(mol*s)'), n=6.86471, w0=(525000,'J/mol'), E0=(150428,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008250898789663395, var=0.5662447045455631, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R - Total Standard Deviation in ln(k): 1.529278668021001"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O", + kinetics = ArrheniusBM(A=(6.8754e-08,'m^3/(mol*s)'), n=4.03838, w0=(485,'kJ/mol'), E0=(170.077,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.07247391028697772, var=0.1901711691979883, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O + Total Standard Deviation in ln(k): 1.056332543236906"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 1.529278668021001""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O +Total Standard Deviation in ln(k): 1.056332543236906""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 1.529278668021001 +BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O +Total Standard Deviation in ln(k): 1.056332543236906 """, ) entry( index = 192, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(9.75057e-20,'m^3/(mol*s)'), n=7.42961, w0=(525000,'J/mol'), E0=(134864,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006993185198489049, var=0.758062961296386, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 1.7630297220257618"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R", + kinetics = ArrheniusBM(A=(6.72814e-08,'m^3/(mol*s)'), n=4.04013, w0=(485,'kJ/mol'), E0=(170.068,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.07804593232456486, var=0.16802021382168247, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R + Total Standard Deviation in ln(k): 1.0178416047695489"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 1.7630297220257618""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R +Total Standard Deviation in ln(k): 1.0178416047695489""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 1.7630297220257618 +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R +Total Standard Deviation in ln(k): 1.0178416047695489 """, ) entry( index = 193, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(7.53336e-17,'m^3/(mol*s)'), n=6.46816, w0=(525000,'J/mol'), E0=(155088,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.004092725769325478, var=3.458320173659418, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 3.7384007030001363"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(4.17031e-08,'m^3/(mol*s)'), n=4.09034, w0=(485,'kJ/mol'), E0=(169.935,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1431740055633906, var=0.4551542202767174, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 1.7122305761936274"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 3.7384007030001363""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.7122305761936274""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 3.7384007030001363 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 1.7122305761936274 """, ) entry( index = 194, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_4FO->O", - kinetics = ArrheniusBM(A=(7.08102e-11,'m^3/(mol*s)'), n=4.69071, w0=(525000,'J/mol'), E0=(135480,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_4FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_4FO->O + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_5R!H->C", + kinetics = ArrheniusBM(A=(4.11856e-08,'m^3/(mol*s)'), n=4.0381, w0=(485,'kJ/mol'), E0=(164.921,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_4FO->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_4FO->O +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 195, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_N-4FO->O", - kinetics = ArrheniusBM(A=(1.30715e-40,'m^3/(mol*s)'), n=13.3384, w0=(525000,'J/mol'), E0=(77110.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1307539537427937, var=13.730307761205584, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_N-4FO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_N-4FO->O - Total Standard Deviation in ln(k): 7.756959063756332"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(6.32707e-08,'m^3/(mol*s)'), n=4.09227, w0=(485,'kJ/mol'), E0=(175.4,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_N-4FO->O -Total Standard Deviation in ln(k): 7.756959063756332""", - longDesc = + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_N-4FO->O -Total Standard Deviation in ln(k): 7.756959063756332 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 196, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R", - kinetics = ArrheniusBM(A=(0.00346669,'m^3/(mol*s)'), n=2.70977, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.38922e-05,'m^3/(mol*s)'), n=3.5758, w0=(485,'kJ/mol'), E0=(168.898,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 197, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R", - kinetics = ArrheniusBM(A=(4.11983e-05,'m^3/(mol*s)'), n=3.20075, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O", + kinetics = ArrheniusBM(A=(1.00462e-07,'m^3/(mol*s)'), n=4.01706, w0=(485,'kJ/mol'), E0=(170.187,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.12077137997534841, var=0.021103551809622263, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O + Total Standard Deviation in ln(k): 0.5946747775024339"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O +Total Standard Deviation in ln(k): 0.5946747775024339""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Ext-3C-R_N-Sp-4BrBrCCFFIINNOOPPSSSiSi=3C_Ext-1O-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O +Total Standard Deviation in ln(k): 0.5946747775024339 """, ) entry( index = 198, - label = "Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C_Ext-1O-R", - kinetics = ArrheniusBM(A=(6.6276e-05,'m^3/(mol*s)'), n=3.32892, w0=(353500,'J/mol'), E0=(35350,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C_Ext-1O-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C_Ext-1O-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R", + kinetics = ArrheniusBM(A=(9.9562e-08,'m^3/(mol*s)'), n=4.0173, w0=(485,'kJ/mol'), E0=(170.185,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1175287176129335, var=0.006797896954272578, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R + Total Standard Deviation in ln(k): 0.4605874094370892"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C_Ext-1O-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R +Total Standard Deviation in ln(k): 0.4605874094370892""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R->O_N-3R->O_3CClFH->C_3C-u1_Ext-3C-R_N-4R!H->Cl_N-Sp-4BrBrBrCCCFFFIIINNNOOOPPPSSSSiSiSi#3C_1O-u0_Sp-4BrCFINOPSSi-3C_4BrCFINOPSSi->C_Ext-1O-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R +Total Standard Deviation in ln(k): 0.4605874094370892 """, ) entry( index = 199, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_6R!H->C", - kinetics = ArrheniusBM(A=(1.77578e-14,'m^3/(mol*s)'), n=6.28933, w0=(525000,'J/mol'), E0=(145887,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_6R!H->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_5R!H->O", + kinetics = ArrheniusBM(A=(9.11574e-08,'m^3/(mol*s)'), n=4.14961, w0=(485,'kJ/mol'), E0=(177.055,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_5R!H->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_5R!H->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_6R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 200, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(5.8332e-12,'m^3/(mol*s)'), n=5.5678, w0=(525000,'J/mol'), E0=(161841,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_N-6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O", + kinetics = ArrheniusBM(A=(1.02759e-07,'m^3/(mol*s)'), n=3.97293, w0=(485,'kJ/mol'), E0=(167.899,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.14235073745537866, var=0.007635410199344114, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O + Total Standard Deviation in ln(k): 0.5328405930575253"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O +Total Standard Deviation in ln(k): 0.5328405930575253""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O +Total Standard Deviation in ln(k): 0.5328405930575253 """, ) entry( index = 201, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R", - kinetics = ArrheniusBM(A=(0.000370491,'m^3/(mol*s)'), n=3.08702, w0=(485000,'J/mol'), E0=(196348,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02848650269683633, var=5.283655633344114, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R - Total Standard Deviation in ln(k): 4.679699024925543"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R", + kinetics = ArrheniusBM(A=(8.99897e-08,'m^3/(mol*s)'), n=3.97409, w0=(485,'kJ/mol'), E0=(167.101,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1485495104154731, var=0.0008946543607405933, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R + Total Standard Deviation in ln(k): 0.43320315238956003"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R -Total Standard Deviation in ln(k): 4.679699024925543""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 0.43320315238956003""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R -Total Standard Deviation in ln(k): 4.679699024925543 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 0.43320315238956003 """, ) entry( index = 202, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-3C-R", - kinetics = ArrheniusBM(A=(1.65855e-06,'m^3/(mol*s)'), n=3.87161, w0=(485000,'J/mol'), E0=(177448,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-3C-R + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_6R!H->C", + kinetics = ArrheniusBM(A=(7.80562e-08,'m^3/(mol*s)'), n=3.96948, w0=(485,'kJ/mol'), E0=(165.768,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-3C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-3C-R +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_6R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 203, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R", - kinetics = ArrheniusBM(A=(7.73317e-08,'m^3/(mol*s)'), n=3.99695, w0=(485000,'J/mol'), E0=(170292,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=6.975038903906338e-06, var=0.04065094690032448, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R - Total Standard Deviation in ln(k): 0.4042138148566928"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(1.03271e-07,'m^3/(mol*s)'), n=3.97927, w0=(485,'kJ/mol'), E0=(168.429,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R -Total Standard Deviation in ln(k): 0.4042138148566928""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R -Total Standard Deviation in ln(k): 0.4042138148566928 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 204, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R", - kinetics = ArrheniusBM(A=(1.95802e-07,'m^3/(mol*s)'), n=3.90196, w0=(485000,'J/mol'), E0=(174049,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-6.530359227673369e-06, var=2.783387116589018, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R - Total Standard Deviation in ln(k): 3.344613407012691"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-1C-R", + kinetics = ArrheniusBM(A=(1.21333e-05,'m^3/(mol*s)'), n=3.66599, w0=(485,'kJ/mol'), E0=(168.608,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R -Total Standard Deviation in ln(k): 3.344613407012691""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R -Total Standard Deviation in ln(k): 3.344613407012691 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 205, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R", - kinetics = ArrheniusBM(A=(5.04361e-08,'m^3/(mol*s)'), n=4.10483, w0=(485000,'J/mol'), E0=(168785,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.6738307325119347e-05, var=2.4460920713873193, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R - Total Standard Deviation in ln(k): 3.1354451992442574"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-4C-R", + kinetics = ArrheniusBM(A=(4.51365e-06,'m^3/(mol*s)'), n=3.78897, w0=(485,'kJ/mol'), E0=(175.374,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R -Total Standard Deviation in ln(k): 3.1354451992442574""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R -Total Standard Deviation in ln(k): 3.1354451992442574 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 206, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_Sp-5BrClFINOPSSi-3C", - kinetics = ArrheniusBM(A=(1.54468e-07,'m^3/(mol*s)'), n=4.12162, w0=(485000,'J/mol'), E0=(170449,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_Sp-5BrClFINOPSSi-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_Sp-5BrClFINOPSSi-3C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0", + kinetics = ArrheniusBM(A=(32.9374,'m^3/(mol*s)'), n=1.70228, w0=(485,'kJ/mol'), E0=(174.045,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.42054812777791145, var=12.25187189509137, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0 + Total Standard Deviation in ln(k): 8.073762431175894"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_Sp-5BrClFINOPSSi-3C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0 +Total Standard Deviation in ln(k): 8.073762431175894""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_Sp-5BrClFINOPSSi-3C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0 +Total Standard Deviation in ln(k): 8.073762431175894 """, ) entry( index = 207, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_N-Sp-5BrClFINOPSSi-3C", - kinetics = ArrheniusBM(A=(1.87844e-08,'m^3/(mol*s)'), n=4.39321, w0=(485000,'J/mol'), E0=(184841,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_N-Sp-5BrClFINOPSSi-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_N-Sp-5BrClFINOPSSi-3C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_4BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(5584.53,'m^3/(mol*s)'), n=0.969198, w0=(485,'kJ/mol'), E0=(175.439,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5471976191467088, var=32.594072987089795, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_4BrCClINOPSSi->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_4BrCClINOPSSi->C + Total Standard Deviation in ln(k): 12.820145344587809"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_N-Sp-5BrClFINOPSSi-3C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_4BrCClINOPSSi->C +Total Standard Deviation in ln(k): 12.820145344587809""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_N-5R!H->C_N-Sp-5BrClFINOPSSi-3C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_4BrCClINOPSSi->C +Total Standard Deviation in ln(k): 12.820145344587809 """, ) entry( index = 208, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(0.000286994,'m^3/(mol*s)'), n=2.90358, w0=(485000,'J/mol'), E0=(199573,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0006636833714657947, var=78.0632175147724, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R - Total Standard Deviation in ln(k): 17.714181817642082"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_N-4BrCClINOPSSi->C", + kinetics = ArrheniusBM(A=(0.00707636,'m^3/(mol*s)'), n=2.89471, w0=(485,'kJ/mol'), E0=(171.122,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.15132977554425434, var=7.137535919274681, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_N-4BrCClINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_N-4BrCClINOPSSi->C + Total Standard Deviation in ln(k): 5.7361093263938985"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R -Total Standard Deviation in ln(k): 17.714181817642082""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_N-4BrCClINOPSSi->C +Total Standard Deviation in ln(k): 5.7361093263938985""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R -Total Standard Deviation in ln(k): 17.714181817642082 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_N-4BrCClINOPSSi->C +Total Standard Deviation in ln(k): 5.7361093263938985 """, ) entry( index = 209, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_5R!H->C", - kinetics = ArrheniusBM(A=(2.4001e-08,'m^3/(mol*s)'), n=4.27788, w0=(485000,'J/mol'), E0=(177321,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O", + kinetics = ArrheniusBM(A=(1.29473e-07,'m^3/(mol*s)'), n=4.33314, w0=(485,'kJ/mol'), E0=(180.081,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.0373417633816966, var=12.506196891688253, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O + Total Standard Deviation in ln(k): 12.208514670420353"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O +Total Standard Deviation in ln(k): 12.208514670420353""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O +Total Standard Deviation in ln(k): 12.208514670420353 """, ) entry( index = 210, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(1.16735e-08,'m^3/(mol*s)'), n=4.24972, w0=(485000,'J/mol'), E0=(186105,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_N-5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.03733,'m^3/(mol*s)'), n=2.44287, w0=(485,'kJ/mol'), E0=(172.342,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.046510539731673545, var=17.561199450518476, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_Ext-3C-R + Total Standard Deviation in ln(k): 8.517920472347988"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_Ext-3C-R +Total Standard Deviation in ln(k): 8.517920472347988""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-3C-R_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_Ext-3C-R +Total Standard Deviation in ln(k): 8.517920472347988 """, ) entry( index = 211, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O", - kinetics = ArrheniusBM(A=(2.13344e-07,'m^3/(mol*s)'), n=3.89647, w0=(485000,'J/mol'), E0=(171814,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.003370774581583255, var=0.2200580327637282, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O - Total Standard Deviation in ln(k): 0.948897394013514"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1", + kinetics = ArrheniusBM(A=(3.83004e-08,'m^3/(mol*s)'), n=4.48526, w0=(485,'kJ/mol'), E0=(179.364,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4105355365909573, var=0.08723335776142443, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1 + Total Standard Deviation in ln(k): 1.6236007173533158"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O -Total Standard Deviation in ln(k): 0.948897394013514""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1 +Total Standard Deviation in ln(k): 1.6236007173533158""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O -Total Standard Deviation in ln(k): 0.948897394013514 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1 +Total Standard Deviation in ln(k): 1.6236007173533158 """, ) entry( index = 212, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O", - kinetics = ArrheniusBM(A=(2.54344e-08,'m^3/(mol*s)'), n=4.18183, w0=(485000,'J/mol'), E0=(170079,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.001103275703674716, var=0.029434242687611217, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O - Total Standard Deviation in ln(k): 0.34671263211222814"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_Sp-4O-3C", + kinetics = ArrheniusBM(A=(9.22244e-08,'m^3/(mol*s)'), n=4.22266, w0=(485,'kJ/mol'), E0=(173.186,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_Sp-4O-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_Sp-4O-3C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O -Total Standard Deviation in ln(k): 0.34671263211222814""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_Sp-4O-3C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O -Total Standard Deviation in ln(k): 0.34671263211222814 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_Sp-4O-3C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 213, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_4BrCClINOPSSi->C", - kinetics = ArrheniusBM(A=(0.00057304,'m^3/(mol*s)'), n=2.60489, w0=(485000,'J/mol'), E0=(176378,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_4BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_4BrCClINOPSSi->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_N-Sp-4O-3C", + kinetics = ArrheniusBM(A=(3.80839e-08,'m^3/(mol*s)'), n=4.48675, w0=(485,'kJ/mol'), E0=(179.394,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_N-Sp-4O-3C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_N-Sp-4O-3C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_4BrCClINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_N-Sp-4O-3C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_4BrCClINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_3C-u1_N-Sp-4O-3C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 214, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_N-4BrCClINOPSSi->C", - kinetics = ArrheniusBM(A=(2.25043e-05,'m^3/(mol*s)'), n=3.69111, w0=(485000,'J/mol'), E0=(179560,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_N-4BrCClINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_N-4BrCClINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_N-3C-u1", + kinetics = ArrheniusBM(A=(0.000116883,'m^3/(mol*s)'), n=3.29891, w0=(485,'kJ/mol'), E0=(164.918,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.19932092372646779, var=0.8141656799581468, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_N-3C-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_N-3C-u1 + Total Standard Deviation in ln(k): 2.309701452472474"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_N-4BrCClINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_N-3C-u1 +Total Standard Deviation in ln(k): 2.309701452472474""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_N-1C-u0_N-4BrCClINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_4R!H->O_N-3C-u1 +Total Standard Deviation in ln(k): 2.309701452472474 """, ) entry( index = 215, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1_Ext-4C-R", - kinetics = ArrheniusBM(A=(3.18213e-08,'m^3/(mol*s)'), n=4.33747, w0=(485000,'J/mol'), E0=(174537,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1_Ext-4C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O", + kinetics = ArrheniusBM(A=(2.37218e-08,'m^3/(mol*s)'), n=4.19176, w0=(485,'kJ/mol'), E0=(175.385,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2725448295517875, var=5.112114104232301, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O + Total Standard Deviation in ln(k): 5.217488956790228"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O +Total Standard Deviation in ln(k): 5.217488956790228""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O +Total Standard Deviation in ln(k): 5.217488956790228 """, ) entry( index = 216, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(4.12044e-06,'m^3/(mol*s)'), n=3.28057, w0=(485000,'J/mol'), E0=(178048,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R_Ext-3C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C", + kinetics = ArrheniusBM(A=(2.6293e-08,'m^3/(mol*s)'), n=4.39812, w0=(485,'kJ/mol'), E0=(179.717,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2777538316946297, var=0.08715771754160752, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C + Total Standard Deviation in ln(k): 1.2897215801148425"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C +Total Standard Deviation in ln(k): 1.2897215801148425""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C +Total Standard Deviation in ln(k): 1.2897215801148425 """, ) entry( index = 217, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(1.40488e-20,'m^3/(mol*s)'), n=7.16576, w0=(525000,'J/mol'), E0=(135451,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_4BrCFINOPSSi->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.13802e-08,'m^3/(mol*s)'), n=4.49561, w0=(485,'kJ/mol'), E0=(177.749,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_4BrCFINOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_4BrCFINOPSSi->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 218, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_N-4BrCFINOPSSi->C", - kinetics = ArrheniusBM(A=(5.16046e-17,'m^3/(mol*s)'), n=6.21158, w0=(525000,'J/mol'), E0=(153471,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_N-4BrCFINOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C", + kinetics = ArrheniusBM(A=(2.3768e-08,'m^3/(mol*s)'), n=4.19078, w0=(485,'kJ/mol'), E0=(175.373,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2740453669517624, var=5.157959615099502, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C + Total Standard Deviation in ln(k): 5.241538458240807"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_N-4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C +Total Standard Deviation in ln(k): 5.241538458240807""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_N-4BrCFINOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 8 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C +Total Standard Deviation in ln(k): 5.241538458240807 """, ) entry( index = 219, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C_Ext-4C-R", - kinetics = ArrheniusBM(A=(3.97188e-24,'m^3/(mol*s)'), n=8.75221, w0=(525000,'J/mol'), E0=(123923,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C_Ext-4C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C", + kinetics = ArrheniusBM(A=(1.02058e-05,'m^3/(mol*s)'), n=3.59517, w0=(485,'kJ/mol'), E0=(173.156,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2571020249191066, var=8.498307234540583, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C + Total Standard Deviation in ln(k): 6.490159868964462"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C +Total Standard Deviation in ln(k): 6.490159868964462""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C_Ext-4C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C +Total Standard Deviation in ln(k): 6.490159868964462 """, ) entry( index = 220, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_4FO->O", - kinetics = ArrheniusBM(A=(3.41588e-16,'m^3/(mol*s)'), n=6.33412, w0=(525000,'J/mol'), E0=(154556,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_4FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_4FO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(0.000333719,'m^3/(mol*s)'), n=3.29572, w0=(485,'kJ/mol'), E0=(169.311,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.31237429132370714, var=34.63502170151887, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_Ext-3C-R + Total Standard Deviation in ln(k): 12.583031979633486"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_4FO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_Ext-3C-R +Total Standard Deviation in ln(k): 12.583031979633486""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_4FO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_Ext-3C-R +Total Standard Deviation in ln(k): 12.583031979633486 """, ) entry( index = 221, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_N-4FO->O", - kinetics = ArrheniusBM(A=(6.45222e-17,'m^3/(mol*s)'), n=6.24256, w0=(525000,'J/mol'), E0=(146285,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_N-4FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_N-4FO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1", + kinetics = ArrheniusBM(A=(1.05e-08,'m^3/(mol*s)'), n=4.48169, w0=(485,'kJ/mol'), E0=(173.038,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.28095595865846196, var=0.02692920651919652, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1 + Total Standard Deviation in ln(k): 1.0348989423555557"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_N-4FO->O -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1 +Total Standard Deviation in ln(k): 1.0348989423555557""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_N-4FO->O -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1 +Total Standard Deviation in ln(k): 1.0348989423555557 """, ) entry( index = 222, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(4.6722e-05,'m^3/(mol*s)'), n=3.37338, w0=(485000,'J/mol'), E0=(197549,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.018834614857479653, var=6.094709979799378, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R - Total Standard Deviation in ln(k): 4.996506142274279"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1_Ext-4C-R", + kinetics = ArrheniusBM(A=(1.11161e-08,'m^3/(mol*s)'), n=4.4858, w0=(485,'kJ/mol'), E0=(174.256,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R -Total Standard Deviation in ln(k): 4.996506142274279""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R -Total Standard Deviation in ln(k): 4.996506142274279 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_3C-u1_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 223, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_6R!H->C", - kinetics = ArrheniusBM(A=(5.66169e-06,'m^3/(mol*s)'), n=3.44838, w0=(485000,'J/mol'), E0=(175075,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_6R!H->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_N-3C-u1", + kinetics = ArrheniusBM(A=(2.52455e-06,'m^3/(mol*s)'), n=3.43897, w0=(485,'kJ/mol'), E0=(172.254,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_N-3C-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_N-3C-u1 Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_N-3C-u1 Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_6R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_4BrCClFINPSSi->C_N-3C-u1 Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 224, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(3.50479e-07,'m^3/(mol*s)'), n=3.85832, w0=(485000,'J/mol'), E0=(174302,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_N-6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C", + kinetics = ArrheniusBM(A=(2.36087e-08,'m^3/(mol*s)'), n=4.19027, w0=(485,'kJ/mol'), E0=(175.44,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2826168929260327, var=5.1733135304480795, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C + Total Standard Deviation in ln(k): 5.269846447066208"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C +Total Standard Deviation in ln(k): 5.269846447066208""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C +Total Standard Deviation in ln(k): 5.269846447066208 """, ) entry( index = 225, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_7R!H->C", - kinetics = ArrheniusBM(A=(1.31087e-08,'m^3/(mol*s)'), n=4.12499, w0=(485000,'J/mol'), E0=(169304,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.27458e-07,'m^3/(mol*s)'), n=3.92887, w0=(485,'kJ/mol'), E0=(178.761,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.32428519464169964, var=12.582193226807838, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R + Total Standard Deviation in ln(k): 7.9258603737154765"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R +Total Standard Deviation in ln(k): 7.9258603737154765""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R +Total Standard Deviation in ln(k): 7.9258603737154765 """, ) entry( index = 226, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(8.44929e-09,'m^3/(mol*s)'), n=4.37139, w0=(485000,'J/mol'), E0=(169995,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_N-7R!H->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(4.12044e-06,'m^3/(mol*s)'), n=3.28057, w0=(485,'kJ/mol'), E0=(180.908,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_N-7R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-3C-R_Ext-5C-R_N-7R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-3C-R_N-4R!H->O_N-Sp-4BrBrCCClClFFIINNPPSSSiSi=3C_N-4BrCClFINPSSi->C_Ext-3C-R_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 227, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_6R!H->C", - kinetics = ArrheniusBM(A=(4.03486e-08,'m^3/(mol*s)'), n=4.17928, w0=(485000,'J/mol'), E0=(166627,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C", + kinetics = ArrheniusBM(A=(1.66429e-16,'m^3/(mol*s)'), n=6.24272, w0=(525,'kJ/mol'), E0=(140.105,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.32514406755751285, var=5.179261680276794, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C',), comment="""BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C + Total Standard Deviation in ln(k): 5.379319238448649"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C +Total Standard Deviation in ln(k): 5.379319238448649""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 13 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C +Total Standard Deviation in ln(k): 5.379319238448649 """, ) entry( index = 228, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(3.13797e-09,'m^3/(mol*s)'), n=4.38351, w0=(485000,'J/mol'), E0=(166316,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_N-6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R", + kinetics = ArrheniusBM(A=(9.55993e-18,'m^3/(mol*s)'), n=6.58771, w0=(525,'kJ/mol'), E0=(138.185,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3712911527639925, var=5.020769751201103, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R + Total Standard Deviation in ln(k): 5.4249171107762315"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R +Total Standard Deviation in ln(k): 5.4249171107762315""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-3C-R_5R!H->C_Ext-5C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 12 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R +Total Standard Deviation in ln(k): 5.4249171107762315 """, ) entry( index = 229, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_6R!H->C", - kinetics = ArrheniusBM(A=(1.95992e-06,'m^3/(mol*s)'), n=3.05765, w0=(485000,'J/mol'), E0=(193184,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(1.08539e-15,'m^3/(mol*s)'), n=5.87859, w0=(525,'kJ/mol'), E0=(145.784,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4230103628905603, var=0.0747613929999113, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl + Total Standard Deviation in ln(k): 1.6109853915627652"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl +Total Standard Deviation in ln(k): 1.6109853915627652""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl +Total Standard Deviation in ln(k): 1.6109853915627652 """, ) entry( index = 230, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(2.47232e-06,'m^3/(mol*s)'), n=3.97637, w0=(485000,'J/mol'), E0=(195946,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_N-6R!H->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.15712e-16,'m^3/(mol*s)'), n=6.26519, w0=(525,'kJ/mol'), E0=(151.335,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_N-6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_Ext-1C-R_Ext-3C-R_N-6R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_4R!H->Cl_Ext-3C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 231, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R", - kinetics = ArrheniusBM(A=(2.00776e-07,'m^3/(mol*s)'), n=3.90343, w0=(485000,'J/mol'), E0=(171804,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0026484776413376303, var=0.15470862751029196, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R - Total Standard Deviation in ln(k): 0.7951772676632365"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(1.54823e-16,'m^3/(mol*s)'), n=6.26526, w0=(525,'kJ/mol'), E0=(140.776,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.31781845747307624, var=6.055533564411224, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl + Total Standard Deviation in ln(k): 5.731789663531459"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R -Total Standard Deviation in ln(k): 0.7951772676632365""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 5.731789663531459""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R -Total Standard Deviation in ln(k): 0.7951772676632365 +BM rule fitted to 10 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl +Total Standard Deviation in ln(k): 5.731789663531459 """, ) entry( index = 232, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-1C-R", - kinetics = ArrheniusBM(A=(3.38922e-05,'m^3/(mol*s)'), n=3.5758, w0=(485000,'J/mol'), E0=(154793,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-1C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.33617e-16,'m^3/(mol*s)'), n=6.19203, w0=(525,'kJ/mol'), E0=(150.099,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.40724510089526367, var=5.198000355573465, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R + Total Standard Deviation in ln(k): 5.59384917217177"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 5.59384917217177""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R +Total Standard Deviation in ln(k): 5.59384917217177 """, ) entry( index = 233, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R", - kinetics = ArrheniusBM(A=(2.5685e-08,'m^3/(mol*s)'), n=4.17975, w0=(485000,'J/mol'), E0=(170093,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0008544414652520148, var=0.014168326175359961, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R - Total Standard Deviation in ln(k): 0.2407720143380839"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.2063e-18,'m^3/(mol*s)'), n=6.64533, w0=(525,'kJ/mol'), E0=(149.222,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5123269305714587, var=0.4314428468336084, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 2.604049980247741"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R -Total Standard Deviation in ln(k): 0.2407720143380839""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 2.604049980247741""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R -Total Standard Deviation in ln(k): 0.2407720143380839 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 2.604049980247741 """, ) entry( index = 234, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.21333e-05,'m^3/(mol*s)'), n=3.66599, w0=(485000,'J/mol'), E0=(172409,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-1C-R + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(1.40488e-20,'m^3/(mol*s)'), n=7.16576, w0=(525,'kJ/mol'), E0=(140.364,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 235, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-4C-R", - kinetics = ArrheniusBM(A=(4.51365e-06,'m^3/(mol*s)'), n=3.78897, w0=(485000,'J/mol'), E0=(179111,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-4C-R + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_N-4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(5.16046e-17,'m^3/(mol*s)'), n=6.21158, w0=(525,'kJ/mol'), E0=(157.277,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_N-4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-4C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_N-4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-4C-R +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_Ext-3C-R_N-4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 236, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C", - kinetics = ArrheniusBM(A=(0.000380314,'m^3/(mol*s)'), n=3.12476, w0=(485000,'J/mol'), E0=(198436,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02396829568603455, var=11.894739965197545, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C - Total Standard Deviation in ln(k): 6.97430288714413"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(5.21404e-19,'m^3/(mol*s)'), n=7.11375, w0=(525,'kJ/mol'), E0=(134.458,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4606984976492022, var=0.6891163442719499, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 2.8217252802809916"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C -Total Standard Deviation in ln(k): 6.97430288714413""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 2.8217252802809916""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C -Total Standard Deviation in ln(k): 6.97430288714413 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 2.8217252802809916 """, ) entry( index = 237, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(6.00891e-07,'m^3/(mol*s)'), n=3.89114, w0=(485000,'J/mol'), E0=(195632,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.001697830325715902, var=0.9476927994782982, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C - Total Standard Deviation in ln(k): 1.9558657723985715"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(3.97188e-24,'m^3/(mol*s)'), n=8.75221, w0=(525,'kJ/mol'), E0=(128.14,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C -Total Standard Deviation in ln(k): 1.9558657723985715""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C -Total Standard Deviation in ln(k): 1.9558657723985715 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_4BrCFINOPSSi->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 238, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(2.38884e-07,'m^3/(mol*s)'), n=3.87759, w0=(485000,'J/mol'), E0=(172181,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0024089690340698884, var=0.48770819410998706, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R - Total Standard Deviation in ln(k): 1.406081634110363"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(3.92893e-16,'m^3/(mol*s)'), n=6.16724, w0=(525,'kJ/mol'), E0=(154.758,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3970616169768928, var=3.349701974648823, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 4.666746694103744"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 1.406081634110363""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 4.666746694103744""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R -Total Standard Deviation in ln(k): 1.406081634110363 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 4.666746694103744 """, ) entry( index = 239, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_5R!H->O", - kinetics = ArrheniusBM(A=(9.11574e-08,'m^3/(mol*s)'), n=4.14961, w0=(485000,'J/mol'), E0=(178389,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_5R!H->O + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_4FO->O", + kinetics = ArrheniusBM(A=(3.41588e-16,'m^3/(mol*s)'), n=6.33412, w0=(525,'kJ/mol'), E0=(158.017,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_4FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_4FO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_5R!H->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_4FO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_5R!H->O +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_4FO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 240, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O", - kinetics = ArrheniusBM(A=(1.98506e-08,'m^3/(mol*s)'), n=4.17102, w0=(485000,'J/mol'), E0=(167620,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0010131353730713755, var=0.020954346719689352, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O - Total Standard Deviation in ln(k): 0.29274332385204155"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_N-4FO->O", + kinetics = ArrheniusBM(A=(6.45222e-17,'m^3/(mol*s)'), n=6.24256, w0=(525,'kJ/mol'), E0=(149.427,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_N-4FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_N-4FO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O -Total Standard Deviation in ln(k): 0.29274332385204155""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_N-4FO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O -Total Standard Deviation in ln(k): 0.29274332385204155 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_Ext-3C-R_N-4BrCFINOPSSi->C_N-4FO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 241, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_6R!H->C", - kinetics = ArrheniusBM(A=(0.000351338,'m^3/(mol*s)'), n=2.76265, w0=(485000,'J/mol'), E0=(195747,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_6R!H->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(4.14651e-12,'m^3/(mol*s)'), n=5.07461, w0=(525,'kJ/mol'), E0=(135.576,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_6R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_4BrCFINOPSSi->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 242, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C", - kinetics = ArrheniusBM(A=(0.00012297,'m^3/(mol*s)'), n=3.40024, w0=(485000,'J/mol'), E0=(198703,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.019773130397042742, var=15.040630493671285, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C - Total Standard Deviation in ln(k): 7.824495274804495"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C", + kinetics = ArrheniusBM(A=(2.3435e-24,'m^3/(mol*s)'), n=8.52388, w0=(525,'kJ/mol'), E0=(108.594,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.33614716314800946, var=6.9450224743561035, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C + Total Standard Deviation in ln(k): 6.127751515346931"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C -Total Standard Deviation in ln(k): 7.824495274804495""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 6.127751515346931""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C -Total Standard Deviation in ln(k): 7.824495274804495 +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C +Total Standard Deviation in ln(k): 6.127751515346931 """, ) entry( index = 243, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_8R!H->C", - kinetics = ArrheniusBM(A=(3.8501e-07,'m^3/(mol*s)'), n=3.92844, w0=(485000,'J/mol'), E0=(191227,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_8R!H->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_4FO->O", + kinetics = ArrheniusBM(A=(1.18976e-10,'m^3/(mol*s)'), n=4.6258, w0=(525,'kJ/mol'), E0=(137.231,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_4FO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_4FO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_4FO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_8R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_4FO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 244, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(6.83125e-07,'m^3/(mol*s)'), n=3.8806, w0=(485000,'J/mol'), E0=(198994,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_N-8R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_N-4FO->O", + kinetics = ArrheniusBM(A=(9.48502e-34,'m^3/(mol*s)'), n=11.2007, w0=(525,'kJ/mol'), E0=(87.9013,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.39753805332526565, var=12.932391209827507, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_N-4FO->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_N-4FO->O + Total Standard Deviation in ln(k): 8.208194244862666"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_N-8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_N-4FO->O +Total Standard Deviation in ln(k): 8.208194244862666""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_N-7R!H->C_Ext-6R!H-R_N-8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_N-1CClH->C_Ext-3C-R_N-4R!H->Cl_N-4BrCFINOPSSi->C_N-4FO->O +Total Standard Deviation in ln(k): 8.208194244862666 """, ) entry( index = 245, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_5R!H->C", - kinetics = ArrheniusBM(A=(4.11856e-08,'m^3/(mol*s)'), n=4.0381, w0=(485000,'J/mol'), E0=(164691,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C", + kinetics = ArrheniusBM(A=(0.878562,'m^3/(mol*s)'), n=2.10645, w0=(345.554,'kJ/mol'), E0=(87.1083,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7669067648961804, var=19.284882132302762, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C + Total Standard Deviation in ln(k): 10.730606466217957"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C +Total Standard Deviation in ln(k): 10.730606466217957""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C +Total Standard Deviation in ln(k): 10.730606466217957 """, ) entry( index = 246, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(6.32707e-08,'m^3/(mol*s)'), n=4.09227, w0=(485000,'J/mol'), E0=(175505,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_N-5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C", + kinetics = ArrheniusBM(A=(70.1382,'m^3/(mol*s)'), n=1.97916, w0=(320,'kJ/mol'), E0=(95.6327,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.2049865575261587, var=1.6370739762218876, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C + Total Standard Deviation in ln(k): 5.592626696024934"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C +Total Standard Deviation in ln(k): 5.592626696024934""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_4BrCClINOPSSi->O_Ext-3C-R_Ext-3C-R_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C +Total Standard Deviation in ln(k): 5.592626696024934 """, ) entry( index = 247, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R", - kinetics = ArrheniusBM(A=(2.04701e-08,'m^3/(mol*s)'), n=4.14997, w0=(485000,'J/mol'), E0=(166830,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-7.359841145413255e-05, var=0.06445471923366558, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R - Total Standard Deviation in ln(k): 0.5091457387771255"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(64.8337,'m^3/(mol*s)'), n=1.99041, w0=(320,'kJ/mol'), E0=(95.6327,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.373551942715818, var=2.2544268410454205, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R + Total Standard Deviation in ln(k): 6.461194911430702"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R -Total Standard Deviation in ln(k): 0.5091457387771255""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R +Total Standard Deviation in ln(k): 6.461194911430702""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R -Total Standard Deviation in ln(k): 0.5091457387771255 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R +Total Standard Deviation in ln(k): 6.461194911430702 """, ) entry( index = 248, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R", - kinetics = ArrheniusBM(A=(1.21606e-05,'m^3/(mol*s)'), n=3.51576, w0=(485000,'J/mol'), E0=(197400,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0004834246094771695, var=9.791643155533194, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R - Total Standard Deviation in ln(k): 6.274351721735911"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_4R!H->O", + kinetics = ArrheniusBM(A=(13.7245,'m^3/(mol*s)'), n=2.18372, w0=(320,'kJ/mol'), E0=(90.3563,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_4R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_4R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R -Total Standard Deviation in ln(k): 6.274351721735911""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_4R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R -Total Standard Deviation in ln(k): 6.274351721735911 +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_4R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 249, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_6R!H->C", - kinetics = ArrheniusBM(A=(7.80562e-08,'m^3/(mol*s)'), n=3.96948, w0=(485000,'J/mol'), E0=(168330,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_6R!H->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->O", + kinetics = ArrheniusBM(A=(1.01241e+11,'m^3/(mol*s)'), n=-0.712343, w0=(320,'kJ/mol'), E0=(123.579,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_6R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_6R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 250, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_N-6R!H->C", - kinetics = ArrheniusBM(A=(1.03271e-07,'m^3/(mol*s)'), n=3.97927, w0=(485000,'J/mol'), E0=(169732,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_N-6R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C", + kinetics = ArrheniusBM(A=(27425,'m^3/(mol*s)'), n=0.648618, w0=(383.885,'kJ/mol'), E0=(122.729,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.14457842970944615, var=0.11619004637029645, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C + Total Standard Deviation in ln(k): 1.0466096376231928"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C +Total Standard Deviation in ln(k): 1.0466096376231928""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0_N-4BrCClINOPSSi->O_Ext-3C-R_N-5R!H->O_Ext-4C-R_N-6R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C +Total Standard Deviation in ln(k): 1.0466096376231928 """, ) entry( index = 251, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_10R!H->C", - kinetics = ArrheniusBM(A=(2.85326e-05,'m^3/(mol*s)'), n=3.50515, w0=(485000,'J/mol'), E0=(194800,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_10R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_10R!H->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_3ClF->F", + kinetics = ArrheniusBM(A=(9924.64,'m^3/(mol*s)'), n=0.717092, w0=(360,'kJ/mol'), E0=(109.632,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_3ClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_3ClF->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_10R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_3ClF->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_10R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_3ClF->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 252, - label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_N-10R!H->C", - kinetics = ArrheniusBM(A=(6.10895e-08,'m^3/(mol*s)'), n=4.11325, w0=(485000,'J/mol'), E0=(197025,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_N-10R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_N-10R!H->C + label = "Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_N-3ClF->F", + kinetics = ArrheniusBM(A=(1592.36,'m^3/(mol*s)'), n=1.06078, w0=(407.77,'kJ/mol'), E0=(123.454,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_N-3ClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_N-3ClF->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_N-10R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_N-3ClF->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F_Ext-1C-R_Ext-3C-R_7R!H->C_N-6R!H->C_Ext-7C-R_Ext-7C-R_Ext-3C-R_Ext-7C-R_N-10R!H->C +BM rule fitted to 1 training reactions at node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_N-3CClF->C_N-1CClH->C_N-3ClF->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/XY_Addition_MultipleBond/rules.py b/input/kinetics/families/XY_Addition_MultipleBond/rules.py index f24669ab0e..7b7e3e8b0a 100644 --- a/input/kinetics/families/XY_Addition_MultipleBond/rules.py +++ b/input/kinetics/families/XY_Addition_MultipleBond/rules.py @@ -9,22 +9,22 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(247.077,'m^3/(mol*s)'), n=1.0272, w0=(763580,'J/mol'), E0=(219149,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0004274223418148638, var=12.722272212372781, Tref=1000.0, N=44, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 44 training reactions at node Root - Total Standard Deviation in ln(k): 7.1516220072194905"""), + kinetics = ArrheniusBM(A=(0.028447,'m^3/(mol*s)'), n=2.23348, w0=(763.58,'kJ/mol'), E0=(196.594,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.27198628398189917, var=54.63358014416582, Tref=1000.0, N=44, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 44 training reactions at node Root + Total Standard Deviation in ln(k): 15.501288090276661"""), rank = 11, shortDesc = """BM rule fitted to 44 training reactions at node Root -Total Standard Deviation in ln(k): 7.1516220072194905""", +Total Standard Deviation in ln(k): 15.501288090276661""", longDesc = """ BM rule fitted to 44 training reactions at node Root -Total Standard Deviation in ln(k): 7.1516220072194905 +Total Standard Deviation in ln(k): 15.501288090276661 """, ) entry( index = 2, label = "YY", - kinetics = ArrheniusBM(A=(5.93272e-05,'m^3/(mol*s)'), n=2.63647, w0=(575000,'J/mol'), E0=(140198,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""BM rule fitted to 1 training reactions at node YY + kinetics = ArrheniusBM(A=(5.93272e-05,'m^3/(mol*s)'), n=2.63647, w0=(575,'kJ/mol'), E0=(143.795,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""BM rule fitted to 1 training reactions at node YY Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node YY @@ -39,824 +39,824 @@ entry( index = 3, label = "HY", - kinetics = ArrheniusBM(A=(128.536,'m^3/(mol*s)'), n=1.11556, w0=(767965,'J/mol'), E0=(220440,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.013833068990515033, var=12.168128856577649, Tref=1000.0, N=43, data_mean=0.0, correlation='HY',), comment="""BM rule fitted to 43 training reactions at node HY - Total Standard Deviation in ln(k): 7.02784278161077"""), + kinetics = ArrheniusBM(A=(0.0240004,'m^3/(mol*s)'), n=2.2574, w0=(767.965,'kJ/mol'), E0=(196.747,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2756167650105039, var=55.10697377044372, Tref=1000.0, N=43, data_mean=0.0, correlation='HY',), comment="""BM rule fitted to 43 training reactions at node HY + Total Standard Deviation in ln(k): 15.574469149614037"""), rank = 11, shortDesc = """BM rule fitted to 43 training reactions at node HY -Total Standard Deviation in ln(k): 7.02784278161077""", +Total Standard Deviation in ln(k): 15.574469149614037""", longDesc = """ BM rule fitted to 43 training reactions at node HY -Total Standard Deviation in ln(k): 7.02784278161077 +Total Standard Deviation in ln(k): 15.574469149614037 """, ) entry( index = 4, label = "HF", - kinetics = ArrheniusBM(A=(0.158098,'m^3/(mol*s)'), n=2.01821, w0=(870853,'J/mol'), E0=(254279,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1442917023547015, var=22.7949768521676, Tref=1000.0, N=17, data_mean=0.0, correlation='HF',), comment="""BM rule fitted to 17 training reactions at node HF - Total Standard Deviation in ln(k): 9.933966228188362"""), + kinetics = ArrheniusBM(A=(0.653344,'m^3/(mol*s)'), n=1.80829, w0=(870.853,'kJ/mol'), E0=(228.503,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.34324272310388415, var=60.681258105328595, Tref=1000.0, N=17, data_mean=0.0, correlation='HF',), comment="""BM rule fitted to 17 training reactions at node HF + Total Standard Deviation in ln(k): 16.4789394740008"""), rank = 11, shortDesc = """BM rule fitted to 17 training reactions at node HF -Total Standard Deviation in ln(k): 9.933966228188362""", +Total Standard Deviation in ln(k): 16.4789394740008""", longDesc = """ BM rule fitted to 17 training reactions at node HF -Total Standard Deviation in ln(k): 9.933966228188362 +Total Standard Deviation in ln(k): 16.4789394740008 """, ) entry( index = 5, - label = "HCl", - kinetics = ArrheniusBM(A=(4381.22,'m^3/(mol*s)'), n=0.635957, w0=(714278,'J/mol'), E0=(213925,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.008636259553422284, var=2.9794354489891894, Tref=1000.0, N=18, data_mean=0.0, correlation='HCl',), comment="""BM rule fitted to 18 training reactions at node HCl - Total Standard Deviation in ln(k): 3.4820806304431966"""), + label = "HF_Ext-3COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(2676.63,'m^3/(mol*s)'), n=0.732206, w0=(857.35,'kJ/mol'), E0=(267.068,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.13214706218215122, var=14.38614219007748, Tref=1000.0, N=10, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 10 training reactions at node HF_Ext-3COCdCddCtO2d-R + Total Standard Deviation in ln(k): 7.935801153628251"""), rank = 11, - shortDesc = """BM rule fitted to 18 training reactions at node HCl -Total Standard Deviation in ln(k): 3.4820806304431966""", + shortDesc = """BM rule fitted to 10 training reactions at node HF_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 7.935801153628251""", longDesc = """ -BM rule fitted to 18 training reactions at node HCl -Total Standard Deviation in ln(k): 3.4820806304431966 +BM rule fitted to 10 training reactions at node HF_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 7.935801153628251 """, ) entry( index = 6, - label = "HBr", - kinetics = ArrheniusBM(A=(1.00271e-07,'m^3/(mol*s)'), n=3.78598, w0=(670125,'J/mol'), E0=(197782,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.301177653173562, var=23.099811026665936, Tref=1000.0, N=8, data_mean=0.0, correlation='HBr',), comment="""BM rule fitted to 8 training reactions at node HBr - Total Standard Deviation in ln(k): 12.904500993454715"""), + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(281.116,'m^3/(mol*s)'), n=1.03051, w0=(858.5,'kJ/mol'), E0=(265.512,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.17160344105964337, var=17.74244203879562, Tref=1000.0, N=7, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 7 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 8.875465065002897"""), rank = 11, - shortDesc = """BM rule fitted to 8 training reactions at node HBr -Total Standard Deviation in ln(k): 12.904500993454715""", + shortDesc = """BM rule fitted to 7 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 8.875465065002897""", longDesc = """ -BM rule fitted to 8 training reactions at node HBr -Total Standard Deviation in ln(k): 12.904500993454715 +BM rule fitted to 7 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 8.875465065002897 """, ) entry( index = 7, - label = "HF_Ext-3COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(0.165834,'m^3/(mol*s)'), n=2.03144, w0=(857350,'J/mol'), E0=(265963,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.009904598100702992, var=19.820965103745564, Tref=1000.0, N=10, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 10 training reactions at node HF_Ext-3COCdCddCtO2d-R - Total Standard Deviation in ln(k): 8.950115335663156"""), + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F", + kinetics = ArrheniusBM(A=(3027.76,'m^3/(mol*s)'), n=0.596786, w0=(858.5,'kJ/mol'), E0=(226.978,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06681560721952781, var=6.699388179313154, Tref=1000.0, N=4, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F',), comment="""BM rule fitted to 4 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F + Total Standard Deviation in ln(k): 5.356769564290422"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node HF_Ext-3COCdCddCtO2d-R -Total Standard Deviation in ln(k): 8.950115335663156""", + shortDesc = """BM rule fitted to 4 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F +Total Standard Deviation in ln(k): 5.356769564290422""", longDesc = """ -BM rule fitted to 10 training reactions at node HF_Ext-3COCdCddCtO2d-R -Total Standard Deviation in ln(k): 8.950115335663156 +BM rule fitted to 4 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F +Total Standard Deviation in ln(k): 5.356769564290422 """, ) entry( index = 8, - label = "HF_3COCdCddCtO2d->Ct", - kinetics = ArrheniusBM(A=(1.56721e+32,'m^3/(mol*s)'), n=-7.40875, w0=(847000,'J/mol'), E0=(355628,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node HF_3COCdCddCtO2d->Ct - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(2440.53,'m^3/(mol*s)'), n=0.555273, w0=(858.5,'kJ/mol'), E0=(216.4,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.02490224669972618, var=24.454414706883135, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 9.976265110848908"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HF_3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 9.976265110848908""", longDesc = """ -BM rule fitted to 1 training reactions at node HF_3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 9.976265110848908 """, ) entry( index = 9, - label = "HF_N-3COCdCddCtO2d->Ct", - kinetics = ArrheniusBM(A=(0.0403022,'m^3/(mol*s)'), n=2.1385, w0=(897333,'J/mol'), E0=(222764,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=7.327984587034131, var=218.62407586677293, Tref=1000.0, N=6, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 6 training reactions at node HF_N-3COCdCddCtO2d->Ct - Total Standard Deviation in ln(k): 48.05391781888977"""), + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(26.4943,'m^3/(mol*s)'), n=1.22463, w0=(858.5,'kJ/mol'), E0=(202.651,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node HF_N-3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 48.05391781888977""", + shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node HF_N-3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 48.05391781888977 +BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 10, - label = "HCl_3COCdCddCtO2d->Cd", - kinetics = ArrheniusBM(A=(1435.14,'m^3/(mol*s)'), n=0.679021, w0=(711000,'J/mol'), E0=(209355,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.01702258866269468, var=2.370517720324283, Tref=1000.0, N=12, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd',), comment="""BM rule fitted to 12 training reactions at node HCl_3COCdCddCtO2d->Cd - Total Standard Deviation in ln(k): 3.1293578192068905"""), + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(4.14111,'m^3/(mol*s)'), n=1.29695, w0=(858.5,'kJ/mol'), E0=(229.224,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node HCl_3COCdCddCtO2d->Cd -Total Standard Deviation in ln(k): 3.1293578192068905""", + shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 12 training reactions at node HCl_3COCdCddCtO2d->Cd -Total Standard Deviation in ln(k): 3.1293578192068905 +BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 11, - label = "HCl_N-3COCdCddCtO2d->Cd", - kinetics = ArrheniusBM(A=(170.285,'m^3/(mol*s)'), n=1.26128, w0=(720833,'J/mol'), E0=(218262,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.041735562822434034, var=5.376647654180947, Tref=1000.0, N=6, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd',), comment="""BM rule fitted to 6 training reactions at node HCl_N-3COCdCddCtO2d->Cd - Total Standard Deviation in ln(k): 4.75336260871227"""), + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F", + kinetics = ArrheniusBM(A=(2.27849,'m^3/(mol*s)'), n=1.65314, w0=(858.5,'kJ/mol'), E0=(267.218,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1181263725183278, var=20.134991404333217, Tref=1000.0, N=3, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F',), comment="""BM rule fitted to 3 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F + Total Standard Deviation in ln(k): 9.292453327655394"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node HCl_N-3COCdCddCtO2d->Cd -Total Standard Deviation in ln(k): 4.75336260871227""", + shortDesc = """BM rule fitted to 3 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F +Total Standard Deviation in ln(k): 9.292453327655394""", longDesc = """ -BM rule fitted to 6 training reactions at node HCl_N-3COCdCddCtO2d->Cd -Total Standard Deviation in ln(k): 4.75336260871227 +BM rule fitted to 3 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F +Total Standard Deviation in ln(k): 9.292453327655394 """, ) entry( index = 12, - label = "HBr_3COCdCddCtO2d->Ct", - kinetics = ArrheniusBM(A=(2e+06,'m^3/(mol*s)'), n=0, w0=(645500,'J/mol'), E0=(275727,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node HBr_3COCdCddCtO2d->Ct + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C", + kinetics = ArrheniusBM(A=(3.17276,'m^3/(mol*s)'), n=1.63179, w0=(858.5,'kJ/mol'), E0=(244.477,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HBr_3COCdCddCtO2d->Ct + shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node HBr_3COCdCddCtO2d->Ct +BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 13, - label = "HBr_N-3COCdCddCtO2d->Ct", - kinetics = ArrheniusBM(A=(1.16672e-05,'m^3/(mol*s)'), n=3.2052, w0=(673643,'J/mol'), E0=(194613,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.05501937785949342, var=23.39179645315067, Tref=1000.0, N=7, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 7 training reactions at node HBr_N-3COCdCddCtO2d->Ct - Total Standard Deviation in ln(k): 9.834154150812303"""), + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C", + kinetics = ArrheniusBM(A=(4.21211,'m^3/(mol*s)'), n=1.56677, w0=(858.5,'kJ/mol'), E0=(279.435,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0965432961962947, var=20.184873005890502, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C + Total Standard Deviation in ln(k): 9.249360331388786"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node HBr_N-3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 9.834154150812303""", + shortDesc = """BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C +Total Standard Deviation in ln(k): 9.249360331388786""", longDesc = """ -BM rule fitted to 7 training reactions at node HBr_N-3COCdCddCtO2d->Ct -Total Standard Deviation in ln(k): 9.834154150812303 +BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C +Total Standard Deviation in ln(k): 9.249360331388786 """, ) entry( index = 14, - label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(0.145694,'m^3/(mol*s)'), n=2.04868, w0=(858500,'J/mol'), E0=(265899,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.00906637076369402, var=20.10777890494391, Tref=1000.0, N=7, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 7 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R - Total Standard Deviation in ln(k): 9.01235234161528"""), + label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(12.2191,'m^3/(mol*s)'), n=1.4473, w0=(858.5,'kJ/mol'), E0=(294.534,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 9.01235234161528""", + shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 9.01235234161528 +BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 15, label = "HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd", - kinetics = ArrheniusBM(A=(0.430132,'m^3/(mol*s)'), n=1.71044, w0=(858500,'J/mol'), E0=(243799,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0002592053915667386, var=0.023805321282881098, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd',), comment="""BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd - Total Standard Deviation in ln(k): 0.3099613068852112"""), + kinetics = ArrheniusBM(A=(51.7395,'m^3/(mol*s)'), n=1.07494, w0=(858.5,'kJ/mol'), E0=(246.546,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07038556604361025, var=0.028808843118544165, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd',), comment="""BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd + Total Standard Deviation in ln(k): 0.5171152080743111"""), rank = 11, shortDesc = """BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd -Total Standard Deviation in ln(k): 0.3099613068852112""", +Total Standard Deviation in ln(k): 0.5171152080743111""", longDesc = """ BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd -Total Standard Deviation in ln(k): 0.3099613068852112 +Total Standard Deviation in ln(k): 0.5171152080743111 """, ) entry( index = 16, - label = "HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd", - kinetics = ArrheniusBM(A=(1.64483e+40,'m^3/(mol*s)'), n=-10.004, w0=(847000,'J/mol'), E0=(368699,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd + label = "HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R", + kinetics = ArrheniusBM(A=(52.9173,'m^3/(mol*s)'), n=1.09798, w0=(858.5,'kJ/mol'), E0=(248.605,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd + shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd +BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 17, - label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd", - kinetics = ArrheniusBM(A=(0.711846,'m^3/(mol*s)'), n=1.73819, w0=(858500,'J/mol'), E0=(236816,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.6286913328141925, var=14.469088428009858, Tref=1000.0, N=4, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd',), comment="""BM rule fitted to 4 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd - Total Standard Deviation in ln(k): 14.230414498937108"""), + label = "HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd", + kinetics = ArrheniusBM(A=(1.64483e+40,'m^3/(mol*s)'), n=-10.004, w0=(847,'kJ/mol'), E0=(367.576,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd -Total Standard Deviation in ln(k): 14.230414498937108""", + shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd -Total Standard Deviation in ln(k): 14.230414498937108 +BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 18, - label = "HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd", - kinetics = ArrheniusBM(A=(1.50125e-09,'m^3/(mol*s)'), n=4.53481, w0=(975000,'J/mol'), E0=(136930,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-4.227846444099074, var=40.86360846036479, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd',), comment="""BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd - Total Standard Deviation in ln(k): 23.437928526028873"""), + label = "HF_3COCdCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(1.56721e+32,'m^3/(mol*s)'), n=-7.40875, w0=(847,'kJ/mol'), E0=(355.078,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node HF_3COCdCddCtO2d->Ct + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd -Total Standard Deviation in ln(k): 23.437928526028873""", + shortDesc = """BM rule fitted to 1 training reactions at node HF_3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd -Total Standard Deviation in ln(k): 23.437928526028873 +BM rule fitted to 1 training reactions at node HF_3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 19, - label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R", - kinetics = ArrheniusBM(A=(55.9963,'m^3/(mol*s)'), n=1.07423, w0=(711000,'J/mol'), E0=(207294,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03317689213029003, var=3.30896533554926, Tref=1000.0, N=7, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R',), comment="""BM rule fitted to 7 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R - Total Standard Deviation in ln(k): 3.7300847294514337"""), + label = "HF_N-3COCdCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(7.15746e-06,'m^3/(mol*s)'), n=3.27904, w0=(897.333,'kJ/mol'), E0=(176.779,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.6829136876314708, var=127.63224188496864, Tref=1000.0, N=6, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 6 training reactions at node HF_N-3COCdCddCtO2d->Ct + Total Standard Deviation in ln(k): 26.876808706980242"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R -Total Standard Deviation in ln(k): 3.7300847294514337""", + shortDesc = """BM rule fitted to 6 training reactions at node HF_N-3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 26.876808706980242""", longDesc = """ -BM rule fitted to 7 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R -Total Standard Deviation in ln(k): 3.7300847294514337 +BM rule fitted to 6 training reactions at node HF_N-3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 26.876808706980242 """, ) entry( index = 20, - label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(3.67537e+06,'m^3/(mol*s)'), n=-0.427308, w0=(711000,'J/mol'), E0=(214377,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0011499404137086623, var=1.1478140395402414, Tref=1000.0, N=3, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R - Total Standard Deviation in ln(k): 2.1506839447115147"""), + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd", + kinetics = ArrheniusBM(A=(167.217,'m^3/(mol*s)'), n=1.01268, w0=(858.5,'kJ/mol'), E0=(234.437,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.3954564215730427, var=10.649708642214344, Tref=1000.0, N=4, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd',), comment="""BM rule fitted to 4 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd + Total Standard Deviation in ln(k): 10.048402582324789"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 2.1506839447115147""", + shortDesc = """BM rule fitted to 4 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd +Total Standard Deviation in ln(k): 10.048402582324789""", longDesc = """ -BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 2.1506839447115147 +BM rule fitted to 4 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd +Total Standard Deviation in ln(k): 10.048402582324789 """, ) entry( index = 21, - label = "HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R", - kinetics = ArrheniusBM(A=(0.869146,'m^3/(mol*s)'), n=2.05209, w0=(699500,'J/mol'), E0=(218809,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.005713380450709146, var=2.2234217355135737, Tref=1000.0, N=2, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R - Total Standard Deviation in ln(k): 3.0036442881083776"""), + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(206.949,'m^3/(mol*s)'), n=0.980812, w0=(858.5,'kJ/mol'), E0=(235.915,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.7409598738204388, var=13.196736814099648, Tref=1000.0, N=3, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 3 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 11.656934935642514"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R -Total Standard Deviation in ln(k): 3.0036442881083776""", + shortDesc = """BM rule fitted to 3 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.656934935642514""", longDesc = """ -BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R -Total Standard Deviation in ln(k): 3.0036442881083776 +BM rule fitted to 3 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.656934935642514 """, ) entry( index = 22, - label = "HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(2.13622e-08,'m^3/(mol*s)'), n=4.19281, w0=(763500,'J/mol'), E0=(185671,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=7.395944296303954, var=218.07838787030826, Tref=1000.0, N=2, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R - Total Standard Deviation in ln(k): 48.18765450187803"""), + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F", + kinetics = ArrheniusBM(A=(4.45081,'m^3/(mol*s)'), n=1.42123, w0=(858.5,'kJ/mol'), E0=(210.726,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.00864848764295419, var=2.188324134359652, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F',), comment="""BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F + Total Standard Deviation in ln(k): 2.98733151707349"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 48.18765450187803""", + shortDesc = """BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F +Total Standard Deviation in ln(k): 2.98733151707349""", longDesc = """ -BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 48.18765450187803 +BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F +Total Standard Deviation in ln(k): 2.98733151707349 """, ) entry( index = 23, - label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R", - kinetics = ArrheniusBM(A=(0.000199725,'m^3/(mol*s)'), n=2.85909, w0=(657000,'J/mol'), E0=(207374,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.10021767310317693, var=21.973824872916857, Tref=1000.0, N=4, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R',), comment="""BM rule fitted to 4 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R - Total Standard Deviation in ln(k): 9.649248767178477"""), + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(10.477,'m^3/(mol*s)'), n=1.29062, w0=(858.5,'kJ/mol'), E0=(214.73,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R -Total Standard Deviation in ln(k): 9.649248767178477""", + shortDesc = """BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R -Total Standard Deviation in ln(k): 9.649248767178477 +BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 24, - label = "HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(0.0802844,'m^3/(mol*s)'), n=2.08675, w0=(715250,'J/mol'), E0=(171483,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=6.892411430688644, var=181.88006960927544, Tref=1000.0, N=2, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R - Total Standard Deviation in ln(k): 44.35405912545515"""), + label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F", + kinetics = ArrheniusBM(A=(25.0352,'m^3/(mol*s)'), n=1.25316, w0=(858.5,'kJ/mol'), E0=(238.936,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F',), comment="""BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 44.35405912545515""", + shortDesc = """BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 44.35405912545515 +BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 25, - label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F", - kinetics = ArrheniusBM(A=(130.91,'m^3/(mol*s)'), n=1.02648, w0=(858500,'J/mol'), E0=(225552,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06024987956517272, var=6.694627063510916, Tref=1000.0, N=4, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F',), comment="""BM rule fitted to 4 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F - Total Standard Deviation in ln(k): 5.338428614935718"""), + label = "HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd", + kinetics = ArrheniusBM(A=(7.04118e-08,'m^3/(mol*s)'), n=3.98107, w0=(975,'kJ/mol'), E0=(139.627,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-3.8966013497491856, var=40.52401585746036, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd',), comment="""BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd + Total Standard Deviation in ln(k): 22.55229366378175"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F -Total Standard Deviation in ln(k): 5.338428614935718""", + shortDesc = """BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd +Total Standard Deviation in ln(k): 22.55229366378175""", longDesc = """ -BM rule fitted to 4 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F -Total Standard Deviation in ln(k): 5.338428614935718 +BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd +Total Standard Deviation in ln(k): 22.55229366378175 """, ) entry( index = 26, - label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F", - kinetics = ArrheniusBM(A=(0.112882,'m^3/(mol*s)'), n=2.08157, w0=(858500,'J/mol'), E0=(265942,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.01012307352917687, var=20.293111147497633, Tref=1000.0, N=3, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F',), comment="""BM rule fitted to 3 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F - Total Standard Deviation in ln(k): 9.056340537412042"""), + label = "HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd", + kinetics = ArrheniusBM(A=(7.80335e-09,'m^3/(mol*s)'), n=4.28272, w0=(975,'kJ/mol'), E0=(135.901,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd',), comment="""BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F -Total Standard Deviation in ln(k): 9.056340537412042""", + shortDesc = """BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F -Total Standard Deviation in ln(k): 9.056340537412042 +BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 27, - label = "HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R", - kinetics = ArrheniusBM(A=(52.9173,'m^3/(mol*s)'), n=1.09798, w0=(858500,'J/mol'), E0=(249103,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R + label = "HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd", + kinetics = ArrheniusBM(A=(0.109156,'m^3/(mol*s)'), n=1.86531, w0=(975,'kJ/mol'), E0=(171.326,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd',), comment="""BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R + shortDesc = """BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_3COCdCddCtO2d->Cd_Ext-3Cd-R +BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 28, - label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(0.707837,'m^3/(mol*s)'), n=1.7387, w0=(858500,'J/mol'), E0=(236903,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.7429514059337947, var=15.57170963752324, Tref=1000.0, N=3, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 3 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R - Total Standard Deviation in ln(k): 14.802723916912289"""), + label = "HCl", + kinetics = ArrheniusBM(A=(5.48856e-05,'m^3/(mol*s)'), n=3.0181, w0=(714.278,'kJ/mol'), E0=(162.505,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.0640153826859446, var=78.08557668548691, Tref=1000.0, N=18, data_mean=0.0, correlation='HCl',), comment="""BM rule fitted to 18 training reactions at node HCl + Total Standard Deviation in ln(k): 22.901019031728016"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 14.802723916912289""", + shortDesc = """BM rule fitted to 18 training reactions at node HCl +Total Standard Deviation in ln(k): 22.901019031728016""", longDesc = """ -BM rule fitted to 3 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 14.802723916912289 +BM rule fitted to 18 training reactions at node HCl +Total Standard Deviation in ln(k): 22.901019031728016 """, ) entry( index = 29, - label = "HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd", - kinetics = ArrheniusBM(A=(7.80335e-09,'m^3/(mol*s)'), n=4.28272, w0=(975000,'J/mol'), E0=(135013,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd',), comment="""BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HCl_3COCdCddCtO2d->Cd", + kinetics = ArrheniusBM(A=(8927.63,'m^3/(mol*s)'), n=0.40345, w0=(711,'kJ/mol'), E0=(209.763,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.14144903840385278, var=2.37892262192723, Tref=1000.0, N=12, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd',), comment="""BM rule fitted to 12 training reactions at node HCl_3COCdCddCtO2d->Cd + Total Standard Deviation in ln(k): 3.4474541465951307"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 12 training reactions at node HCl_3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 3.4474541465951307""", longDesc = """ -BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_4COCdCddCtO2d->Cdd -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 12 training reactions at node HCl_3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 3.4474541465951307 """, ) entry( index = 30, - label = "HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd", - kinetics = ArrheniusBM(A=(0.109156,'m^3/(mol*s)'), n=1.86531, w0=(975000,'J/mol'), E0=(170750,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd',), comment="""BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R", + kinetics = ArrheniusBM(A=(502.817,'m^3/(mol*s)'), n=0.747227, w0=(711,'kJ/mol'), E0=(207.958,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1764784684970972, var=3.3115852625941296, Tref=1000.0, N=7, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R',), comment="""BM rule fitted to 7 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R + Total Standard Deviation in ln(k): 4.0915823329287555"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R +Total Standard Deviation in ln(k): 4.0915823329287555""", longDesc = """ -BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R +Total Standard Deviation in ln(k): 4.0915823329287555 """, ) entry( index = 31, label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl", - kinetics = ArrheniusBM(A=(2713.63,'m^3/(mol*s)'), n=0.572028, w0=(711000,'J/mol'), E0=(208352,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.003225129163285609, var=3.412723312204887, Tref=1000.0, N=6, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl',), comment="""BM rule fitted to 6 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl - Total Standard Deviation in ln(k): 3.7115622365534726"""), + kinetics = ArrheniusBM(A=(24408.1,'m^3/(mol*s)'), n=0.242663, w0=(711,'kJ/mol'), E0=(208.95,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1534023098182822, var=3.4199111846926074, Tref=1000.0, N=6, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl',), comment="""BM rule fitted to 6 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl + Total Standard Deviation in ln(k): 4.092789894407894"""), rank = 11, shortDesc = """BM rule fitted to 6 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl -Total Standard Deviation in ln(k): 3.7115622365534726""", +Total Standard Deviation in ln(k): 4.092789894407894""", longDesc = """ BM rule fitted to 6 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl -Total Standard Deviation in ln(k): 3.7115622365534726 +Total Standard Deviation in ln(k): 4.092789894407894 """, ) entry( index = 32, - label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl", - kinetics = ArrheniusBM(A=(1.18057,'m^3/(mol*s)'), n=1.62936, w0=(711000,'J/mol'), E0=(219824,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R", + kinetics = ArrheniusBM(A=(25761.3,'m^3/(mol*s)'), n=0.211093, w0=(711,'kJ/mol'), E0=(206.552,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1695122552558417, var=13.236968003731597, Tref=1000.0, N=3, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R',), comment="""BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R + Total Standard Deviation in ln(k): 7.719666496521855"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R +Total Standard Deviation in ln(k): 7.719666496521855""", longDesc = """ -BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R +Total Standard Deviation in ln(k): 7.719666496521855 """, ) entry( index = 33, - label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(1.25612e+07,'m^3/(mol*s)'), n=-0.637747, w0=(711000,'J/mol'), E0=(215085,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(4061.07,'m^3/(mol*s)'), n=0.468608, w0=(711,'kJ/mol'), E0=(200.462,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.18985986566819624, var=36.555013946038976, Tref=1000.0, N=2, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 12.597811986024832"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 12.597811986024832""", longDesc = """ -BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 12.597811986024832 """, ) entry( index = 34, - label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C", - kinetics = ArrheniusBM(A=(1.1566e+06,'m^3/(mol*s)'), n=-0.375399, w0=(711000,'J/mol'), E0=(211963,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(0.0823032,'m^3/(mol*s)'), n=1.92336, w0=(711,'kJ/mol'), E0=(212.188,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C +BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 35, - label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(1.6085e+08,'m^3/(mol*s)'), n=-0.88707, w0=(711000,'J/mol'), E0=(212590,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(5.59096e+06,'m^3/(mol*s)'), n=-0.339093, w0=(711,'kJ/mol'), E0=(221.524,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C +BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 36, - label = "HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(40.7026,'m^3/(mol*s)'), n=1.65435, w0=(699500,'J/mol'), E0=(223829,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R + label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl", + kinetics = ArrheniusBM(A=(1.18057,'m^3/(mol*s)'), n=1.62936, w0=(711,'kJ/mol'), E0=(220.864,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R + shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R +BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_N-5R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 37, - label = "HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct", - kinetics = ArrheniusBM(A=(1.62705,'m^3/(mol*s)'), n=1.85266, w0=(699500,'J/mol'), E0=(213680,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(1.24269e+07,'m^3/(mol*s)'), n=-0.625235, w0=(711,'kJ/mol'), E0=(214.368,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.14676512464793026, var=1.1892566407540952, Tref=1000.0, N=3, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 2.554981220799192"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 2.554981220799192""", longDesc = """ -BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 2.554981220799192 """, ) entry( index = 38, - label = "HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct", - kinetics = ArrheniusBM(A=(1.09358e-06,'m^3/(mol*s)'), n=3.74071, w0=(827500,'J/mol'), E0=(114319,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct + label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(1.25612e+07,'m^3/(mol*s)'), n=-0.637747, w0=(711,'kJ/mol'), E0=(216.725,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct + shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct +BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 39, - label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C", - kinetics = ArrheniusBM(A=(1.18878,'m^3/(mol*s)'), n=1.76475, w0=(657000,'J/mol'), E0=(179631,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C + label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.1566e+06,'m^3/(mol*s)'), n=-0.375399, w0=(711,'kJ/mol'), E0=(213.154,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C +BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 40, - label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(0.239222,'m^3/(mol*s)'), n=1.96737, w0=(657000,'J/mol'), E0=(226782,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.01405662458527905, var=13.879295328941307, Tref=1000.0, N=3, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C',), comment="""BM rule fitted to 3 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C - Total Standard Deviation in ln(k): 7.503943906209868"""), + label = "HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.6085e+08,'m^3/(mol*s)'), n=-0.88707, w0=(711,'kJ/mol'), E0=(213.432,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C -Total Standard Deviation in ln(k): 7.503943906209868""", + shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C -Total Standard Deviation in ln(k): 7.503943906209868 +BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 41, - label = "HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd", - kinetics = ArrheniusBM(A=(6.29599,'m^3/(mol*s)'), n=1.45405, w0=(657000,'J/mol'), E0=(182401,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd',), comment="""BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HCl_N-3COCdCddCtO2d->Cd", + kinetics = ArrheniusBM(A=(3.52442e-47,'m^3/(mol*s)'), n=15.2891, w0=(720.833,'kJ/mol'), E0=(13.9624,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-6.381073649290554, var=105.4750823009359, Tref=1000.0, N=6, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd',), comment="""BM rule fitted to 6 training reactions at node HCl_N-3COCdCddCtO2d->Cd + Total Standard Deviation in ln(k): 36.62169060466086"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 6 training reactions at node HCl_N-3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 36.62169060466086""", longDesc = """ -BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 6 training reactions at node HCl_N-3COCdCddCtO2d->Cd +Total Standard Deviation in ln(k): 36.62169060466086 """, ) entry( index = 42, - label = "HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd", - kinetics = ArrheniusBM(A=(2.0193e-06,'m^3/(mol*s)'), n=3.68936, w0=(773500,'J/mol'), E0=(105799,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd',), comment="""BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R", + kinetics = ArrheniusBM(A=(23.9499,'m^3/(mol*s)'), n=1.57664, w0=(699.5,'kJ/mol'), E0=(220.022,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.11479703517840109, var=2.220048147829502, Tref=1000.0, N=2, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R + Total Standard Deviation in ln(k): 3.2754551443633115"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R +Total Standard Deviation in ln(k): 3.2754551443633115""", longDesc = """ -BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R +Total Standard Deviation in ln(k): 3.2754551443633115 """, ) entry( index = 43, - label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(148.811,'m^3/(mol*s)'), n=0.941619, w0=(858500,'J/mol'), E0=(215322,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.012824852924365986, var=24.354166144100567, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R - Total Standard Deviation in ln(k): 9.925578901029967"""), + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(40.7026,'m^3/(mol*s)'), n=1.65435, w0=(699.5,'kJ/mol'), E0=(224.765,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 9.925578901029967""", + shortDesc = """BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 9.925578901029967 +BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-3COCddCtO2d-R_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 44, - label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(4.14111,'m^3/(mol*s)'), n=1.29695, w0=(858500,'J/mol'), E0=(229024,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(3.0891e-21,'m^3/(mol*s)'), n=7.90019, w0=(763.5,'kJ/mol'), E0=(84.8721,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-9.186921148287965, var=217.58696518220182, Tref=1000.0, N=2, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 52.65422138116475"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 52.65422138116475""", longDesc = """ -BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 52.65422138116475 """, ) entry( index = 45, - label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C", - kinetics = ArrheniusBM(A=(3.17276,'m^3/(mol*s)'), n=1.63179, w0=(858500,'J/mol'), E0=(243320,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(1.62705,'m^3/(mol*s)'), n=1.85266, w0=(699.5,'kJ/mol'), E0=(214.967,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_5R!H->C +BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_3COCddCtO2d->Ct Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 46, - label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C", - kinetics = ArrheniusBM(A=(0.182995,'m^3/(mol*s)'), n=2.01011, w0=(858500,'J/mol'), E0=(278045,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.002781781410684276, var=20.479442798937797, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C - Total Standard Deviation in ln(k): 9.079261296313975"""), + label = "HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(1.09358e-06,'m^3/(mol*s)'), n=3.74071, w0=(827.5,'kJ/mol'), E0=(115.913,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C -Total Standard Deviation in ln(k): 9.079261296313975""", + shortDesc = """BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C -Total Standard Deviation in ln(k): 9.079261296313975 +BM rule fitted to 1 training reactions at node HCl_N-3COCdCddCtO2d->Cd_Ext-4COCdCddCtO2d-R_N-3COCddCtO2d->Ct +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 47, - label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F", - kinetics = ArrheniusBM(A=(0.138693,'m^3/(mol*s)'), n=1.88884, w0=(858500,'J/mol'), E0=(208822,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0030289162982661804, var=2.0738456968621537, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F',), comment="""BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F - Total Standard Deviation in ln(k): 2.8945998756167213"""), + label = "HBr", + kinetics = ArrheniusBM(A=(6.6953e-10,'m^3/(mol*s)'), n=4.46462, w0=(670.125,'kJ/mol'), E0=(161.234,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7769490982335523, var=71.60651871923542, Tref=1000.0, N=8, data_mean=0.0, correlation='HBr',), comment="""BM rule fitted to 8 training reactions at node HBr + Total Standard Deviation in ln(k): 18.916328943114383"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F -Total Standard Deviation in ln(k): 2.8945998756167213""", + shortDesc = """BM rule fitted to 8 training reactions at node HBr +Total Standard Deviation in ln(k): 18.916328943114383""", longDesc = """ -BM rule fitted to 2 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F -Total Standard Deviation in ln(k): 2.8945998756167213 +BM rule fitted to 8 training reactions at node HBr +Total Standard Deviation in ln(k): 18.916328943114383 """, ) entry( index = 48, - label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F", - kinetics = ArrheniusBM(A=(25.0352,'m^3/(mol*s)'), n=1.25316, w0=(858500,'J/mol'), E0=(238919,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F',), comment="""BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F + label = "HBr_3COCdCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(2e+06,'m^3/(mol*s)'), n=1.23855e-08, w0=(645.5,'kJ/mol'), E0=(276.822,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 1 training reactions at node HBr_3COCdCddCtO2d->Ct Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F + shortDesc = """BM rule fitted to 1 training reactions at node HBr_3COCdCddCtO2d->Ct Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_N-5R!H->F +BM rule fitted to 1 training reactions at node HBr_3COCdCddCtO2d->Ct Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 49, - label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R", - kinetics = ArrheniusBM(A=(2319.81,'m^3/(mol*s)'), n=0.57284, w0=(711000,'J/mol'), E0=(205932,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0037359137489393407, var=13.17307805141431, Tref=1000.0, N=3, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R',), comment="""BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R - Total Standard Deviation in ln(k): 7.285519601235778"""), + label = "HBr_N-3COCdCddCtO2d->Ct", + kinetics = ArrheniusBM(A=(4.35386e-09,'m^3/(mol*s)'), n=4.23233, w0=(673.643,'kJ/mol'), E0=(161.619,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7252249399811629, var=72.23265453066445, Tref=1000.0, N=7, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct',), comment="""BM rule fitted to 7 training reactions at node HBr_N-3COCdCddCtO2d->Ct + Total Standard Deviation in ln(k): 18.8603757763477"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R -Total Standard Deviation in ln(k): 7.285519601235778""", + shortDesc = """BM rule fitted to 7 training reactions at node HBr_N-3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 18.8603757763477""", longDesc = """ -BM rule fitted to 3 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R -Total Standard Deviation in ln(k): 7.285519601235778 +BM rule fitted to 7 training reactions at node HBr_N-3COCdCddCtO2d->Ct +Total Standard Deviation in ln(k): 18.8603757763477 """, ) entry( index = 50, - label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(5.59096e+06,'m^3/(mol*s)'), n=-0.339093, w0=(711000,'J/mol'), E0=(220112,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R", + kinetics = ArrheniusBM(A=(0.00276936,'m^3/(mol*s)'), n=2.5124, w0=(657,'kJ/mol'), E0=(207.548,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2728397829758924, var=35.358699550569156, Tref=1000.0, N=4, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R',), comment="""BM rule fitted to 4 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R + Total Standard Deviation in ln(k): 12.60631967116444"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R +Total Standard Deviation in ln(k): 12.60631967116444""", longDesc = """ -BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R +Total Standard Deviation in ln(k): 12.60631967116444 """, ) entry( index = 51, - label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R", - kinetics = ArrheniusBM(A=(14.4535,'m^3/(mol*s)'), n=1.42908, w0=(657000,'J/mol'), E0=(239925,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.019405123982718337, var=14.49726876971505, Tref=1000.0, N=2, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R',), comment="""BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R - Total Standard Deviation in ln(k): 7.681841348118741"""), + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.18878,'m^3/(mol*s)'), n=1.76475, w0=(657,'kJ/mol'), E0=(181.27,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R -Total Standard Deviation in ln(k): 7.681841348118741""", + shortDesc = """BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R -Total Standard Deviation in ln(k): 7.681841348118741 +BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 52, - label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(26.4943,'m^3/(mol*s)'), n=1.22463, w0=(858500,'J/mol'), E0=(202816,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(0.682723,'m^3/(mol*s)'), n=1.82397, w0=(657,'kJ/mol'), E0=(229.072,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.15537505922972966, var=37.58518162440205, Tref=1000.0, N=3, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C',), comment="""BM rule fitted to 3 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C + Total Standard Deviation in ln(k): 12.680769743504904"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C +Total Standard Deviation in ln(k): 12.680769743504904""", longDesc = """ -BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R_Ext-3COCdCddCtO2d-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C +Total Standard Deviation in ln(k): 12.680769743504904 """, ) entry( index = 53, - label = "HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(12.2191,'m^3/(mol*s)'), n=1.4473, w0=(858500,'J/mol'), E0=(293945,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R", + kinetics = ArrheniusBM(A=(11.1903,'m^3/(mol*s)'), n=1.45044, w0=(657,'kJ/mol'), E0=(249.23,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.9517481442553708, var=14.45822739136675, Tref=1000.0, N=2, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R',), comment="""BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R + Total Standard Deviation in ln(k): 12.52668962573185"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R +Total Standard Deviation in ln(k): 12.52668962573185""", longDesc = """ -BM rule fitted to 1 training reactions at node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_N-6R!H->F_N-5R!H->C_Ext-3COCdCddCtO2d-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R +Total Standard Deviation in ln(k): 12.52668962573185 """, ) entry( index = 54, - label = "HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(10.477,'m^3/(mol*s)'), n=1.29062, w0=(858500,'J/mol'), E0=(214595,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(0.882649,'m^3/(mol*s)'), n=1.68333, w0=(657,'kJ/mol'), E0=(221.222,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R + shortDesc = """BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node HF_N-3COCdCddCtO2d->Ct_3CdO2d->Cd_Ext-4COCdCddCtO2d-R_5R!H->F_Ext-4COCdCddCtO2d-R +BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 55, - label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(415.056,'m^3/(mol*s)'), n=0.819164, w0=(711000,'J/mol'), E0=(200058,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0015583992925488114, var=35.8340817495606, Tref=1000.0, N=2, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R - Total Standard Deviation in ln(k): 12.004575517732196"""), + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R", + kinetics = ArrheniusBM(A=(1.73679e-06,'m^3/(mol*s)'), n=3.56188, w0=(715.25,'kJ/mol'), E0=(130.344,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.2248323866313604, var=180.89200833193857, Tref=1000.0, N=2, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R + Total Standard Deviation in ln(k): 32.55293600533558"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 12.004575517732196""", + shortDesc = """BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 32.55293600533558""", longDesc = """ -BM rule fitted to 2 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R -Total Standard Deviation in ln(k): 12.004575517732196 +BM rule fitted to 2 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R +Total Standard Deviation in ln(k): 32.55293600533558 """, ) entry( index = 56, - label = "HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(0.882649,'m^3/(mol*s)'), n=1.68333, w0=(657000,'J/mol'), E0=(219941,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd", + kinetics = ArrheniusBM(A=(6.29599,'m^3/(mol*s)'), n=1.45405, w0=(657,'kJ/mol'), E0=(183.226,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd',), comment="""BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + shortDesc = """BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-3COCdCddO2d-R_N-5R!H->C_Ext-3COCdCddO2d-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R +BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_3COCdCddO2d->Cd Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 57, - label = "HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R", - kinetics = ArrheniusBM(A=(0.0823032,'m^3/(mol*s)'), n=1.92336, w0=(711000,'J/mol'), E0=(210237,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + label = "HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd", + kinetics = ArrheniusBM(A=(2.0193e-06,'m^3/(mol*s)'), n=3.68936, w0=(773.5,'kJ/mol'), E0=(107.088,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd',), comment="""BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R + shortDesc = """BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node HCl_3COCdCddCtO2d->Cd_Ext-3Cd-R_5R!H->Cl_Ext-3Cd-R_Ext-4COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R +BM rule fitted to 1 training reactions at node HBr_N-3COCdCddCtO2d->Ct_Ext-4COCdCddCtO2d-R_N-3COCdCddO2d->Cd Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/XY_elimination_hydroxyl/groups.py b/input/kinetics/families/XY_elimination_hydroxyl/groups.py index c36ed4c8af..8234406d77 100644 --- a/input/kinetics/families/XY_elimination_hydroxyl/groups.py +++ b/input/kinetics/families/XY_elimination_hydroxyl/groups.py @@ -94,22 +94,6 @@ kinetics = None, ) -entry( - index = 4, - label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_Ext-1C-R", - group = -""" -1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,S} -4 *5 O u0 r0 {2,S} {6,S} -5 *1 [Cl1s,Br1s] u0 r0 {3,S} -6 *6 H u0 r0 {4,S} -7 R!H ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - entry( index = 5, label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s", @@ -397,7 +381,6 @@ L2: Root_1R!H->C L3: Root_1R!H->C_5Br1sCl1sF1sH->H L3: Root_1R!H->C_N-5Br1sCl1sF1sH->H - L4: Root_1R!H->C_N-5Br1sCl1sF1sH->H_Ext-1C-R L4: Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s L5: Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R L6: Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_7R!H->O diff --git a/input/kinetics/families/XY_elimination_hydroxyl/rules.py b/input/kinetics/families/XY_elimination_hydroxyl/rules.py index 285fddcc8f..b8e8c6867b 100644 --- a/input/kinetics/families/XY_elimination_hydroxyl/rules.py +++ b/input/kinetics/families/XY_elimination_hydroxyl/rules.py @@ -9,52 +9,37 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(8.29471e-53,'s^-1'), n=19.0642, w0=(1.25393e+06,'J/mol'), E0=(-11777.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6030706655901165, var=48.63557807331129, Tref=1000.0, N=14, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 14 training reactions at node Root - Total Standard Deviation in ln(k): 15.496117553334454"""), + kinetics = ArrheniusBM(A=(0.00285451,'s^-1'), n=4.62568, w0=(1253.93,'kJ/mol'), E0=(135.843,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3917696014098424, var=52.52930589142705, Tref=1000.0, N=14, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 14 training reactions at node Root + Total Standard Deviation in ln(k): 15.514084980998286"""), rank = 11, shortDesc = """BM rule fitted to 14 training reactions at node Root -Total Standard Deviation in ln(k): 15.496117553334454""", +Total Standard Deviation in ln(k): 15.514084980998286""", longDesc = """ BM rule fitted to 14 training reactions at node Root -Total Standard Deviation in ln(k): 15.496117553334454 +Total Standard Deviation in ln(k): 15.514084980998286 """, ) entry( index = 2, label = "Root_1R!H->C", - kinetics = ArrheniusBM(A=(786687,'s^-1'), n=2.06826, w0=(1.22572e+06,'J/mol'), E0=(186848,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06572426672533703, var=35.397976975874734, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R!H->C',), comment="""BM rule fitted to 9 training reactions at node Root_1R!H->C - Total Standard Deviation in ln(k): 12.092548062853473"""), + kinetics = ArrheniusBM(A=(3.64531e+07,'s^-1'), n=1.71728, w0=(1225.72,'kJ/mol'), E0=(193.249,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5855571181388681, var=35.63933279604604, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R!H->C',), comment="""BM rule fitted to 9 training reactions at node Root_1R!H->C + Total Standard Deviation in ln(k): 13.439254314964856"""), rank = 11, shortDesc = """BM rule fitted to 9 training reactions at node Root_1R!H->C -Total Standard Deviation in ln(k): 12.092548062853473""", +Total Standard Deviation in ln(k): 13.439254314964856""", longDesc = """ BM rule fitted to 9 training reactions at node Root_1R!H->C -Total Standard Deviation in ln(k): 12.092548062853473 +Total Standard Deviation in ln(k): 13.439254314964856 """, ) entry( index = 3, - label = "Root_N-1R!H->C", - kinetics = ArrheniusBM(A=(3.36992e+13,'s^-1'), n=-0.177525, w0=(1.3047e+06,'J/mol'), E0=(113716,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06700689405116313, var=2.0097828678992498, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R!H->C - Total Standard Deviation in ln(k): 3.0104080169355436"""), - rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R!H->C -Total Standard Deviation in ln(k): 3.0104080169355436""", - longDesc = -""" -BM rule fitted to 5 training reactions at node Root_N-1R!H->C -Total Standard Deviation in ln(k): 3.0104080169355436 -""", -) - -entry( - index = 4, label = "Root_1R!H->C_5Br1sCl1sF1sH->H", - kinetics = ArrheniusBM(A=(68453,'s^-1'), n=2.17099, w0=(1.1725e+06,'J/mol'), E0=(282524,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_5Br1sCl1sF1sH->H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_5Br1sCl1sF1sH->H + kinetics = ArrheniusBM(A=(68453,'s^-1'), n=2.17099, w0=(1172.5,'kJ/mol'), E0=(283.281,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_5Br1sCl1sF1sH->H',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_5Br1sCl1sF1sH->H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_5Br1sCl1sF1sH->H @@ -67,286 +52,286 @@ ) entry( - index = 5, + index = 4, label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H", - kinetics = ArrheniusBM(A=(2.25497e+12,'s^-1'), n=0.192523, w0=(1.23238e+06,'J/mol'), E0=(188273,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03627415907183131, var=5.083062161268406, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H - Total Standard Deviation in ln(k): 4.610946119247431"""), + kinetics = ArrheniusBM(A=(2.17278e+10,'s^-1'), n=0.963056, w0=(1232.38,'kJ/mol'), E0=(188.081,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7392837992584066, var=5.123657724233152, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H + Total Standard Deviation in ln(k): 6.395314678574009"""), rank = 11, shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H -Total Standard Deviation in ln(k): 4.610946119247431""", +Total Standard Deviation in ln(k): 6.395314678574009""", longDesc = """ BM rule fitted to 8 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H -Total Standard Deviation in ln(k): 4.610946119247431 +Total Standard Deviation in ln(k): 6.395314678574009 +""", +) + +entry( + index = 5, + label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s", + kinetics = ArrheniusBM(A=(7.67554e+10,'s^-1'), n=0.7707, w0=(1276,'kJ/mol'), E0=(187.082,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.772164474828081, var=7.843904779608195, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s + Total Standard Deviation in ln(k): 7.554767654321687"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s +Total Standard Deviation in ln(k): 7.554767654321687""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s +Total Standard Deviation in ln(k): 7.554767654321687 """, ) entry( index = 6, - label = "Root_N-1R!H->C_5Br1sCl1sF1sH->F1s", - kinetics = ArrheniusBM(A=(3.91271e+15,'s^-1'), n=-0.91308, w0=(1.3745e+06,'J/mol'), E0=(113186,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09110474360371991, var=4.490802463962393, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_5Br1sCl1sF1sH->F1s',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s - Total Standard Deviation in ln(k): 4.477243445960722"""), + label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R", + kinetics = ArrheniusBM(A=(9.47486e+10,'s^-1'), n=0.762169, w0=(1276,'kJ/mol'), E0=(190.024,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6752920127042139, var=10.54390371806868, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R + Total Standard Deviation in ln(k): 8.206364594802137"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s -Total Standard Deviation in ln(k): 4.477243445960722""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R +Total Standard Deviation in ln(k): 8.206364594802137""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s -Total Standard Deviation in ln(k): 4.477243445960722 +BM rule fitted to 5 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R +Total Standard Deviation in ln(k): 8.206364594802137 """, ) entry( index = 7, - label = "Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s", - kinetics = ArrheniusBM(A=(1.46638e+11,'s^-1'), n=0.708452, w0=(1.2e+06,'J/mol'), E0=(116018,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0002077660778895548, var=2.128133909944111, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s - Total Standard Deviation in ln(k): 2.925054615266597"""), + label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_7R!H->O", + kinetics = ArrheniusBM(A=(1.30828e+07,'s^-1'), n=1.83354, w0=(1276,'kJ/mol'), E0=(200.292,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.49335582114639515, var=20.078174816455903, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_7R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_7R!H->O + Total Standard Deviation in ln(k): 10.222540027456574"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s -Total Standard Deviation in ln(k): 2.925054615266597""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_7R!H->O +Total Standard Deviation in ln(k): 10.222540027456574""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s -Total Standard Deviation in ln(k): 2.925054615266597 +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_7R!H->O +Total Standard Deviation in ln(k): 10.222540027456574 """, ) entry( index = 8, - label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.5706e+11,'s^-1'), n=0.715494, w0=(1.276e+06,'J/mol'), E0=(231823,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_Ext-1C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O", + kinetics = ArrheniusBM(A=(4.26241e+10,'s^-1'), n=0.884589, w0=(1276,'kJ/mol'), E0=(175.737,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7509730348638922, var=0.7499895236794094, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O + Total Standard Deviation in ln(k): 3.623006300954139"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O +Total Standard Deviation in ln(k): 3.623006300954139""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_Ext-1C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O +Total Standard Deviation in ln(k): 3.623006300954139 """, ) entry( index = 9, - label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s", - kinetics = ArrheniusBM(A=(5.80016e+14,'s^-1'), n=-0.567338, w0=(1.276e+06,'J/mol'), E0=(183244,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07747427306529306, var=2.173071636799296, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s - Total Standard Deviation in ln(k): 3.149907515166377"""), + label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C", + kinetics = ArrheniusBM(A=(8.86023e+09,'s^-1'), n=1.0283, w0=(1276,'kJ/mol'), E0=(173.571,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7239647048627136, var=0.5241804487032486, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C + Total Standard Deviation in ln(k): 3.2704411513231233"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s -Total Standard Deviation in ln(k): 3.149907515166377""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C +Total Standard Deviation in ln(k): 3.2704411513231233""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s -Total Standard Deviation in ln(k): 3.149907515166377 +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C +Total Standard Deviation in ln(k): 3.2704411513231233 """, ) entry( index = 10, - label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s", - kinetics = ArrheniusBM(A=(3.9456e+10,'s^-1'), n=0.819032, w0=(1.1015e+06,'J/mol'), E0=(191246,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00032049782896238706, var=0.9987135204554455, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s - Total Standard Deviation in ln(k): 2.0042504079825347"""), + label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C_Ext-2C-R", + kinetics = ArrheniusBM(A=(1.98542e+10,'s^-1'), n=0.978818, w0=(1276,'kJ/mol'), E0=(179.69,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C_Ext-2C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s -Total Standard Deviation in ln(k): 2.0042504079825347""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s -Total Standard Deviation in ln(k): 2.0042504079825347 +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 11, - label = "Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_7R!H->C", - kinetics = ArrheniusBM(A=(5.29418e+10,'s^-1'), n=0.745914, w0=(1.3745e+06,'J/mol'), E0=(117272,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_7R!H->C + label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_N-Sp-7BrCClFINPSSi-2C", + kinetics = ArrheniusBM(A=(1.52349e+10,'s^-1'), n=1.11612, w0=(1276,'kJ/mol'), E0=(175.513,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_N-Sp-7BrCClFINPSSi-2C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_N-Sp-7BrCClFINPSSi-2C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_7R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_N-Sp-7BrCClFINPSSi-2C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_7R!H->C +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_N-Sp-7BrCClFINPSSi-2C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 12, - label = "Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(6.77496e+17,'s^-1'), n=-1.58758, w0=(1.3745e+06,'J/mol'), E0=(116506,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.030405532278326947, var=15.727862887171884, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C - Total Standard Deviation in ln(k): 8.026848298408312"""), + label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s", + kinetics = ArrheniusBM(A=(2.2943e+08,'s^-1'), n=1.63527, w0=(1101.5,'kJ/mol'), E0=(190.24,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6304504151364015, var=1.0798359331316199, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s + Total Standard Deviation in ln(k): 3.6672698218446667"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C -Total Standard Deviation in ln(k): 8.026848298408312""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s +Total Standard Deviation in ln(k): 3.6672698218446667""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C -Total Standard Deviation in ln(k): 8.026848298408312 +BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s +Total Standard Deviation in ln(k): 3.6672698218446667 """, ) entry( index = 13, - label = "Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_5Br1sCl1sH->Cl1s", - kinetics = ArrheniusBM(A=(3.42848e+09,'s^-1'), n=1.33002, w0=(1.227e+06,'J/mol'), E0=(125091,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_5Br1sCl1sH->Cl1s',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_5Br1sCl1sH->Cl1s + label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_5Br1sCl1s->Cl1s", + kinetics = ArrheniusBM(A=(1.20378e+08,'s^-1'), n=1.70445, w0=(1128.5,'kJ/mol'), E0=(192.038,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_5Br1sCl1s->Cl1s',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_5Br1sCl1s->Cl1s Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_5Br1sCl1sH->Cl1s + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_5Br1sCl1s->Cl1s Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_5Br1sCl1sH->Cl1s +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_5Br1sCl1s->Cl1s Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 14, - label = "Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_N-5Br1sCl1sH->Cl1s", - kinetics = ArrheniusBM(A=(4.74683e+09,'s^-1'), n=1.36442, w0=(1.173e+06,'J/mol'), E0=(121189,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_N-5Br1sCl1sH->Cl1s',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_N-5Br1sCl1sH->Cl1s + label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_N-5Br1sCl1s->Cl1s", + kinetics = ArrheniusBM(A=(3.23964e+08,'s^-1'), n=1.60341, w0=(1074.5,'kJ/mol'), E0=(188.115,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_N-5Br1sCl1s->Cl1s',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_N-5Br1sCl1s->Cl1s Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_N-5Br1sCl1sH->Cl1s + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_N-5Br1sCl1s->Cl1s Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_N-5Br1sCl1sH->Cl1s +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_N-5Br1sCl1s->Cl1s Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 15, - label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R", - kinetics = ArrheniusBM(A=(4.9833e+15,'s^-1'), n=-0.802106, w0=(1.276e+06,'J/mol'), E0=(186956,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08107442052799871, var=3.1845085066262686, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R - Total Standard Deviation in ln(k): 3.7811926598735495"""), + label = "Root_N-1R!H->C", + kinetics = ArrheniusBM(A=(3.84885e+11,'s^-1'), n=0.600381, w0=(1304.7,'kJ/mol'), E0=(114.086,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9242126708875531, var=2.1145753649170893, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R!H->C + Total Standard Deviation in ln(k): 5.237343854331067"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R -Total Standard Deviation in ln(k): 3.7811926598735495""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R!H->C +Total Standard Deviation in ln(k): 5.237343854331067""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R -Total Standard Deviation in ln(k): 3.7811926598735495 +BM rule fitted to 5 training reactions at node Root_N-1R!H->C +Total Standard Deviation in ln(k): 5.237343854331067 """, ) entry( index = 16, - label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_5Br1sCl1s->Cl1s", - kinetics = ArrheniusBM(A=(1.20378e+08,'s^-1'), n=1.70445, w0=(1.1285e+06,'J/mol'), E0=(197060,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_5Br1sCl1s->Cl1s',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_5Br1sCl1s->Cl1s - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H->C_5Br1sCl1sF1sH->F1s", + kinetics = ArrheniusBM(A=(3.11215e+13,'s^-1'), n=-0.0659839, w0=(1374.5,'kJ/mol'), E0=(113.9,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.0226815513193352, var=5.125801261421659, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_5Br1sCl1sF1sH->F1s',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s + Total Standard Deviation in ln(k): 7.1083184550979075"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_5Br1sCl1s->Cl1s -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s +Total Standard Deviation in ln(k): 7.1083184550979075""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_5Br1sCl1s->Cl1s -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s +Total Standard Deviation in ln(k): 7.1083184550979075 """, ) entry( index = 17, - label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_N-5Br1sCl1s->Cl1s", - kinetics = ArrheniusBM(A=(3.23964e+08,'s^-1'), n=1.60341, w0=(1.0745e+06,'J/mol'), E0=(193601,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_N-5Br1sCl1s->Cl1s',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_N-5Br1sCl1s->Cl1s + label = "Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_7R!H->C", + kinetics = ArrheniusBM(A=(5.29418e+10,'s^-1'), n=0.745914, w0=(1374.5,'kJ/mol'), E0=(108.877,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_N-5Br1sCl1s->Cl1s + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_N-5Br1sCl1sF1s->F1s_N-5Br1sCl1s->Cl1s +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 18, - label = "Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C_Ext-2C-R", - kinetics = ArrheniusBM(A=(6.14547e+10,'s^-1'), n=0.631481, w0=(1.3745e+06,'J/mol'), E0=(98182.3,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C_Ext-2C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(5.65824e+14,'s^-1'), n=-0.436116, w0=(1374.5,'kJ/mol'), E0=(116.081,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9927400314419011, var=19.60363129417426, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.37048434634411"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C_Ext-2C-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.37048434634411""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C_Ext-2C-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.37048434634411 """, ) entry( index = 19, - label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_7R!H->O", - kinetics = ArrheniusBM(A=(2.6978e+09,'s^-1'), n=1.11971, w0=(1.276e+06,'J/mol'), E0=(193858,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_7R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_7R!H->O + label = "Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C_Ext-2C-R", + kinetics = ArrheniusBM(A=(6.14547e+10,'s^-1'), n=0.631481, w0=(1374.5,'kJ/mol'), E0=(87.4383,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C_Ext-2C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_7R!H->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C_Ext-2C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_7R!H->O +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_5Br1sCl1sF1sH->F1s_Ext-2C-R_N-7R!H->C_Ext-2C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 20, - label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O", - kinetics = ArrheniusBM(A=(1.97392e+12,'s^-1'), n=0.222289, w0=(1.276e+06,'J/mol'), E0=(175596,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.028034265391885454, var=0.7275535203596748, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O - Total Standard Deviation in ln(k): 1.7804116779216648"""), + label = "Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s", + kinetics = ArrheniusBM(A=(4.91718e+09,'s^-1'), n=1.32259, w0=(1200,'kJ/mol'), E0=(116.765,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7915497219668105, var=2.215712995420175, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s + Total Standard Deviation in ln(k): 4.972920933704612"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O -Total Standard Deviation in ln(k): 1.7804116779216648""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s +Total Standard Deviation in ln(k): 4.972920933704612""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O -Total Standard Deviation in ln(k): 1.7804116779216648 +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s +Total Standard Deviation in ln(k): 4.972920933704612 """, ) entry( index = 21, - label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C", - kinetics = ArrheniusBM(A=(2.39251e+11,'s^-1'), n=0.443131, w0=(1.276e+06,'J/mol'), E0=(173250,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0002426586333114885, var=0.5095614775048485, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C - Total Standard Deviation in ln(k): 1.4316612619170346"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C -Total Standard Deviation in ln(k): 1.4316612619170346""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C -Total Standard Deviation in ln(k): 1.4316612619170346 -""", -) - -entry( - index = 22, - label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_N-Sp-7BrCClFINPSSi-2C", - kinetics = ArrheniusBM(A=(1.52349e+10,'s^-1'), n=1.11612, w0=(1.276e+06,'J/mol'), E0=(182141,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_N-Sp-7BrCClFINPSSi-2C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_N-Sp-7BrCClFINPSSi-2C + label = "Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_5Br1sCl1sH->Cl1s", + kinetics = ArrheniusBM(A=(3.42848e+09,'s^-1'), n=1.33002, w0=(1227,'kJ/mol'), E0=(118.674,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_5Br1sCl1sH->Cl1s',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_5Br1sCl1sH->Cl1s Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_N-Sp-7BrCClFINPSSi-2C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_5Br1sCl1sH->Cl1s Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_N-Sp-7BrCClFINPSSi-2C +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_5Br1sCl1sH->Cl1s Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 23, - label = "Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C_Ext-2C-R", - kinetics = ArrheniusBM(A=(1.98542e+10,'s^-1'), n=0.978818, w0=(1.276e+06,'J/mol'), E0=(185739,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C_Ext-2C-R + index = 22, + label = "Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_N-5Br1sCl1sH->Cl1s", + kinetics = ArrheniusBM(A=(4.74683e+09,'s^-1'), n=1.36442, w0=(1173,'kJ/mol'), E0=(114.427,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_N-5Br1sCl1sH->Cl1s',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_N-5Br1sCl1sH->Cl1s Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C_Ext-2C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_N-5Br1sCl1sH->Cl1s Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C_Ext-2C-R +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-5Br1sCl1sF1sH->F1s_N-5Br1sCl1sH->Cl1s Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/halocarbene_CO_dimerization/rules.py b/input/kinetics/families/halocarbene_CO_dimerization/rules.py index c6564cae62..45852c9009 100644 --- a/input/kinetics/families/halocarbene_CO_dimerization/rules.py +++ b/input/kinetics/families/halocarbene_CO_dimerization/rules.py @@ -9,22 +9,22 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(3.0167e+12,'s^-1'), n=0.69017, w0=(565500,'J/mol'), E0=(29646.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.31104427838457743, var=1.5609888446572742, Tref=1000.0, N=3, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 3 training reactions at node Root - Total Standard Deviation in ln(k): 3.2862250545585434"""), + kinetics = ArrheniusBM(A=(1.7198e+11,'s^-1'), n=1.14926, w0=(565.5,'kJ/mol'), E0=(30.9354,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.011316853405667404, var=1.7060578878139843, Tref=1000.0, N=3, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 3 training reactions at node Root + Total Standard Deviation in ln(k): 2.6469420990431853"""), rank = 11, shortDesc = """BM rule fitted to 3 training reactions at node Root -Total Standard Deviation in ln(k): 3.2862250545585434""", +Total Standard Deviation in ln(k): 2.6469420990431853""", longDesc = """ BM rule fitted to 3 training reactions at node Root -Total Standard Deviation in ln(k): 3.2862250545585434 +Total Standard Deviation in ln(k): 2.6469420990431853 """, ) entry( index = 2, label = "RFC=C=O", - kinetics = ArrheniusBM(A=(6.62099e+12,'s^-1'), n=0.640083, w0=(565500,'J/mol'), E0=(41536.4,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='RFC=C=O',), comment="""BM rule fitted to 1 training reactions at node RFC=C=O + kinetics = ArrheniusBM(A=(7.15699e+14,'s^-1'), n=0.0573689, w0=(565.5,'kJ/mol'), E0=(38.5982,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='RFC=C=O',), comment="""BM rule fitted to 1 training reactions at node RFC=C=O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node RFC=C=O @@ -39,7 +39,7 @@ entry( index = 3, label = "RClC=C=O", - kinetics = ArrheniusBM(A=(6.43849e+12,'s^-1'), n=0.705824, w0=(565500,'J/mol'), E0=(78398.2,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='RClC=C=O',), comment="""BM rule fitted to 1 training reactions at node RClC=C=O + kinetics = ArrheniusBM(A=(6.43849e+12,'s^-1'), n=0.705824, w0=(565.5,'kJ/mol'), E0=(75.4297,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='RClC=C=O',), comment="""BM rule fitted to 1 training reactions at node RClC=C=O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node RClC=C=O @@ -54,7 +54,7 @@ entry( index = 4, label = "RBrC=C=O", - kinetics = ArrheniusBM(A=(7.3531e+12,'s^-1'), n=0.729529, w0=(565500,'J/mol'), E0=(56550,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='RBrC=C=O',), comment="""BM rule fitted to 1 training reactions at node RBrC=C=O + kinetics = ArrheniusBM(A=(7.3531e+12,'s^-1'), n=0.729529, w0=(565.5,'kJ/mol'), E0=(79.3223,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='RBrC=C=O',), comment="""BM rule fitted to 1 training reactions at node RBrC=C=O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node RBrC=C=O diff --git a/input/kinetics/families/halocarbene_recombination/rules.py b/input/kinetics/families/halocarbene_recombination/rules.py index aa05298f8b..4a8e8e24ce 100644 --- a/input/kinetics/families/halocarbene_recombination/rules.py +++ b/input/kinetics/families/halocarbene_recombination/rules.py @@ -9,52 +9,37 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(75605.2,'m^3/(mol*s)'), n=0.682327, w0=(183269,'J/mol'), E0=(87511.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05457040371156418, var=2.6382609270530293, Tref=1000.0, N=13, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 13 training reactions at node Root - Total Standard Deviation in ln(k): 3.3933474828999826"""), + kinetics = ArrheniusBM(A=(105316,'m^3/(mol*s)'), n=0.635901, w0=(183.269,'kJ/mol'), E0=(88.5797,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09478083976984558, var=0.6936703555024497, Tref=1000.0, N=13, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 13 training reactions at node Root + Total Standard Deviation in ln(k): 1.9078240124162698"""), rank = 11, shortDesc = """BM rule fitted to 13 training reactions at node Root -Total Standard Deviation in ln(k): 3.3933474828999826""", +Total Standard Deviation in ln(k): 1.9078240124162698""", longDesc = """ BM rule fitted to 13 training reactions at node Root -Total Standard Deviation in ln(k): 3.3933474828999826 +Total Standard Deviation in ln(k): 1.9078240124162698 """, ) entry( index = 2, label = "Root_3R->H", - kinetics = ArrheniusBM(A=(0.00565551,'m^3/(mol*s)'), n=1.68897, w0=(205500,'J/mol'), E0=(20550,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.936386579929548, var=929.3177971072018, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H - Total Standard Deviation in ln(k): 65.97906870509816"""), + kinetics = ArrheniusBM(A=(0.00482768,'m^3/(mol*s)'), n=1.71263, w0=(205.5,'kJ/mol'), E0=(20.55,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1781102561419967, var=959.4770686989515, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->H',), comment="""BM rule fitted to 2 training reactions at node Root_3R->H + Total Standard Deviation in ln(k): 65.05760076906172"""), rank = 11, shortDesc = """BM rule fitted to 2 training reactions at node Root_3R->H -Total Standard Deviation in ln(k): 65.97906870509816""", +Total Standard Deviation in ln(k): 65.05760076906172""", longDesc = """ BM rule fitted to 2 training reactions at node Root_3R->H -Total Standard Deviation in ln(k): 65.97906870509816 +Total Standard Deviation in ln(k): 65.05760076906172 """, ) entry( index = 3, - label = "Root_N-3R->H", - kinetics = ArrheniusBM(A=(63154.2,'m^3/(mol*s)'), n=0.705896, w0=(179227,'J/mol'), E0=(87072.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05927841061078631, var=2.2907909046545187, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H - Total Standard Deviation in ln(k): 3.1831792292503716"""), - rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H -Total Standard Deviation in ln(k): 3.1831792292503716""", - longDesc = -""" -BM rule fitted to 11 training reactions at node Root_N-3R->H -Total Standard Deviation in ln(k): 3.1831792292503716 -""", -) - -entry( - index = 4, label = "Root_3R->H_2Br1sCl1sF1s->F1s", - kinetics = ArrheniusBM(A=(2.75,'m^3/(mol*s)'), n=-0.32, w0=(205500,'J/mol'), E0=(20550,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_2Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_2Br1sCl1sF1s->F1s + kinetics = ArrheniusBM(A=(2.75,'m^3/(mol*s)'), n=-0.32, w0=(205.5,'kJ/mol'), E0=(137.257,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_2Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_2Br1sCl1sF1s->F1s Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_2Br1sCl1sF1s->F1s @@ -67,9 +52,9 @@ ) entry( - index = 5, + index = 4, label = "Root_3R->H_N-2Br1sCl1sF1s->F1s", - kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=0, w0=(205500,'J/mol'), E0=(20550,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-2Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_N-2Br1sCl1sF1s->F1s + kinetics = ArrheniusBM(A=(1e+08,'m^3/(mol*s)'), n=-3.9067e-08, w0=(205.5,'kJ/mol'), E0=(74.2853,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-2Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 1 training reactions at node Root_3R->H_N-2Br1sCl1sF1s->F1s Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->H_N-2Br1sCl1sF1s->F1s @@ -81,272 +66,287 @@ """, ) +entry( + index = 5, + label = "Root_N-3R->H", + kinetics = ArrheniusBM(A=(87090.7,'m^3/(mol*s)'), n=0.660775, w0=(179.227,'kJ/mol'), E0=(88.1566,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09352226906501894, var=0.3127676357143438, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->H',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R->H + Total Standard Deviation in ln(k): 1.3561413451238655"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R->H +Total Standard Deviation in ln(k): 1.3561413451238655""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_N-3R->H +Total Standard Deviation in ln(k): 1.3561413451238655 +""", +) + entry( index = 6, label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R", - kinetics = ArrheniusBM(A=(6912.66,'m^3/(mol*s)'), n=0.88362, w0=(175000,'J/mol'), E0=(74275.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.022519973100929, var=8.723497440193778, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R - Total Standard Deviation in ln(k): 11.002807282955068"""), + kinetics = ArrheniusBM(A=(128827,'m^3/(mol*s)'), n=0.469398, w0=(175,'kJ/mol'), E0=(77.0552,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.009898522871762284, var=0.3372166703721302, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R + Total Standard Deviation in ln(k): 1.189027535795669"""), rank = 11, shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 11.002807282955068""", +Total Standard Deviation in ln(k): 1.189027535795669""", longDesc = """ BM rule fitted to 6 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R -Total Standard Deviation in ln(k): 11.002807282955068 +Total Standard Deviation in ln(k): 1.189027535795669 """, ) entry( index = 7, - label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s", - kinetics = ArrheniusBM(A=(1.58997e+07,'m^3/(mol*s)'), n=0, w0=(163500,'J/mol'), E0=(16350,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=5.516371693678081e-17, var=0.00031645152361524197, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_2Br1sCl1sF1s->Cl1s',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s - Total Standard Deviation in ln(k): 0.035662401481539555"""), + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(285822,'m^3/(mol*s)'), n=0.494398, w0=(173,'kJ/mol'), E0=(99.7128,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5345454069444686, var=2.9622770268594745, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 4.7934819272896565"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s -Total Standard Deviation in ln(k): 0.035662401481539555""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 4.7934819272896565""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s -Total Standard Deviation in ln(k): 0.035662401481539555 +BM rule fitted to 4 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 4.7934819272896565 """, ) entry( index = 8, - label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s", - kinetics = ArrheniusBM(A=(7460.27,'m^3/(mol*s)'), n=0.971709, w0=(198167,'J/mol'), E0=(19816.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04072871657116345, var=1.1710208520609804, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s - Total Standard Deviation in ln(k): 2.2717317995321182"""), + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s", + kinetics = ArrheniusBM(A=(0.00976185,'m^3/(mol*s)'), n=2.64543, w0=(173,'kJ/mol'), E0=(60.0344,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.24524072153041726, var=3.368891203868511, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s + Total Standard Deviation in ln(k): 4.2957816346285345"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s -Total Standard Deviation in ln(k): 2.2717317995321182""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s +Total Standard Deviation in ln(k): 4.2957816346285345""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s -Total Standard Deviation in ln(k): 2.2717317995321182 +BM rule fitted to 3 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s +Total Standard Deviation in ln(k): 4.2957816346285345 """, ) entry( index = 9, - label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(0.688205,'m^3/(mol*s)'), n=2.10503, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.04071303363488713, var=4.525941154293647, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 4.367219472194393"""), + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br", + kinetics = ArrheniusBM(A=(0.000635481,'m^3/(mol*s)'), n=2.96807, w0=(173,'kJ/mol'), E0=(63.7234,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 4.367219472194393""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 4.367219472194393 +BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 10, - label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C", - kinetics = ArrheniusBM(A=(1030.64,'m^3/(mol*s)'), n=1.11337, w0=(179000,'J/mol'), E0=(71471.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.959163457932656, var=17.937199025784615, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C - Total Standard Deviation in ln(k): 13.413041516348061"""), + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br", + kinetics = ArrheniusBM(A=(0.0386382,'m^3/(mol*s)'), n=2.48543, w0=(173,'kJ/mol'), E0=(60.0344,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.08388401003596499, var=10.980821498669028, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br + Total Standard Deviation in ln(k): 6.85391914535648"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 13.413041516348061""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br +Total Standard Deviation in ln(k): 6.85391914535648""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C -Total Standard Deviation in ln(k): 13.413041516348061 +BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br +Total Standard Deviation in ln(k): 6.85391914535648 """, ) entry( index = 11, - label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl", - kinetics = ArrheniusBM(A=(1.58e+07,'m^3/(mol*s)'), n=0, w0=(163500,'J/mol'), E0=(16350,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl", + kinetics = ArrheniusBM(A=(0.00385582,'m^3/(mol*s)'), n=2.7545, w0=(173,'kJ/mol'), E0=(67.0601,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 12, - label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl", - kinetics = ArrheniusBM(A=(1.6e+07,'m^3/(mol*s)'), n=0, w0=(163500,'J/mol'), E0=(16350,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl", + kinetics = ArrheniusBM(A=(786.723,'m^3/(mol*s)'), n=1.25031, w0=(173,'kJ/mol'), E0=(51.8105,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl +BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 13, - label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F", - kinetics = ArrheniusBM(A=(518506,'m^3/(mol*s)'), n=0.4717, w0=(242500,'J/mol'), E0=(24250,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s", + kinetics = ArrheniusBM(A=(458326,'m^3/(mol*s)'), n=0.413569, w0=(173,'kJ/mol'), E0=(70.7117,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F +BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 14, - label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F", - kinetics = ArrheniusBM(A=(1645.46,'m^3/(mol*s)'), n=1.1338, w0=(176000,'J/mol'), E0=(17600,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.16258386636944783, var=0.009743831490678022, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F - Total Standard Deviation in ln(k): 0.6063912760871357"""), + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C", + kinetics = ArrheniusBM(A=(47833.9,'m^3/(mol*s)'), n=0.584758, w0=(179,'kJ/mol'), E0=(75.2892,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08427309479016018, var=2.85064993170164, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C + Total Standard Deviation in ln(k): 3.596509653883644"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F -Total Standard Deviation in ln(k): 0.6063912760871357""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 3.596509653883644""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F -Total Standard Deviation in ln(k): 0.6063912760871357 +BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C +Total Standard Deviation in ln(k): 3.596509653883644 """, ) entry( index = 15, - label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s", - kinetics = ArrheniusBM(A=(0.00827325,'m^3/(mol*s)'), n=2.66158, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0018213548763702779, var=4.631531336261048, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s - Total Standard Deviation in ln(k): 4.3189651969608445"""), + label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R", + kinetics = ArrheniusBM(A=(0.00128024,'m^3/(mol*s)'), n=2.72845, w0=(179,'kJ/mol'), E0=(56.9635,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s -Total Standard Deviation in ln(k): 4.3189651969608445""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s -Total Standard Deviation in ln(k): 4.3189651969608445 +BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 16, - label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s", - kinetics = ArrheniusBM(A=(0.435021,'m^3/(mol*s)'), n=2.13915, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s", + kinetics = ArrheniusBM(A=(1.58997e+07,'m^3/(mol*s)'), n=-1.99907e-07, w0=(163.5,'kJ/mol'), E0=(53.9233,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=5.2084459636251595e-09, var=0.000316451145076372, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_2Br1sCl1sF1s->Cl1s',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s + Total Standard Deviation in ln(k): 0.035662393238423296"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s +Total Standard Deviation in ln(k): 0.035662393238423296""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s +Total Standard Deviation in ln(k): 0.035662393238423296 """, ) entry( index = 17, - label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R", - kinetics = ArrheniusBM(A=(0.00128024,'m^3/(mol*s)'), n=2.72845, w0=(179000,'J/mol'), E0=(53660.5,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R + label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl", + kinetics = ArrheniusBM(A=(1.58e+07,'m^3/(mol*s)'), n=-5.18483e-08, w0=(163.5,'kJ/mol'), E0=(58.466,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R +BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 18, - label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C", - kinetics = ArrheniusBM(A=(2.1e+07,'m^3/(mol*s)'), n=-0.207, w0=(173000,'J/mol'), E0=(17300,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C + label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl", + kinetics = ArrheniusBM(A=(1.6e+07,'m^3/(mol*s)'), n=9.14635e-09, w0=(163.5,'kJ/mol'), E0=(52.8664,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C +BM rule fitted to 1 training reactions at node Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 19, - label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C", - kinetics = ArrheniusBM(A=(37018.9,'m^3/(mol*s)'), n=0.7539, w0=(179000,'J/mol'), E0=(17900,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s", + kinetics = ArrheniusBM(A=(931900,'m^3/(mol*s)'), n=0.371805, w0=(198.167,'kJ/mol'), E0=(96.2459,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04499885252756342, var=1.229174869982976, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s + Total Standard Deviation in ln(k): 2.3356753184590615"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s +Total Standard Deviation in ln(k): 2.3356753184590615""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s +Total Standard Deviation in ln(k): 2.3356753184590615 """, ) entry( index = 20, - label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br", - kinetics = ArrheniusBM(A=(0.000635481,'m^3/(mol*s)'), n=2.96807, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F", + kinetics = ArrheniusBM(A=(518506,'m^3/(mol*s)'), n=0.4717, w0=(242.5,'kJ/mol'), E0=(89.8312,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 21, - label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br", - kinetics = ArrheniusBM(A=(0.171991,'m^3/(mol*s)'), n=2.29089, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.19875658759278098, var=4.780591033171826, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br - Total Standard Deviation in ln(k): 4.882653996447726"""), + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F", + kinetics = ArrheniusBM(A=(1587.78,'m^3/(mol*s)'), n=1.13913, w0=(176,'kJ/mol'), E0=(54.4331,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.12186324298938127, var=0.4224073205344201, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F + Total Standard Deviation in ln(k): 1.6091239238388217"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br -Total Standard Deviation in ln(k): 4.882653996447726""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F +Total Standard Deviation in ln(k): 1.6091239238388217""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br -Total Standard Deviation in ln(k): 4.882653996447726 +BM rule fitted to 2 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F +Total Standard Deviation in ln(k): 1.6091239238388217 """, ) entry( index = 22, - label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl", - kinetics = ArrheniusBM(A=(0.00385582,'m^3/(mol*s)'), n=2.7545, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C", + kinetics = ArrheniusBM(A=(2.1e+07,'m^3/(mol*s)'), n=-0.207, w0=(173,'kJ/mol'), E0=(54.225,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 23, - label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl", - kinetics = ArrheniusBM(A=(0.360802,'m^3/(mol*s)'), n=2.20685, w0=(173000,'J/mol'), E0=(17300,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl + label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C", + kinetics = ArrheniusBM(A=(37018.9,'m^3/(mol*s)'), n=0.7539, w0=(179,'kJ/mol'), E0=(86.2083,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl +BM rule fitted to 1 training reactions at node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/intra_halogen_migration/rules.py b/input/kinetics/families/intra_halogen_migration/rules.py index 4a307bd4fa..8de5cda431 100644 --- a/input/kinetics/families/intra_halogen_migration/rules.py +++ b/input/kinetics/families/intra_halogen_migration/rules.py @@ -9,359 +9,359 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(6038.41,'s^-1'), n=2.50417, w0=(416556,'J/mol'), E0=(163532,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03133558275859258, var=66.16490804632078, Tref=1000.0, N=18, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 18 training reactions at node Root - Total Standard Deviation in ln(k): 16.385611521472462"""), + kinetics = ArrheniusBM(A=(82318.8,'s^-1'), n=2.16221, w0=(416.556,'kJ/mol'), E0=(165.549,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.022281151252300645, var=66.1657303763108, Tref=1000.0, N=18, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 18 training reactions at node Root + Total Standard Deviation in ln(k): 16.36296302820437"""), rank = 11, shortDesc = """BM rule fitted to 18 training reactions at node Root -Total Standard Deviation in ln(k): 16.385611521472462""", +Total Standard Deviation in ln(k): 16.36296302820437""", longDesc = """ BM rule fitted to 18 training reactions at node Root -Total Standard Deviation in ln(k): 16.385611521472462 +Total Standard Deviation in ln(k): 16.36296302820437 """, ) entry( index = 2, label = "F", - kinetics = ArrheniusBM(A=(3.03181e+09,'s^-1'), n=0.874169, w0=(485000,'J/mol'), E0=(201592,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06358755078404826, var=61.63872441983877, Tref=1000.0, N=11, data_mean=0.0, correlation='F',), comment="""BM rule fitted to 11 training reactions at node F - Total Standard Deviation in ln(k): 15.89900963505276"""), + kinetics = ArrheniusBM(A=(4.69879e+07,'s^-1'), n=1.42748, w0=(485,'kJ/mol'), E0=(198.783,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05505882546177618, var=61.63242994454046, Tref=1000.0, N=11, data_mean=0.0, correlation='F',), comment="""BM rule fitted to 11 training reactions at node F + Total Standard Deviation in ln(k): 15.876777019841905"""), rank = 11, shortDesc = """BM rule fitted to 11 training reactions at node F -Total Standard Deviation in ln(k): 15.89900963505276""", +Total Standard Deviation in ln(k): 15.876777019841905""", longDesc = """ BM rule fitted to 11 training reactions at node F -Total Standard Deviation in ln(k): 15.89900963505276 +Total Standard Deviation in ln(k): 15.876777019841905 """, ) entry( index = 3, - label = "Cl", - kinetics = ArrheniusBM(A=(893.73,'s^-1'), n=2.71684, w0=(327000,'J/mol'), E0=(122883,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0008389315309072592, var=152.99185535827047, Tref=1000.0, N=4, data_mean=0.0, correlation='Cl',), comment="""BM rule fitted to 4 training reactions at node Cl - Total Standard Deviation in ln(k): 24.798651271638853"""), + label = "R2F", + kinetics = ArrheniusBM(A=(1.80066e+13,'s^-1'), n=-0.0685173, w0=(485,'kJ/mol'), E0=(172.526,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.02862981863955743, var=17.29616153989066, Tref=1000.0, N=6, data_mean=0.0, correlation='R2F',), comment="""BM rule fitted to 6 training reactions at node R2F + Total Standard Deviation in ln(k): 8.409357597252756"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Cl -Total Standard Deviation in ln(k): 24.798651271638853""", + shortDesc = """BM rule fitted to 6 training reactions at node R2F +Total Standard Deviation in ln(k): 8.409357597252756""", longDesc = """ -BM rule fitted to 4 training reactions at node Cl -Total Standard Deviation in ln(k): 24.798651271638853 +BM rule fitted to 6 training reactions at node R2F +Total Standard Deviation in ln(k): 8.409357597252756 """, ) entry( index = 4, - label = "Br", - kinetics = ArrheniusBM(A=(4.41068e+09,'s^-1'), n=0.61635, w0=(285000,'J/mol'), E0=(131360,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0008969427611604358, var=19.08034470564394, Tref=1000.0, N=3, data_mean=0.0, correlation='Br',), comment="""BM rule fitted to 3 training reactions at node Br - Total Standard Deviation in ln(k): 8.759147723835769"""), + label = "R2F_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(5.38157e+14,'s^-1'), n=-0.447076, w0=(485,'kJ/mol'), E0=(188.293,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.08474952276158404, var=26.08378321593064, Tref=1000.0, N=4, data_mean=0.0, correlation='R2F_Ext-1R!H-R',), comment="""BM rule fitted to 4 training reactions at node R2F_Ext-1R!H-R + Total Standard Deviation in ln(k): 10.45157867357281"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Br -Total Standard Deviation in ln(k): 8.759147723835769""", + shortDesc = """BM rule fitted to 4 training reactions at node R2F_Ext-1R!H-R +Total Standard Deviation in ln(k): 10.45157867357281""", longDesc = """ -BM rule fitted to 3 training reactions at node Br -Total Standard Deviation in ln(k): 8.759147723835769 +BM rule fitted to 4 training reactions at node R2F_Ext-1R!H-R +Total Standard Deviation in ln(k): 10.45157867357281 """, ) entry( index = 5, - label = "R2F", - kinetics = ArrheniusBM(A=(9.72231e+13,'s^-1'), n=-0.295801, w0=(485000,'J/mol'), E0=(173488,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0299576143045425, var=17.283834097384105, Tref=1000.0, N=6, data_mean=0.0, correlation='R2F',), comment="""BM rule fitted to 6 training reactions at node R2F - Total Standard Deviation in ln(k): 8.409722084010028"""), + label = "R2F_Ext-1R!H-R_4R!H->C", + kinetics = ArrheniusBM(A=(1.00763e+12,'s^-1'), n=0.18834, w0=(485,'kJ/mol'), E0=(182.239,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node R2F -Total Standard Deviation in ln(k): 8.409722084010028""", + shortDesc = """BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node R2F -Total Standard Deviation in ln(k): 8.409722084010028 +BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 6, - label = "R2Cl", - kinetics = ArrheniusBM(A=(1.03108e+13,'s^-1'), n=-0.0707693, w0=(327000,'J/mol'), E0=(47264.2,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2Cl',), comment="""BM rule fitted to 1 training reactions at node R2Cl - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "R2F_Ext-1R!H-R_N-4R!H->C", + kinetics = ArrheniusBM(A=(7.9267e+15,'s^-1'), n=-0.733083, w0=(485,'kJ/mol'), E0=(190.944,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0717849990446407, var=47.27832310158784, Tref=1000.0, N=3, data_mean=0.0, correlation='R2F_Ext-1R!H-R_N-4R!H->C',), comment="""BM rule fitted to 3 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C + Total Standard Deviation in ln(k): 13.964769221395043"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R2Cl -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C +Total Standard Deviation in ln(k): 13.964769221395043""", longDesc = """ -BM rule fitted to 1 training reactions at node R2Cl -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C +Total Standard Deviation in ln(k): 13.964769221395043 """, ) entry( index = 7, - label = "R3F", - kinetics = ArrheniusBM(A=(0.00930803,'s^-1'), n=4.16824, w0=(485000,'J/mol'), E0=(227637,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""BM rule fitted to 1 training reactions at node R3F - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(3.02536e+15,'s^-1'), n=-0.647135, w0=(485,'kJ/mol'), E0=(204.307,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.05148276168955191, var=80.78210905804004, Tref=1000.0, N=2, data_mean=0.0, correlation='R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R',), comment="""BM rule fitted to 2 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R + Total Standard Deviation in ln(k): 18.14768560421227"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R3F -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R +Total Standard Deviation in ln(k): 18.14768560421227""", longDesc = """ -BM rule fitted to 1 training reactions at node R3F -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R +Total Standard Deviation in ln(k): 18.14768560421227 """, ) entry( index = 8, - label = "R3Cl", - kinetics = ArrheniusBM(A=(6.00221e+06,'s^-1'), n=1.90111, w0=(327000,'J/mol'), E0=(169648,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3Cl',), comment="""BM rule fitted to 1 training reactions at node R3Cl + label = "R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_5R!H->C", + kinetics = ArrheniusBM(A=(4.35648e+12,'s^-1'), n=0.369741, w0=(485,'kJ/mol'), E0=(182.731,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R3Cl + shortDesc = """BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node R3Cl +BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 9, - label = "R3Br", - kinetics = ArrheniusBM(A=(5.2885e+08,'s^-1'), n=1.30127, w0=(285000,'J/mol'), E0=(134618,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3Br',), comment="""BM rule fitted to 1 training reactions at node R3Br + label = "R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(4.2804e+11,'s^-1'), n=0.253035, w0=(485,'kJ/mol'), E0=(209.151,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R3Br + shortDesc = """BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node R3Br +BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 10, - label = "R4F", - kinetics = ArrheniusBM(A=(9.58733e-07,'s^-1'), n=5.29666, w0=(485000,'J/mol'), E0=(227349,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.013351942602990101, var=1.2221974720133415, Tref=1000.0, N=3, data_mean=0.0, correlation='R4F',), comment="""BM rule fitted to 3 training reactions at node R4F - Total Standard Deviation in ln(k): 2.2498431725504213"""), + label = "R2F_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(3.36622e+11,'s^-1'), n=0.48217, w0=(485,'kJ/mol'), E0=(153.633,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node R2F_Ext-2R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node R4F -Total Standard Deviation in ln(k): 2.2498431725504213""", + shortDesc = """BM rule fitted to 1 training reactions at node R2F_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node R4F -Total Standard Deviation in ln(k): 2.2498431725504213 +BM rule fitted to 1 training reactions at node R2F_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 11, - label = "R4Cl", - kinetics = ArrheniusBM(A=(2.50247e+07,'s^-1'), n=1.58353, w0=(327000,'J/mol'), E0=(156188,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4Cl',), comment="""BM rule fitted to 1 training reactions at node R4Cl + label = "R3F", + kinetics = ArrheniusBM(A=(0.00930803,'s^-1'), n=4.16824, w0=(485,'kJ/mol'), E0=(227.637,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""BM rule fitted to 1 training reactions at node R3F Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R4Cl + shortDesc = """BM rule fitted to 1 training reactions at node R3F Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node R4Cl +BM rule fitted to 1 training reactions at node R3F Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 12, - label = "R4Br", - kinetics = ArrheniusBM(A=(9.62119e+10,'s^-1'), n=0.157944, w0=(285000,'J/mol'), E0=(121704,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4Br',), comment="""BM rule fitted to 1 training reactions at node R4Br - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "R4F", + kinetics = ArrheniusBM(A=(2.56499e-06,'s^-1'), n=5.16802, w0=(485,'kJ/mol'), E0=(228.119,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.010618623676007603, var=1.2440368903510177, Tref=1000.0, N=3, data_mean=0.0, correlation='R4F',), comment="""BM rule fitted to 3 training reactions at node R4F + Total Standard Deviation in ln(k): 2.2626893278675366"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R4Br -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node R4F +Total Standard Deviation in ln(k): 2.2626893278675366""", longDesc = """ -BM rule fitted to 1 training reactions at node R4Br -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node R4F +Total Standard Deviation in ln(k): 2.2626893278675366 """, ) entry( index = 13, - label = "R5nF", - kinetics = ArrheniusBM(A=(1.64853e+07,'s^-1'), n=1.15307, w0=(485000,'J/mol'), E0=(198221,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""BM rule fitted to 1 training reactions at node R5nF + label = "R4F_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(0.00363316,'s^-1'), n=4.43046, w0=(485,'kJ/mol'), E0=(242.356,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node R4F_Ext-3R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R5nF + shortDesc = """BM rule fitted to 1 training reactions at node R4F_Ext-3R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node R5nF +BM rule fitted to 1 training reactions at node R4F_Ext-3R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 14, - label = "R5nCl", - kinetics = ArrheniusBM(A=(4.11837e-16,'s^-1'), n=7.45351, w0=(327000,'J/mol'), E0=(118459,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nCl',), comment="""BM rule fitted to 1 training reactions at node R5nCl + label = "R4F_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(0.000550858,'s^-1'), n=4.50663, w0=(485,'kJ/mol'), E0=(242.042,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node R4F_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R5nCl + shortDesc = """BM rule fitted to 1 training reactions at node R4F_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node R5nCl +BM rule fitted to 1 training reactions at node R4F_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 15, - label = "R5nBr", - kinetics = ArrheniusBM(A=(1.68639e+09,'s^-1'), n=0.389834, w0=(285000,'J/mol'), E0=(137780,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nBr',), comment="""BM rule fitted to 1 training reactions at node R5nBr + label = "R5nF", + kinetics = ArrheniusBM(A=(1.64853e+07,'s^-1'), n=1.15307, w0=(485,'kJ/mol'), E0=(198.221,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""BM rule fitted to 1 training reactions at node R5nF Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R5nBr + shortDesc = """BM rule fitted to 1 training reactions at node R5nF Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node R5nBr +BM rule fitted to 1 training reactions at node R5nF Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 16, - label = "R2F_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(5.90514e+16,'s^-1'), n=-1.0755, w0=(485000,'J/mol'), E0=(191377,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07401473862015331, var=25.994670041374917, Tref=1000.0, N=4, data_mean=0.0, correlation='R2F_Ext-1R!H-R',), comment="""BM rule fitted to 4 training reactions at node R2F_Ext-1R!H-R - Total Standard Deviation in ln(k): 10.407102139811068"""), + label = "Cl", + kinetics = ArrheniusBM(A=(893.664,'s^-1'), n=2.71685, w0=(327,'kJ/mol'), E0=(122.89,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.3496301716658287e-15, var=152.99410132498224, Tref=1000.0, N=4, data_mean=0.0, correlation='Cl',), comment="""BM rule fitted to 4 training reactions at node Cl + Total Standard Deviation in ln(k): 24.79672541318142"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node R2F_Ext-1R!H-R -Total Standard Deviation in ln(k): 10.407102139811068""", + shortDesc = """BM rule fitted to 4 training reactions at node Cl +Total Standard Deviation in ln(k): 24.79672541318142""", longDesc = """ -BM rule fitted to 4 training reactions at node R2F_Ext-1R!H-R -Total Standard Deviation in ln(k): 10.407102139811068 +BM rule fitted to 4 training reactions at node Cl +Total Standard Deviation in ln(k): 24.79672541318142 """, ) entry( index = 17, - label = "R2F_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(3.36622e+11,'s^-1'), n=0.48217, w0=(485000,'J/mol'), E0=(152869,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node R2F_Ext-2R!H-R + label = "R2Cl", + kinetics = ArrheniusBM(A=(1.03108e+13,'s^-1'), n=-0.0707693, w0=(327,'kJ/mol'), E0=(47.2642,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2Cl',), comment="""BM rule fitted to 1 training reactions at node R2Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R2F_Ext-2R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node R2Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node R2F_Ext-2R!H-R +BM rule fitted to 1 training reactions at node R2Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 18, - label = "R4F_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(0.00363316,'s^-1'), n=4.43046, w0=(485000,'J/mol'), E0=(242580,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node R4F_Ext-3R!H-R + label = "R3Cl", + kinetics = ArrheniusBM(A=(6.00221e+06,'s^-1'), n=1.90111, w0=(327,'kJ/mol'), E0=(169.648,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3Cl',), comment="""BM rule fitted to 1 training reactions at node R3Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R4F_Ext-3R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node R3Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node R4F_Ext-3R!H-R +BM rule fitted to 1 training reactions at node R3Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 19, - label = "R4F_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(0.000550858,'s^-1'), n=4.50663, w0=(485000,'J/mol'), E0=(241849,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node R4F_Ext-4R!H-R + label = "R4Cl", + kinetics = ArrheniusBM(A=(2.50247e+07,'s^-1'), n=1.58353, w0=(327,'kJ/mol'), E0=(156.188,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4Cl',), comment="""BM rule fitted to 1 training reactions at node R4Cl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R4F_Ext-4R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node R4Cl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node R4F_Ext-4R!H-R +BM rule fitted to 1 training reactions at node R4Cl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 20, - label = "R2F_Ext-1R!H-R_4R!H->C", - kinetics = ArrheniusBM(A=(1.00763e+12,'s^-1'), n=0.18834, w0=(485000,'J/mol'), E0=(183173,'J/mol'), Tmin=(298,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_4R!H->C + label = "R5nCl", + kinetics = ArrheniusBM(A=(4.11837e-16,'s^-1'), n=7.45351, w0=(327,'kJ/mol'), E0=(118.459,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nCl',), comment="""BM rule fitted to 1 training reactions at node R5nCl Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_4R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node R5nCl Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_4R!H->C +BM rule fitted to 1 training reactions at node R5nCl Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 21, - label = "R2F_Ext-1R!H-R_N-4R!H->C", - kinetics = ArrheniusBM(A=(1.78041e+19,'s^-1'), n=-1.75898, w0=(485000,'J/mol'), E0=(196019,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09439094690595154, var=46.93619104513436, Tref=1000.0, N=3, data_mean=0.0, correlation='R2F_Ext-1R!H-R_N-4R!H->C',), comment="""BM rule fitted to 3 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C - Total Standard Deviation in ln(k): 13.971601741914824"""), + label = "Br", + kinetics = ArrheniusBM(A=(4.41069e+09,'s^-1'), n=0.616349, w0=(285,'kJ/mol'), E0=(131.367,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-4.198849422960356e-15, var=19.080469612873383, Tref=1000.0, N=3, data_mean=0.0, correlation='Br',), comment="""BM rule fitted to 3 training reactions at node Br + Total Standard Deviation in ln(k): 8.756922761748767"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C -Total Standard Deviation in ln(k): 13.971601741914824""", + shortDesc = """BM rule fitted to 3 training reactions at node Br +Total Standard Deviation in ln(k): 8.756922761748767""", longDesc = """ -BM rule fitted to 3 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C -Total Standard Deviation in ln(k): 13.971601741914824 +BM rule fitted to 3 training reactions at node Br +Total Standard Deviation in ln(k): 8.756922761748767 """, ) entry( index = 22, - label = "R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(2.94868e+19,'s^-1'), n=-1.85415, w0=(485000,'J/mol'), E0=(210642,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.020060994830987895, var=82.6111016070171, Tref=1000.0, N=2, data_mean=0.0, correlation='R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R',), comment="""BM rule fitted to 2 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R - Total Standard Deviation in ln(k): 18.27157182917452"""), + label = "R3Br", + kinetics = ArrheniusBM(A=(5.2885e+08,'s^-1'), n=1.30127, w0=(285,'kJ/mol'), E0=(134.618,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3Br',), comment="""BM rule fitted to 1 training reactions at node R3Br + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R -Total Standard Deviation in ln(k): 18.27157182917452""", + shortDesc = """BM rule fitted to 1 training reactions at node R3Br +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R -Total Standard Deviation in ln(k): 18.27157182917452 +BM rule fitted to 1 training reactions at node R3Br +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 23, - label = "R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_5R!H->C", - kinetics = ArrheniusBM(A=(4.35648e+12,'s^-1'), n=0.369741, w0=(485000,'J/mol'), E0=(181542,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_5R!H->C + label = "R4Br", + kinetics = ArrheniusBM(A=(9.62119e+10,'s^-1'), n=0.157944, w0=(285,'kJ/mol'), E0=(121.704,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4Br',), comment="""BM rule fitted to 1 training reactions at node R4Br Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node R4Br Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_5R!H->C +BM rule fitted to 1 training reactions at node R4Br Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 24, - label = "R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(4.2804e+11,'s^-1'), n=0.253035, w0=(485000,'J/mol'), E0=(209151,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_N-5R!H->C + label = "R5nBr", + kinetics = ArrheniusBM(A=(1.68639e+09,'s^-1'), n=0.389834, w0=(285,'kJ/mol'), E0=(137.78,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nBr',), comment="""BM rule fitted to 1 training reactions at node R5nBr Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node R5nBr Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node R2F_Ext-1R!H-R_N-4R!H->C_Ext-2R!H-R_N-5R!H->C +BM rule fitted to 1 training reactions at node R5nBr Total Standard Deviation in ln(k): 11.540182761524994 """, ) From 27cda9a9a400c4814bacd43bee4bac63729adbc1 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Sun, 19 Dec 2021 13:20:45 -0500 Subject: [PATCH 12/17] fixup for `halocarbene_CO_dimerization` groups --- .../families/halocarbene_CO_dimerization/groups.py | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/input/kinetics/families/halocarbene_CO_dimerization/groups.py b/input/kinetics/families/halocarbene_CO_dimerization/groups.py index d8e55457b5..df4ede63f5 100644 --- a/input/kinetics/families/halocarbene_CO_dimerization/groups.py +++ b/input/kinetics/families/halocarbene_CO_dimerization/groups.py @@ -37,10 +37,11 @@ label = "Root", group = """ -1 *1 C u0 {2,D} {4,S} +1 *1 C u0 {2,D} {4,S} {5,S} 2 *2 C u0 {1,D} {3,D} 3 *3 O u0 {2,D} 4 [F1s,Cl1s,Br1s] u0 p3 {1,S} +5 R u0 {1,S} """, kinetics = None, ) @@ -50,10 +51,11 @@ label = "RFC=C=O", group = """ -1 *1 C u0 {2,D} {4,S} +1 *1 C u0 {2,D} {4,S} {5,S} 2 *2 C u0 {1,D} {3,D} 3 *3 O u0 {2,D} 4 F1s u0 p3 {1,S} +5 R u0 {1,S} """, kinetics = None, ) @@ -63,10 +65,11 @@ label = "RClC=C=O", group = """ -1 *1 C u0 {2,D} {4,S} +1 *1 C u0 {2,D} {4,S} {5,S} 2 *2 C u0 {1,D} {3,D} 3 *3 O u0 {2,D} 4 Cl1s u0 p3 {1,S} +5 R u0 {1,S} """, kinetics = None, ) @@ -76,10 +79,11 @@ label = "RBrC=C=O", group = """ -1 *1 C u0 {2,D} {4,S} +1 *1 C u0 {2,D} {4,S} {5,S} 2 *2 C u0 {1,D} {3,D} 3 *3 O u0 {2,D} 4 Br1s u0 p3 {1,S} +5 R u0 {1,S} """, kinetics = None, ) From d2a6c9604f2e9ab9c1c47e0b4be0396e31c5eabf Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 20 Dec 2021 15:34:19 -0500 Subject: [PATCH 13/17] added `halocarbene_CO_dimerization` to family images --- .../images/halocarbene_CO_dimerization.png | Bin 0 -> 22012 bytes families/rmg_reaction_families.pdf | Bin 429260 -> 446062 bytes .../halocarbene_CO_dimerization/template.cdx | Bin 0 -> 3740 bytes .../halocarbene_CO_dimerization/template.eps | 1077 +++++++++++++++++ 4 files changed, 1077 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languagelevel 3 ge def +/bd{bind def}bind def +/ld{load def}bd +/xs{exch store}bd +/xd{exch def}bd +/cmmtx matrix def +mark +/sc/setcolor +/scs/setcolorspace +/dr/defineresource +/fr/findresource +/T/true +/F/false +/d/setdash +/w/setlinewidth +/J/setlinecap +/j/setlinejoin +/M/setmiterlimit +/i/setflat +/rc/rectclip +/rf/rectfill +/rs/rectstroke +/f/fill +/f*/eofill +/sf/selectfont +/s/show +%/as/ashow +/xS/xshow +/yS/yshow +/xyS/xyshow +/S/stroke +/m/moveto +/l/lineto +/c/curveto +/h/closepath +/n/newpath +/q/gsave +/Q/grestore +counttomark 2 idiv +%dup (number of ld's = )print == flush % *** how many +{ld}repeat pop +/SC{ % CSname + /ColorSpace fr scs +}bd +/sopr /setoverprint where{pop/setoverprint}{/pop}ifelse ld +/soprm /setoverprintmode where{pop/setoverprintmode}{/pop}ifelse ld +/cgmtx matrix def +/sdmtx{cgmtx currentmatrix pop}bd +/CM {cgmtx setmatrix}bd % pop the ctm: our gstate ctm on host is now identity +/cm {cmmtx astore CM concat}bd % reset the matrix and then concat +/W{clip newpath}bd +/W*{eoclip newpath}bd + +statusdict begin product end dup (HP) anchorsearch{ + pop pop pop % pop off the search results + true +}{ + pop % previous search result + (hp) anchorsearch{ + pop pop true + }{ + pop false + }ifelse +}ifelse + +{ % HP is the product: we use this method of stroking because of a bug in their clone printers with certain T3 fonts + { + { % charCode Wx Wy + pop pop % charCode + (0)dup 0 4 -1 roll put + F charpath + }cshow + } +}{ + {F charpath} +}ifelse +/cply exch bd +/cps {cply stroke}bd +/pgsave 0 def +/bp{/pgsave save store}bd +/ep{pgsave restore showpage}def % dont' bind +/re{4 2 roll m 1 index 0 rlineto 0 exch rlineto neg 0 rlineto h}bd + +/scrdict 10 dict def +/scrmtx matrix def +/patarray 0 def +/createpat{patarray 3 1 roll put}bd +/makepat{ +scrmtx astore pop +gsave +initgraphics +CM +patarray exch get +scrmtx +makepattern +grestore +setpattern +}bd + +/cg_BeginEPSF{ + userdict save/cg_b4_Inc_state exch put + userdict/cg_endepsf/cg_EndEPSF load put + count userdict/cg_op_count 3 -1 roll put + countdictstack dup array dictstack userdict/cg_dict_array 3 -1 roll put + 3 sub{end}repeat + /showpage {} def + 0 setgray 0 setlinecap 1 setlinewidth 0 setlinejoin + 10 setmiterlimit [] 0 setdash newpath + false setstrokeadjust false setoverprint % don't use F +}bd +/cg_EndEPSF{ + countdictstack 3 sub { end } repeat + cg_dict_array 3 1 index length 3 sub getinterval + {begin}forall + count userdict/cg_op_count get sub{pop}repeat + userdict/cg_b4_Inc_state get restore + F setpacking +}bd + +/cg_biproc{currentfile/RunLengthDecode filter}bd +/cg_aiproc{currentfile/ASCII85Decode filter/RunLengthDecode filter}bd +/ImageDataSource 0 def +L3?{ + /cg_mibiproc{pop pop/ImageDataSource{cg_biproc}def}bd + /cg_miaiproc{pop pop/ImageDataSource{cg_aiproc}def}bd +}{ + /ImageBandMask 0 def + /ImageBandData 0 def + /cg_mibiproc{ + string/ImageBandMask xs + string/ImageBandData xs + /ImageDataSource{[currentfile/RunLengthDecode filter dup ImageBandMask/readstring cvx + /pop cvx dup ImageBandData/readstring cvx/pop cvx]cvx bind}bd + }bd + /cg_miaiproc{ + string/ImageBandMask xs + string/ImageBandData xs + /ImageDataSource{[currentfile/ASCII85Decode filter/RunLengthDecode filter + dup ImageBandMask/readstring cvx + /pop cvx dup ImageBandData/readstring cvx/pop cvx]cvx bind}bd + }bd +}ifelse +/imsave 0 def +/BI{save/imsave xd mark}bd +/EI{imsave restore}bd +/ID{ +counttomark 2 idiv +dup 2 add % leave room for imagetype and imagematrix +dict begin +{def} repeat +pop % remove mark +/ImageType 1 def +/ImageMatrix[Width 0 0 Height neg 0 Height]def +currentdict dup/ImageMask known{ImageMask}{F}ifelse exch +% currentdict on stack +L3?{ + dup/MaskedImage known + { + pop + << + /ImageType 3 + /InterleaveType 2 + /DataDict currentdict + /MaskDict + << /ImageType 1 + /Width Width + /Height Height + /ImageMatrix ImageMatrix + /BitsPerComponent 1 + /Decode [0 1] + currentdict/Interpolate known + {/Interpolate Interpolate}if + >> + >> + }if +}if +exch +{imagemask}{image}ifelse +end % pop imagedict from dict stack +}bd + +/cguidfix{statusdict begin mark version end +{cvr}stopped{cleartomark 0}{exch pop}ifelse +2012 lt{dup findfont dup length dict begin +{1 index/FID ne 2 index/UniqueID ne and +{def} {pop pop} ifelse}forall +currentdict end definefont pop +}{pop}ifelse +}bd +/t_array 0 def +/t_i 0 def +/t_c 1 string def +/x_proc{ % x y + exch t_array t_i get add exch moveto + /t_i t_i 1 add store +}bd +/y_proc{ % x y + t_array t_i get add moveto + /t_i t_i 1 add store +}bd +/xy_proc{ + % x y + t_array t_i 2 copy 1 add get 3 1 roll get + 4 -1 roll add 3 1 roll add moveto + /t_i t_i 2 add store +}bd +/sop 0 def % don't bind sop +/cp_proc/x_proc ld % default moveto proc is for xwidths only +/base_charpath % string array +{ + /t_array xs + /t_i 0 def + { % char + t_c 0 3 -1 roll put + currentpoint + t_c cply sop + cp_proc + }forall + /t_array 0 def +}bd +/sop/stroke ld % default sop is stroke. Done here so we don't bind in /base_charpath + +% default sop is stroke +/nop{}def +/xsp/base_charpath ld +/ysp{/cp_proc/y_proc ld base_charpath/cp_proc/x_proc ld}bd +/xysp{/cp_proc/xy_proc ld base_charpath/cp_proc/x_proc ld}bd +/xmp{/sop/nop ld /cp_proc/x_proc ld base_charpath/sop/stroke ld}bd +/ymp{/sop/nop ld /cp_proc/y_proc ld base_charpath/sop/stroke ld}bd +/xymp{/sop/nop ld /cp_proc/xy_proc ld base_charpath/sop/stroke ld}bd +/refnt{ % newname encoding fontname +findfont dup length dict copy dup +/Encoding 4 -1 roll put +definefont pop +}bd +/renmfont{ % newname fontname +findfont dup length dict copy definefont pop +}bd + +L3? dup dup{save exch}if + +% languagelevel2 ONLY code goes here + +/Range 0 def +/DataSource 0 def +/val 0 def +/nRange 0 def +/mulRange 0 def +/d0 0 def +/r0 0 def +/di 0 def +/ri 0 def +/a0 0 def +/a1 0 def +/r1 0 def +/r2 0 def +/dx 0 def +/Nsteps 0 def +/sh3tp 0 def +/ymax 0 def +/ymin 0 def +/xmax 0 def +/xmin 0 def + +/setupFunEval % funDict -- % this calculates and sets up a function dict for evaulation. +{ + begin + /nRange Range length 2 idiv store + /mulRange % precompute the range data needed to map a sample value from the table to a range value + % this data looks like [ range0mul range0min range1mul range1min ... rangeN-1mul rangeN-1min ] + [ + 0 1 nRange 1 sub + { % index + 2 mul/nDim2 xd % 2*dimension# we are dealing with + Range nDim2 get % ymin + Range nDim2 1 add get % ymin ymax + 1 index sub % ymin (ymax-ymin) + % xmin = 0, xmax = 255 (2^bitspersample - 1) + 255 div % ymin (ymax-ymin)/(xmax - xmin) + exch % (ymax-ymin)/(xmax - xmin) ymin + }for + ]store + end +}bd + +/FunEval % val1 fundict -> comp1 comp2 ... compN +{ + begin + % the value passed in is the base index into the table + nRange mul /val xd % compute the actual index to the table + % since there are nRange entries per base index + 0 1 nRange 1 sub + { + dup 2 mul/nDim2 xd % dim + val % base value to use to do our lookup + add DataSource exch get % lookedupval + mulRange nDim2 get mul % lookedupval*(ymax-ymin)/(xmax-xmin) + mulRange nDim2 1 add get % lookedupval*(ymax-ymin)/(xmax-xmin) ymin + add % interpolated result + }for % comp1 comp2 ... compN + end +}bd + +/max % a b -> max(a, b) +{ + 2 copy lt + {exch pop}{pop}ifelse +}bd + +/sh2 +{ % emulation of shading type 2. Assumes shading dictionary is top dictionary on the dict stack + /Coords load aload pop % x0 y0 x1 y1 + 3 index 3 index translate % origin is now at beginning point of shading + % x0 y0 x1 y1 + 3 -1 roll sub % x0 x1 y1-y0 + 3 1 roll exch % y1-y0 x1 x0 + sub % y1-y0 x1-x0 + 2 copy + dup mul exch dup mul add sqrt % length of segment between two points + dup + scale + atan % atan (dy/dx) + %dup (rotation angle = )print == + rotate % now line between 0,0 and 1,0 is the line perpendicular to which the axial lines are drawn + + /Function load setupFunEval % may need to setup function dictionary by calling setupFunEval + + % this is now specific to axial shadings. Compute the maximum bounds to fill + clippath {pathbbox}stopped {0 0 0 0}if newpath % x0 y0 x1 y1 + /ymax xs + /xmax xs + /ymin xs + /xmin xs + currentdict/Extend known + { + /Extend load 0 get + { + 0/Function load FunEval sc % evaluate the function to get a color and set it + xmin ymin xmin abs ymax ymin sub rectfill + }if + }if + % paint the rects. The sampling frequency is that of our table + /Nsteps/Function load/Size get 0 get 1 sub store + /dx 1 Nsteps div store + gsave + /di ymax ymin sub store + /Function load + % loop Nsteps + 1 times, incrementing the index by 1 each time + 0 1 Nsteps + { + 1 index FunEval sc + 0 ymin dx di rectfill + dx 0 translate + }for + pop % pop our function + grestore % origin is back to start point + currentdict/Extend known + { + /Extend load 1 get + { + Nsteps/Function load FunEval sc % last element + 1 ymin xmax 1 sub abs ymax ymin sub rectfill + }if + }if +}bd + +/shp % this paints our shape for shading type 3 +{ % x1 r1 x0 r0 - + 4 copy + + % fill interior arc + dup 0 gt{ + 0 exch a1 a0 arc + }{ + pop 0 moveto + }ifelse + + dup 0 gt{ + 0 exch a0 a1 arcn + }{ + pop 0 lineto + }ifelse + + fill + + % fill exterior arc + dup 0 gt{ + 0 exch a0 a1 arc + }{ + pop 0 moveto + }ifelse + + dup 0 gt{ + 0 exch a1 a0 arcn + }{ + pop 0 lineto + }ifelse + + fill +}bd + +/calcmaxs +{ % calculate maximum distance vector from origin to corner points + % of bbox + xmin dup mul ymin dup mul add sqrt % (xmin2 + ymin2) + xmax dup mul ymin dup mul add sqrt % (xmax2 + ymin2) + xmin dup mul ymax dup mul add sqrt % (xmin2 + ymax2) + xmax dup mul ymax dup mul add sqrt % (xmax2 + ymax2) + max max max % maximum value +}bd + +/sh3 +{ % emulation of shading type 3. Assumes shading dictionary is top dictionary on the dict stack + /Coords load aload pop % x0 y0 r1 x1 y1 r2 + 5 index 5 index translate % origin is now at first circle origin + 3 -1 roll 6 -1 roll sub % y0 r1 y1 r2 dx + 3 -1 roll 5 -1 roll sub % r1 r2 dx dy + 2 copy dup mul exch dup mul add sqrt + /dx xs % r1 r2 dx dy + 2 copy 0 ne exch 0 ne or + { + % r1 r2 dx dy + exch atan rotate % we are now rotated so dy is zero and positive values of dx move us as expected + }{ + pop pop + }ifelse + % r1 r2 + /r2 xs + /r1 xs + /Function load + dup/Size get 0 get 1 sub % this is the size of our table minus 1 + /Nsteps xs % at some point we should optimize this better so NSteps is based on needed steps for the device + setupFunEval % may need to setup function dictionary by calling setupFunEval + % determine the case: + % case 0: circle1 inside circle2 + % case 1: circle 2 inside circle 1 + % case 2: r1 = r2 + % case 3: r1 != r2 + dx r2 add r1 lt{ + % circle 2 inside of circle 1 + 0 + }{ + dx r1 add r2 le + { % circle 1 inside of circle 2 + 1 + }{ % circles don't contain each other + r1 r2 eq + { % equal + 2 + }{ % r1 != r2 + 3 + }ifelse + }ifelse + }ifelse + /sh3tp xs % sh3tp has the number of our different cases + clippath {pathbbox}stopped {0 0 0 0}if + newpath % x0 y0 x1 y1 + /ymax xs + /xmax xs + /ymin xs + /xmin xs + + % Arc angle atan( sqrt((dx*dx + dy*dy) - dr*dr), dr) + dx dup mul r2 r1 sub dup mul sub dup 0 gt + { + sqrt r2 r1 sub atan + /a0 exch 180 exch sub store + /a1 a0 neg store + }{ + pop + /a0 0 store + /a1 360 store + }ifelse + + currentdict/Extend known + { + /Extend load 0 get r1 0 gt and % no need to extend if the radius of the first end is 0 + { + 0/Function load FunEval sc % evaluate the function to get a color and set it + % case 0: circle1 inside circle2 + % case 1: circle 2 inside circle 1 + % case 2: circles don't contain each other and r1 == r2 + % case 3: circles don't contain each other and r1 != r2 + { + { % case 0 + dx 0 r1 360 0 arcn + xmin ymin moveto + xmax ymin lineto + xmax ymax lineto + xmin ymax lineto + xmin ymin lineto + eofill % for the bigger radius we fill everything except our circle + } + { % case 1 + r1 0 gt{0 0 r1 0 360 arc fill}if + } + { % case 2 + % r1 == r2, extend 0 + % r3 = r, x3 = -(abs(minx) + r), x1 = 0 + + % x(i+1) r(i+1) x(i) r(i) shp + 0 r1 xmin abs r1 add neg r1 shp + } + { % case 3 + % no containment, r1 != r2 + + r2 r1 gt{ % the endpoint we are drawing is that with a circle of zero radius + % x(i+1) r(i+1) x(i) r(i) shp + 0 r1 + r1 neg r2 r1 sub div dx mul % this is point of beginning circle + 0 % point of ending circle + shp % takes x(i+1) r(i+1) x(i) r(i) + }{ % the first circle is the bigger of the two + % we find a circle on our line which is outside the bbox in the + % negative direction + % x(i+1) r(i+1) x(i) r(i) shp + 0 r1 calcmaxs % 0 r1 maxs + dup + % calculating xs: (-(maxs+r2)*x2)/(x2-(r1-r2)) + r2 add dx mul dx r1 r2 sub sub div + neg % maxs xs' + exch 1 index % xs' maxs xs' + abs exch sub + shp + }ifelse + } + }sh3tp get exec % execute the extend at beginning proc for our shading type + }if + }if + + % now do the shading + /d0 0 store + /r0 r1 store + /di dx Nsteps div store + /ri r2 r1 sub Nsteps div store + /Function load + 0 1 Nsteps + { % function t(i) + 1 index FunEval sc + d0 di add r0 ri add d0 r0 shp + { + % fill interior arc + d0 0 r0 a1 a0 arc + d0 di add 0 r0 ri add a0 a1 arcn + fill + + % fill exterior arc + d0 0 r0 a0 a1 arc + d0 di add 0 r0 ri add a1 a0 arcn + fill + }pop + + % advance to next + /d0 d0 di add store + /r0 r0 ri add store + }for + pop % pop our function dict + + % handle Extend + currentdict/Extend known + { + /Extend load 1 get r2 0 gt and % no need to extend if the radius of the last end is 0 + { + Nsteps/Function load FunEval sc % last element + % case 0: circle1 inside circle2 + % case 1: circle 2 inside circle 1 + % case 2: circles don't contain each other and r1 == r2 + % case 3: circles don't contain each other and r1 != r2 + { + { + dx 0 r2 0 360 arc fill + } + { + dx 0 r2 360 0 arcn + xmin ymin moveto + xmax ymin lineto + xmax ymax lineto + xmin ymax lineto + xmin ymin lineto + eofill % for the bigger radius we fill everything except our circle + } + { % r1 == r2, extend 1 + % r3 = r, x3 = (abs(xmax) + r), x1 = dx + % x(i+1) r(i+1) x(i) r(i) shp + xmax abs r1 add r1 dx r1 shp + } + { % no containment, r1 != r2 + + r2 r1 gt{ + % we find a circle on our line which is outside the bbox in the + % positive direction + % x(i+1) r(i+1) x(i) r(i) shp + calcmaxs dup % maxs maxs + % calculating xs: ((maxs+r1)*x2)/(x2-(r2-r1)) + r1 add dx mul dx r2 r1 sub sub div % maxs xs + exch 1 index % xs maxs xs + exch sub + dx r2 + shp + }{ % the endpoint we are drawing is that with a circle of zero radius + % x(i+1) r(i+1) x(i) r(i) shp + r1 neg r2 r1 sub div dx mul % this is point of ending circle + 0 % radius of ending circle + dx % point of starting circle + r2 % radius of starting circle + shp + }ifelse + } + } + sh3tp get exec % execute the extend at end proc for our shading type + }if + }if +}bd +/sh % emulation of shfill operator for type 2 and type 3 shadings based on type 0 functions +{ % shadingDict -- + begin + /ShadingType load dup dup 2 eq exch 3 eq or + { % shadingtype + gsave + newpath + /ColorSpace load scs + currentdict/BBox known + { + /BBox load aload pop % llx lly urx ury + 2 index sub % llx lly urx ury-lly + 3 index % llx lly urx ury-lly llx + 3 -1 roll exch sub + exch rectclip + }if + 2 eq + {sh2}{sh3}ifelse + grestore + }{ + % shadingtype + pop + (DEBUG: shading type unimplemented\n)print flush + }ifelse + end +}bd + +% end of language level 2 ONLY code + +{restore}if not dup{save exch}if +% languagelevel3 ONLY code goes here + L3?{ % we do these loads conditionally or else they will fail on a level 2 printer + /sh/shfill ld + /csq/clipsave ld + /csQ/cliprestore ld + }if +{restore}if + +%currentdict dup maxlength exch length sub (number of extra slots in md = )print == flush % *** how many entries are free +end +setpacking +% count 0 ne { pstack(***extras on stack during prolog execution***\n)print flush}if % *** BARK if anything is left on stack +%%EndFile +%%EndProlog +%%BeginSetup +%%EndSetup +%%Page: 1 1 +%%PageBoundingBox: 0 0 236 55 +%%BeginPageSetup +cg_md begin +bp +sdmtx +%RBIBeginFontSubset: DFSGZI+ArialMT +%!FontType1-1.0: DFSGZI+ArialMT 1.0000.5.0100 +/FontInfo 1 dict dup begin +/FSType 8 def +end readonly def +14 dict begin +/FontName /DFSGZI+ArialMT def +/PaintType 0 def +/Encoding 256 array 0 1 255 {1 index exch/.notdef put} for +dup 33 /R put +dup 34 /hyphen put +dup 35 /one put +dup 36 /C put +dup 37 /Y put +dup 38 /plus put +dup 39 /two put +dup 40 /three put +dup 41 /O put +readonly def +42/FontType resourcestatus{pop pop false}{true}ifelse +%APLsfntBegin +{currentfile 0(%APLsfntEnd\n)/SubFileDecode filter flushfile}if +/FontType 42 def +/FontMatrix matrix def +/FontBBox[2048 -1361 1 index div -665 2 index div 4096 3 index div 2060 5 -1 roll div]cvx def +/sfnts [< 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25.865746 m +164.2496 24.865805 l +152.48444 24.737505 l +152.47354 25.737446 l +164.23869 25.865746 l +h +f +ep +end +%%Trailer +%%EOF From 870ef8812a334bdc2c0487a4105eaf7ea4b1c2a3 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 28 Mar 2022 16:17:13 -0400 Subject: [PATCH 14/17] removed halogen seed mechs these have rxns that dont match families and are meant for familiy development --- .../libraries/2-BTP/seed/dictionary.txt | 1638 ----- .../libraries/2-BTP/seed/reactions.py | 6245 ---------------- .../NIST_Fluorine/CH2F2/seed/dictionary.txt | 389 - .../NIST_Fluorine/CH2F2/seed/reactions.py | 1280 ---- .../NIST_Fluorine/seed/dictionary.txt | 826 --- .../libraries/NIST_Fluorine/seed/reactions.py | 4443 ------------ .../kinetics/libraries/YF/seed/dictionary.txt | 1717 ----- input/kinetics/libraries/YF/seed/reactions.py | 6360 ----------------- 8 files changed, 22898 deletions(-) delete mode 100644 input/kinetics/libraries/2-BTP/seed/dictionary.txt delete mode 100644 input/kinetics/libraries/2-BTP/seed/reactions.py delete mode 100644 input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/dictionary.txt delete mode 100644 input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/reactions.py delete mode 100644 input/kinetics/libraries/NIST_Fluorine/seed/dictionary.txt delete mode 100644 input/kinetics/libraries/NIST_Fluorine/seed/reactions.py delete mode 100644 input/kinetics/libraries/YF/seed/dictionary.txt delete mode 100644 input/kinetics/libraries/YF/seed/reactions.py diff --git a/input/kinetics/libraries/2-BTP/seed/dictionary.txt b/input/kinetics/libraries/2-BTP/seed/dictionary.txt deleted file mode 100644 index 553a7a269e..0000000000 --- a/input/kinetics/libraries/2-BTP/seed/dictionary.txt +++ /dev/null @@ -1,1638 +0,0 @@ -H -multiplicity 2 -1 H u1 p0 c0 - -O2 -multiplicity 3 -1 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -O -multiplicity 3 -1 O u2 p2 c0 - -OH -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -H2 -1 H u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} - -H2O -1 O u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -CO2 -1 O u0 p2 c0 {3,D} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,D} {2,D} - -HO2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -H2O2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -CO -1 O u0 p1 c+1 {2,T} -2 C u0 p1 c-1 {1,T} - -HCO -multiplicity 2 -1 O u0 p2 c0 {2,D} -2 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} - -CH2O -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -C -1 C u0 p2 c0 - -CH -multiplicity 2 -1 C u1 p1 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CH2 -multiplicity 3 -1 C u2 p0 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -HCCO -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u1 p0 c0 {3,D} {4,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {2,S} - -CH3 -multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -C2H -multiplicity 2 -1 C u0 p0 c0 {2,T} {3,S} -2 C u1 p0 c0 {1,T} -3 H u0 p0 c0 {1,S} - -CH2CO -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -C2H2 -1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -CH2* -1 C u0 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -N2 -1 N u0 p1 c0 {2,T} -2 N u0 p1 c0 {1,T} - -AR -1 Ar u0 p4 c0 - -CH3OH -1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} - -CH2OH -multiplicity 2 -1 O u0 p2 c0 {2,S} {5,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} - -CH3O -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -CH4 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -C2H3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -C2H4 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -C2H6 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -C2H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C3H3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 C u1 p0 c0 {2,D} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} - -C2O -multiplicity 3 -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 C u2 p0 c0 {2,D} - -H2CC -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p1 c0 {1,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -HCCOH -1 O u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {4,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {1,S} - -C4H2 -1 C u0 p0 c0 {2,S} {3,T} -2 C u0 p0 c0 {1,S} {4,T} -3 C u0 p0 c0 {1,T} {5,S} -4 C u0 p0 c0 {2,T} {6,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} - -nC4H3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,T} -3 C u1 p0 c0 {1,D} {6,S} -4 C u0 p0 c0 {2,T} {7,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} - -iC4H3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 C u1 p0 c0 {1,D} {3,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {7,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} - -pC3H4 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} - -aC3H4 -1 C u0 p0 c0 {3,D} {4,S} {5,S} -2 C u0 p0 c0 {3,D} {6,S} {7,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -CH3CCH2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -aC3H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {4,S} -2 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -C4H4 -1 C u0 p0 c0 {2,D} {3,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} - -C4H6 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -CH2CHO -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u1 p0 c0 {3,S} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -C3H6 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -iC4H5 -multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 C u1 p0 c0 {1,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -nC4H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u1 p0 c0 {2,D} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} - -CH3CHO -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} - -CH3CO -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,D} {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -CH2OCH2 -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CH2OCH -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u1 p0 c0 {1,S} {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -C3H8 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} - -C4H81 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C4H612 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {4,D} {9,S} {10,S} -4 C u0 p0 c0 {2,D} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} - -C5H5 -multiplicity 2 -1 C u1 p0 c0 {2,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {4,S} {8,S} -4 C u0 p0 c0 {3,S} {5,D} {9,S} -5 C u0 p0 c0 {1,S} {4,D} {10,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} - -C6H5 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {8,S} -2 C u0 p0 c0 {1,B} {4,B} {7,S} -3 C u0 p0 c0 {1,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {6,B} {10,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u1 p0 c0 {4,B} {5,B} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -C6H6 -1 C u0 p0 c0 {2,B} {6,B} {7,S} -2 C u0 p0 c0 {1,B} {3,B} {8,S} -3 C u0 p0 c0 {2,B} {4,B} {9,S} -4 C u0 p0 c0 {3,B} {5,B} {10,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {1,B} {5,B} {12,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} - -C6H5CH2 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {9,S} -5 C u0 p0 c0 {4,B} {6,B} {10,S} -6 C u0 p0 c0 {3,B} {5,B} {11,S} -7 C u1 p0 c0 {1,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -C6H5CH3 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} - -CH3CHCH -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u1 p0 c0 {2,D} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} - -cC3H4 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,D} {6,S} -3 C u0 p0 c0 {1,S} {2,D} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} - -C2H3CHO -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 C u0 p0 c0 {1,D} {2,S} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} - -lC5H7 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {7,S} -2 C u0 p0 c0 {1,D} {4,S} {6,S} -3 C u0 p0 c0 {1,S} {5,D} {8,S} -4 C u1 p0 c0 {2,S} {9,S} {10,S} -5 C u0 p0 c0 {3,D} {11,S} {12,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} - -nC3H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} - -iC3H7 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 C u1 p0 c0 {1,S} {2,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} - -CH3CHOCH2 -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -CH3CH2CHO -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,D} {2,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} - -CH3COCH3 -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,D} {2,S} {3,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} - -H2C4O -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,D} {6,S} {7,S} -3 C u0 p0 c0 {2,D} {4,D} -4 C u0 p0 c0 {3,D} {5,D} -5 C u0 p0 c0 {1,D} {4,D} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C6H2 -1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 C u0 p0 c0 {1,S} {5,T} -4 C u0 p0 c0 {2,S} {6,T} -5 C u0 p0 c0 {3,T} {7,S} -6 C u0 p0 c0 {4,T} {8,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {6,S} - -C6H3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,D} {7,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {5,S} -4 C u1 p0 c0 {1,D} {8,S} -5 C u0 p0 c0 {3,S} {6,T} -6 C u0 p0 c0 {5,T} {9,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {6,S} - -l-C6H4 -1 C u0 p0 c0 {2,D} {3,S} {7,S} -2 C u0 p0 c0 {1,D} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {3,T} {5,S} -5 C u0 p0 c0 {4,S} {6,T} -6 C u0 p0 c0 {5,T} {10,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {6,S} - -o-C6H4 -1 C u0 p0 c0 {2,S} {3,D} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,D} {6,S} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {4,S} {6,T} -6 C u0 p0 c0 {3,S} {5,T} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} - -CH2CHCHCHO -multiplicity 2 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,D} {4,S} {6,S} -3 C u0 p0 c0 {2,D} {5,S} {7,S} -4 C u1 p0 c0 {2,S} {8,S} {9,S} -5 C u0 p0 c0 {1,D} {3,S} {10,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} - -C4H5-2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u1 p0 c0 {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {2,S} {3,T} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} - -C5H6 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -CH3CHCHCO -multiplicity 2 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 C u1 p0 c0 {1,D} {4,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} - -C4H6O25 -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 C u0 p0 c0 {2,S} {4,D} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -C2H3CHOCH2 -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {5,D} {9,S} -5 C u0 p0 c0 {4,D} {10,S} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} - -C4H6-2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {2,S} {3,T} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} - -C4H6O23 -1 O u0 p2 c0 {3,S} {5,S} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {10,S} -5 C u0 p0 c0 {1,S} {4,D} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -CH3CHCHCHO -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 C u0 p0 c0 {1,D} {4,S} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -C4H4O -1 O u0 p2 c0 {4,S} {5,S} -2 C u0 p0 c0 {3,S} {4,D} {6,S} -3 C u0 p0 c0 {2,S} {5,D} {7,S} -4 C u0 p0 c0 {1,S} {2,D} {8,S} -5 C u0 p0 c0 {1,S} {3,D} {9,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} - -C4H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 C u1 p0 c0 {1,S} {8,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -iC4H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 C u1 p0 c0 {2,S} {8,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -iC4H8 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -pC4H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u1 p0 c0 {2,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} - -sC4H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u1 p0 c0 {1,S} {3,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} - -C4H82 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {2,S} {3,D} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} - -iC4H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u1 p0 c0 {1,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} - -C4H10 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -iC4H10 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -tC4H9 -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} - -OC6H4CH3 -multiplicity 2 -1 O u1 p2 c0 {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {12,S} -5 C u0 p0 c0 {3,B} {8,B} {15,S} -6 C u0 p0 c0 {4,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {8,B} {14,S} -8 C u0 p0 c0 {1,S} {5,B} {7,B} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} - -C6H5CHO -1 O u0 p2 c0 {8,D} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {7,B} {13,S} -5 C u0 p0 c0 {3,B} {6,B} {10,S} -6 C u0 p0 c0 {5,B} {7,B} {11,S} -7 C u0 p0 c0 {4,B} {6,B} {12,S} -8 C u0 p0 c0 {1,D} {2,S} {14,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {8,S} - -C6H5CH2OH -1 O u0 p2 c0 {2,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {8,B} {15,S} -6 C u0 p0 c0 {4,B} {7,B} {12,S} -7 C u0 p0 c0 {6,B} {8,B} {13,S} -8 C u0 p0 c0 {5,B} {7,B} {14,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {1,S} - -HOC6H4CH3 -1 O u0 p2 c0 {4,S} {16,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {5,B} {6,B} -4 C u0 p0 c0 {1,S} {5,B} {7,B} -5 C u0 p0 c0 {3,B} {4,B} {15,S} -6 C u0 p0 c0 {3,B} {8,B} {12,S} -7 C u0 p0 c0 {4,B} {8,B} {14,S} -8 C u0 p0 c0 {6,B} {7,B} {13,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {1,S} - -C6H5O -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,B} {7,B} -3 C u0 p0 c0 {2,B} {4,B} {8,S} -4 C u0 p0 c0 {3,B} {5,B} {9,S} -5 C u0 p0 c0 {4,B} {6,B} {10,S} -6 C u0 p0 c0 {5,B} {7,B} {11,S} -7 C u0 p0 c0 {2,B} {6,B} {12,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} - -C6H4O2 -1 O u0 p2 c0 {3,D} -2 O u0 p2 c0 {6,D} -3 C u0 p0 c0 {1,D} {4,S} {8,S} -4 C u0 p0 c0 {3,S} {5,D} {9,S} -5 C u0 p0 c0 {4,D} {6,S} {10,S} -6 C u0 p0 c0 {2,D} {5,S} {7,S} -7 C u0 p0 c0 {6,S} {8,D} {11,S} -8 C u0 p0 c0 {3,S} {7,D} {12,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,S} - -C6H5OH -1 O u0 p2 c0 {2,S} {13,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {8,S} -4 C u0 p0 c0 {2,B} {7,B} {12,S} -5 C u0 p0 c0 {3,B} {6,B} {9,S} -6 C u0 p0 c0 {5,B} {7,B} {10,S} -7 C u0 p0 c0 {4,B} {6,B} {11,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {1,S} - -C5H4O -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {6,S} -3 C u0 p0 c0 {2,S} {4,D} {7,S} -4 C u0 p0 c0 {3,D} {5,S} {8,S} -5 C u0 p0 c0 {4,S} {6,D} {9,S} -6 C u0 p0 c0 {2,S} {5,D} {10,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} - -C5H5O(1,3) -multiplicity 2 -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 C u1 p0 c0 {2,S} {6,S} {9,S} -4 C u0 p0 c0 {1,D} {2,S} {5,S} -5 C u0 p0 c0 {4,S} {6,D} {10,S} -6 C u0 p0 c0 {3,S} {5,D} {11,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} - -C5H5O(2,4) -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} -3 C u0 p0 c0 {2,S} {5,D} {8,S} -4 C u0 p0 c0 {2,S} {6,D} {9,S} -5 C u0 p0 c0 {3,D} {6,S} {10,S} -6 C u0 p0 c0 {4,D} {5,S} {11,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} - -C5H4OH -multiplicity 2 -1 O u0 p2 c0 {2,S} {11,S} -2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 C u1 p0 c0 {2,S} {6,S} {7,S} -4 C u0 p0 c0 {2,D} {5,S} {8,S} -5 C u0 p0 c0 {4,S} {6,D} {9,S} -6 C u0 p0 c0 {3,S} {5,D} {10,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {1,S} - -C5H5OH -1 O u0 p2 c0 {2,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} -3 C u0 p0 c0 {2,S} {5,D} {8,S} -4 C u0 p0 c0 {2,S} {6,D} {9,S} -5 C u0 p0 c0 {3,D} {6,S} {10,S} -6 C u0 p0 c0 {4,D} {5,S} {11,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {1,S} - -c-C4H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u1 p0 c0 {1,S} {4,S} {7,S} -3 C u0 p0 c0 {1,S} {4,D} {8,S} -4 C u0 p0 c0 {2,S} {3,D} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} - -C2H5OH -1 O u0 p2 c0 {2,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} - -CH3CH2O -multiplicity 2 -1 O u1 p2 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -CH3CHOH -multiplicity 2 -1 O u0 p2 c0 {3,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} - -HOC2H4O2 -multiplicity 2 -1 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {5,S} {10,S} -3 O u1 p2 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {2,S} - -CF3-CHF -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u1 p0 c0 {4,S} {5,S} {7,S} -7 H u0 p0 c0 {6,S} - -CHF:CF2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {5,D} {6,S} -5 C u0 p0 c0 {2,S} {3,S} {4,D} -6 H u0 p0 c0 {4,S} - -F -multiplicity 2 -1 F u1 p3 c0 - -CH2F -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -HF -1 F u0 p3 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CHF -1 F u0 p3 c0 {2,S} -2 C u0 p1 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} - -CHF3 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 H u0 p0 c0 {4,S} - -CH2F2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} - -CF -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u1 p1 c0 {1,S} - -CF:O -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 C u1 p0 c0 {1,S} {2,D} - -CHF:O -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} - -CHF2 -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 H u0 p0 c0 {3,S} - -CF2:O -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 O u0 p2 c0 {4,D} -4 C u0 p0 c0 {1,S} {2,S} {3,D} - -CF3 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u1 p0 c0 {1,S} {2,S} {3,S} - -CF2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p1 c0 {1,S} {2,S} - -CF2CO -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 O u0 p2 c0 {5,D} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {3,D} {4,D} - -CH3F -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -CF4 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {5,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} - -CHFCO -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {4,D} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u0 p0 c0 {2,D} {3,D} -5 H u0 p0 c0 {3,S} - -CF3O -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 O u1 p2 c0 {5,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} - -CH2:CF -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -C2HF -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,T} {4,S} -3 C u0 p0 c0 {1,S} {2,T} -4 H u0 p0 c0 {2,S} - -CH2:CHF -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,S} {2,D} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -CH3-CHF -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} - -CH3-CF2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CHF2-CHF -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} -5 C u1 p0 c0 {3,S} {4,S} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} - -CH2:CF2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {4,D} {5,S} {6,S} -4 C u0 p0 c0 {1,S} {2,S} {3,D} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} - -CH2F-CF2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u1 p0 c0 {2,S} {3,S} {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} - -CHF:CHF[Z] -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u0 p0 c0 {2,S} {3,D} {6,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} - -CH2F-CH2 -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u1 p0 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CH2F-CHF -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u1 p0 c0 {2,S} {3,S} {7,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} - -CHF2-CH2 -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 C u1 p0 c0 {3,S} {6,S} {7,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} - -CF3-CH2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} - -CHF2-CF2 -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} -6 C u1 p0 c0 {3,S} {4,S} {5,S} -7 H u0 p0 c0 {5,S} - -CF3-CF2 -multiplicity 2 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {7,S} -5 F u0 p3 c0 {7,S} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u1 p0 c0 {4,S} {5,S} {6,S} - -CF2:CF2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {6,D} -6 C u0 p0 c0 {3,S} {4,S} {5,D} - -CF3-CF3 -1 F u0 p3 c0 {7,S} -2 F u0 p3 c0 {7,S} -3 F u0 p3 c0 {7,S} -4 F u0 p3 c0 {8,S} -5 F u0 p3 c0 {8,S} -6 F u0 p3 c0 {8,S} -7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} -8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} - -C2F2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {2,S} {3,T} - -CHF:CH[Z] -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u1 p0 c0 {2,D} {5,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} - -CF2:CH -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u1 p0 c0 {3,D} {5,S} -5 H u0 p0 c0 {4,S} - -CHF:CF[Z] -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u1 p0 c0 {2,S} {3,D} -5 H u0 p0 c0 {3,S} - -CF2:CF -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u1 p0 c0 {3,S} {4,D} - -CFCO -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {4,D} -3 C u1 p0 c0 {1,S} {4,D} -4 C u0 p0 c0 {2,D} {3,D} - -CF3CO -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 O u0 p2 c0 {6,D} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u1 p0 c0 {4,D} {5,S} - -CF3CHO -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 O u0 p2 c0 {6,D} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {4,D} {5,S} {7,S} -7 H u0 p0 c0 {6,S} - -CF3COF -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {7,S} -5 O u0 p2 c0 {7,D} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u0 p0 c0 {4,S} {5,D} {6,S} - -F2 -1 F u0 p3 c0 {2,S} -2 F u0 p3 c0 {1,S} - -BR -multiplicity 2 -1 Br u1 p3 c0 - -BR2 -1 Br u0 p3 c0 {2,S} -2 Br u0 p3 c0 {1,S} - -HBR -1 Br u0 p3 c0 {2,S} -2 H u0 p0 c0 {1,S} - -BRO -multiplicity 2 -1 Br u0 p3 c0 {2,S} -2 O u1 p2 c0 {1,S} - -CH2BR -multiplicity 2 -1 Br u0 p3 c0 {2,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -BROH -1 Br u0 p3 c0 {2,S} -2 O u0 p2 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} - -C2H3BR -1 Br u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,S} {2,D} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -CF3CCH -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 C u0 p0 c0 {4,S} {6,T} -6 C u0 p0 c0 {5,T} {7,S} -7 H u0 p0 c0 {6,S} - -BTP -1 Br u0 p3 c0 {6,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {5,S} -5 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -6 C u0 p0 c0 {1,S} {5,S} {7,D} -7 C u0 p0 c0 {6,D} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} - -CF3CHCH2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 C u0 p0 c0 {4,S} {6,D} {7,S} -6 C u0 p0 c0 {5,D} {8,S} {9,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {6,S} - -CF3COCH3 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 O u0 p2 c0 {7,D} -5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u0 p0 c0 {4,D} {5,S} {6,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} - -CF3CCH2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -5 C u0 p0 c0 {6,D} {7,S} {8,S} -6 C u1 p0 c0 {4,S} {5,D} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} - -CF3BR -1 Br u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {5,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} - diff --git a/input/kinetics/libraries/2-BTP/seed/reactions.py b/input/kinetics/libraries/2-BTP/seed/reactions.py deleted file mode 100644 index f5c70df7ea..0000000000 --- a/input/kinetics/libraries/2-BTP/seed/reactions.py +++ /dev/null @@ -1,6245 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "2-BTP/seed" -shortDesc = "2-BTP-seed" -longDesc = """ -b'Burgess, D. R., Babushok, V. I., Linteris, G. T., & Manion, J. A. (2015). -A Chemical Kinetic Mechanism for 2-Bromo-3,3,3-trifluoropropene (2-BTP) Flame Inhibition. -International Journal of Chemical Kinetics, 47(9), 533?563. https://doi.org/10.1002/kin.20923 -Obtained from https://onlinelibrary.wiley.com/doi/full/10.1002/kin.20923' - -Training reactions removed using kinetics_library_to_training notebook -""" -autoGenerated=False -entry( - index = 0, - label = "H + O2 <=> O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.203e+16,'cm^3/(mol*s)'), n=-0.671, Ea=(17041,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H + O2 <=> O + OH""", -) - -entry( - index = 1, - label = "H + H <=> H2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.78e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 0.0, '[Ar]': 0.63, '[H][H]': 0.0}), - shortDesc = """The chemkin file reaction is H + H <=> H2""", -) - -entry( - index = 2, - label = "H + H + H2 <=> H2 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H + H + H2 <=> H2 + H2""", -) - -entry( - index = 3, - label = "H + H + H2O <=> H2 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.624e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H + H + H2O <=> H2 + H2O""", -) - -entry( - index = 4, - label = "H + H + CO2 <=> H2 + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", -) - -entry( - index = 5, - label = "H + OH <=> H2O", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 6.3, 'O=C=O': 3.6, '[Ar]': 0.38, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is H + OH <=> H2O""", -) - -entry( - index = 6, - label = "O + H <=> OH", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.428e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is O + H <=> OH""", -) - -entry( - index = 7, - label = "O + O <=> O2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 15.4, 'O=C=O': 3.6, '[Ar]': 0.83, '[C-]#[O+]': 1.75, '[H][H]': 2.4}), - shortDesc = """The chemkin file reaction is O + O <=> O2""", -) - -entry( - index = 8, - label = "H + O2 <=> HO2", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.139e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.594e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={'O': 11.89, 'O=C=O': 2.18, '[Ar]': 0.4, '[C-]#[O+]': 1.09, '[O][O]': 0.85}), - shortDesc = """The chemkin file reaction is H + O2 <=> HO2""", -) - -entry( - index = 9, - label = "OH + OH <=> H2O2", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.11e+14,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.01e+17,'cm^6/(mol^2*s)'), n=-0.584, Ea=(-2293,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'O': 6.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is OH + OH <=> H2O2""", -) - -entry( - index = 10, - label = "HO2 + H <=> O + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HO2 + H <=> O + H2O""", -) - -entry( - index = 11, - label = "HO2 + H <=> OH + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.743e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HO2 + H <=> OH + OH""", -) - -entry( - index = 12, - label = "HO2 + HO2 <=> O2 + H2O2", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", -) - -entry( - index = 13, - label = "OH + HO2 <=> H2O + O2", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.41e+18,'cm^3/(mol*s)'), n=-1.76, Ea=(60,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+85,'cm^3/(mol*s)'), n=-22.3, Ea=(26900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.074e+71,'cm^3/(mol*s)'), n=-16.72, Ea=(32900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=2, Ea=(40000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+136,'cm^3/(mol*s)'), n=-40, Ea=(34800,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is OH + HO2 <=> H2O + O2""", -) - -entry( - index = 14, - label = "H2O2 + H <=> OH + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2O2 + H <=> OH + H2O""", -) - -entry( - index = 15, - label = "H2O2 + OH <=> HO2 + H2O", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+41,'cm^3/(mol*s)'), n=-7, Ea=(37600,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is H2O2 + OH <=> HO2 + H2O""", -) - -entry( - index = 16, - label = "CO + O <=> CO2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CO + O <=> CO2""", -) - -entry( - index = 17, - label = "CO + OH <=> CO2 + H", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(58720,'cm^3/(mol*s)'), n=2.053, Ea=(-355.67,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.83,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CO + OH <=> CO2 + H""", -) - -entry( - index = 18, - label = "CO + O2 <=> CO2 + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CO + O2 <=> CO2 + O""", -) - -entry( - index = 19, - label = "CO + HO2 <=> CO2 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17942.6,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CO + HO2 <=> CO2 + OH""", -) - -entry( - index = 20, - label = "HCO + O <=> CO2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCO + O <=> CO2 + H""", -) - -entry( - index = 21, - label = "HCO <=> CO + H", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.74e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 3.6, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is HCO <=> CO + H""", -) - -entry( - index = 22, - label = "HCO + H2O <=> CO + H + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.122e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCO + H2O <=> CO + H + H2O""", -) - -entry( - index = 23, - label = "CO + H2 <=> CH2O", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CO + H2 <=> CH2O""", -) - -entry( - index = 24, - label = "C + OH <=> CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C + OH <=> CO + H""", -) - -entry( - index = 25, - label = "C + O2 <=> CO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C + O2 <=> CO + O""", -) - -entry( - index = 26, - label = "CH + H <=> C + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + H <=> C + H2""", -) - -entry( - index = 27, - label = "CH + O <=> CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + O <=> CO + H""", -) - -entry( - index = 28, - label = "CH + OH <=> HCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + OH <=> HCO + H""", -) - -entry( - index = 29, - label = "CH + H2 <=> CH2 + H", - degeneracy = 1.0, - duplicate = True, - kinetics = Arrhenius(A=(1.107e+08,'cm^3/(mol*s)'), n=1.79, Ea=(1670,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + H2 <=> CH2 + H""", -) - -entry( - index = 30, - label = "CH + H2O <=> CH2O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + H2O <=> CH2O + H""", -) - -entry( - index = 31, - label = "CH + O2 <=> HCO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + O2 <=> HCO + O""", -) - -entry( - index = 32, - label = "CH + CO <=> HCCO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH + CO <=> HCCO""", -) - -entry( - index = 33, - label = "CH + CO2 <=> HCO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(690,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + CO2 <=> HCO + CO""", -) - -entry( - index = 34, - label = "HCO + H <=> CH2O", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is HCO + H <=> CH2O""", -) - -entry( - index = 35, - label = "CH2 + H <=> CH3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2 + H <=> CH3""", -) - -entry( - index = 36, - label = "CH2 + O <=> HCO + H", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH2 + O <=> HCO + H""", -) - -entry( - index = 37, - label = "CH2 + OH <=> CH2O + H", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH2 + OH <=> CH2O + H""", -) - -entry( - index = 38, - label = "CH2 + OH <=> CH + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + OH <=> CH + H2O""", -) - -entry( - index = 39, - label = "CH2 + H2 <=> H + CH3", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH2 + H2 <=> H + CH3""", -) - -entry( - index = 40, - label = "CH2 + O2 <=> HCO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + O2 <=> HCO + OH""", -) - -entry( - index = 41, - label = "CH2 + O2 <=> CO2 + H + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + O2 <=> CO2 + H + H""", -) - -entry( - index = 42, - label = "CH2 + HO2 <=> CH2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + HO2 <=> CH2O + OH""", -) - -entry( - index = 43, - label = "CH2 + C <=> C2H + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + C <=> C2H + H""", -) - -entry( - index = 44, - label = "CH2 + CO <=> CH2CO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2 + CO <=> CH2CO""", -) - -entry( - index = 45, - label = "CH2 + CH <=> C2H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + CH <=> C2H2 + H""", -) - -entry( - index = 46, - label = "CH2 + CH2 <=> C2H2 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + CH2 <=> C2H2 + H2""", -) - -entry( - index = 47, - label = "CH2* + N2 <=> CH2 + N2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + N2 <=> CH2 + N2""", -) - -entry( - index = 48, - label = "CH2* + AR <=> CH2 + AR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + AR <=> CH2 + AR""", -) - -entry( - index = 49, - label = "CH2* + O <=> CO + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + O <=> CO + H2""", -) - -entry( - index = 50, - label = "CH2* + O2 <=> H + OH + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + O2 <=> H + OH + CO""", -) - -entry( - index = 51, - label = "CH2* + O2 <=> CO + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + O2 <=> CO + H2O""", -) - -entry( - index = 52, - label = "CH2* + H2O <=> CH3OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.1507, T3=(134,'K'), T1=(2383,'K'), T2=(7265,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH3OH""", -) - -entry( - index = 53, - label = "CH2* + H2O <=> CH2 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH2 + H2O""", -) - -entry( - index = 54, - label = "CH2* + CO <=> CH2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CO <=> CH2 + CO""", -) - -entry( - index = 55, - label = "CH2* + CO2 <=> CH2 + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2 + CO2""", -) - -entry( - index = 56, - label = "CH2* + CO2 <=> CH2O + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2O + CO""", -) - -entry( - index = 57, - label = "CH2O + H <=> CH2OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2O + H <=> CH2OH""", -) - -entry( - index = 58, - label = "CH2O + H <=> CH3O", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2O + H <=> CH3O""", -) - -entry( - index = 59, - label = "CH2O + CH <=> CH2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2O + CH <=> CH2CO + H""", -) - -entry( - index = 60, - label = "CH3 + H <=> CH4", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.175e+15,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.193e+32,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3 + H <=> CH4""", -) - -entry( - index = 61, - label = "CH3 + O <=> CH2O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.43e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + O <=> CH2O + H""", -) - -entry( - index = 62, - label = "CH3 + OH <=> CH3OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.2105, T3=(83.5,'K'), T1=(5398,'K'), T2=(8370,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3 + OH <=> CH3OH""", -) - -entry( - index = 63, - label = "CH3 + OH <=> CH2 + H2O", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH3 + OH <=> CH2 + H2O""", -) - -entry( - index = 64, - label = "CH3 + O2 <=> O + CH3O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.083e+13,'cm^3/(mol*s)'), n=0, Ea=(28800,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + O2 <=> O + CH3O""", -) - -entry( - index = 65, - label = "CH3 + O2 <=> OH + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + O2 <=> OH + CH2O""", -) - -entry( - index = 66, - label = "CH3 + HO2 <=> CH3O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.411e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", -) - -entry( - index = 67, - label = "CH3 + C <=> C2H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + C <=> C2H2 + H""", -) - -entry( - index = 68, - label = "CH3 + CH <=> C2H3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CH <=> C2H3 + H""", -) - -entry( - index = 69, - label = "CH3 + CH2 <=> C2H4 + H", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH3 + CH2 <=> C2H4 + H""", -) - -entry( - index = 70, - label = "CH3 + CH3 <=> C2H6", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.24e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(620,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.54e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6220,'cal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1038,'K'), T2=(4970,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3 + CH3 <=> C2H6""", -) - -entry( - index = 71, - label = "CH3 + CH3 <=> H + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.408e+13,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", -) - -entry( - index = 72, - label = "CH3 + HCCO <=> C2H4 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + HCCO <=> C2H4 + CO""", -) - -entry( - index = 73, - label = "CH3 + C2H <=> C3H3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + C2H <=> C3H3 + H""", -) - -entry( - index = 74, - label = "CH3O + H <=> CH3OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.6e+28,'cm^6/(mol^2*s)'), n=-4, Ea=(3025,'cal/mol'), T0=(1,'K')), alpha=0.8902, T3=(144,'K'), T1=(2838,'K'), T2=(45569,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3O + H <=> CH3OH""", -) - -entry( - index = 75, - label = "CH3O + H <=> CH2OH + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3O + H <=> CH2OH + H""", -) - -entry( - index = 76, - label = "CH3O + H <=> CH3 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3O + H <=> CH3 + OH""", -) - -entry( - index = 77, - label = "CH3O + H <=> CH2* + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3O + H <=> CH2* + H2O""", -) - -entry( - index = 78, - label = "CH2OH + H <=> CH3OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+31,'cm^6/(mol^2*s)'), n=-4.8, Ea=(3300,'cal/mol'), T0=(1,'K')), alpha=0.7679, T3=(338,'K'), T1=(1812,'K'), T2=(5081,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3OH""", -) - -entry( - index = 79, - label = "CH2OH + H <=> CH3 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3 + OH""", -) - -entry( - index = 80, - label = "CH2OH + H <=> CH2* + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2OH + H <=> CH2* + H2O""", -) - -entry( - index = 81, - label = "CH4 + CH <=> C2H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH4 + CH <=> C2H4 + H""", -) - -entry( - index = 82, - label = "CH4 + CH2 <=> CH3 + CH3", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH4 + CH2 <=> CH3 + CH3""", -) - -entry( - index = 83, - label = "C2H + H <=> C2H2", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H + H <=> C2H2""", -) - -entry( - index = 84, - label = "C2H + O <=> CH + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H + O <=> CH + CO""", -) - -entry( - index = 85, - label = "C2H + OH <=> H + HCCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H + OH <=> H + HCCO""", -) - -entry( - index = 86, - label = "C2H + O2 <=> HCO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H + O2 <=> HCO + CO""", -) - -entry( - index = 87, - label = "C2O + H <=> CH + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2O + H <=> CH + CO""", -) - -entry( - index = 88, - label = "C2O + O <=> CO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2O + O <=> CO + CO""", -) - -entry( - index = 89, - label = "C2O + OH <=> CO + CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2O + OH <=> CO + CO + H""", -) - -entry( - index = 90, - label = "C2O + O2 <=> CO + CO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2O + O2 <=> CO + CO + O""", -) - -entry( - index = 91, - label = "HCCO + H <=> CH2* + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCO + H <=> CH2* + CO""", -) - -entry( - index = 92, - label = "HCCO + O <=> H + CO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCO + O <=> H + CO + CO""", -) - -entry( - index = 93, - label = "HCCO + O2 <=> OH + CO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCO + O2 <=> OH + CO + CO""", -) - -entry( - index = 94, - label = "HCCO + CH <=> C2H2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCO + CH <=> C2H2 + CO""", -) - -entry( - index = 95, - label = "HCCO + CH2 <=> C2H3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCO + CH2 <=> C2H3 + CO""", -) - -entry( - index = 96, - label = "HCCO + HCCO <=> C2H2 + CO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCO + HCCO <=> C2H2 + CO + CO""", -) - -entry( - index = 97, - label = "C2H2 <=> H2CC", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.091e+15,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.341e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H2 <=> H2CC""", -) - -entry( - index = 98, - label = "C2H3 <=> C2H2 + H", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.573e+08,'s^-1'), n=1.62, Ea=(37048.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.71e+27,'cm^3/(mol*s)'), n=-3.4, Ea=(35798.7,'cal/mol'), T0=(1,'K')), alpha=1.9816, T3=(5383.7,'K'), T1=(4.29,'K'), T2=(-0.08,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H3 <=> C2H2 + H""", -) - -entry( - index = 99, - label = "C2H2 + O <=> CH2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.08e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + O <=> CH2 + CO""", -) - -entry( - index = 100, - label = "C2H2 + O <=> HCCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.632e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + O <=> HCCO + H""", -) - -entry( - index = 101, - label = "C2H2 + OH <=> CH2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", -) - -entry( - index = 102, - label = "C2H2 + OH <=> HCCOH + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + OH <=> HCCOH + H""", -) - -entry( - index = 103, - label = "C2H2 + OH <=> CH3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH3 + CO""", -) - -entry( - index = 104, - label = "C2H2 + HCO <=> C2H3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + HCO <=> C2H3 + CO""", -) - -entry( - index = 105, - label = "C2H2 + CH2 <=> C3H3 + H", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is C2H2 + CH2 <=> C3H3 + H""", -) - -entry( - index = 106, - label = "C2H2 + C2H <=> C4H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + C2H <=> C4H2 + H""", -) - -entry( - index = 107, - label = "C2H2 + C2H <=> nC4H3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H2 + C2H <=> nC4H3""", -) - -entry( - index = 108, - label = "C2H2 + C2H <=> iC4H3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H2 + C2H <=> iC4H3""", -) - -entry( - index = 109, - label = "C2H2 + HCCO <=> C3H3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + HCCO <=> C3H3 + CO""", -) - -entry( - index = 110, - label = "C2H2 + CH3 <=> pC3H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13644,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> pC3H4 + H""", -) - -entry( - index = 111, - label = "C2H2 + CH3 <=> aC3H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22153,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H4 + H""", -) - -entry( - index = 112, - label = "C2H2 + CH3 <=> CH3CCH2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> CH3CCH2""", -) - -entry( - index = 113, - label = "C2H2 + CH3 <=> aC3H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H5""", -) - -entry( - index = 114, - label = "H2CC + H <=> C2H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2CC + H <=> C2H2 + H""", -) - -entry( - index = 115, - label = "H2CC + OH <=> CH2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2CC + OH <=> CH2CO + H""", -) - -entry( - index = 116, - label = "H2CC + O2 <=> HCO + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.947e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2CC + O2 <=> HCO + HCO""", -) - -entry( - index = 117, - label = "H2CC + C2H2 <=> C4H4", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7417,'cal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4164,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is H2CC + C2H2 <=> C4H4""", -) - -entry( - index = 118, - label = "H2CC + C2H4 <=> C4H6", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2CC + C2H4 <=> C4H6""", -) - -entry( - index = 119, - label = "CH2CO + H <=> CH2CHO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.06, Ea=(8500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+41,'cm^6/(mol^2*s)'), n=-7.64, Ea=(11900,'cal/mol'), T0=(1,'K')), alpha=0.337, T3=(1707,'K'), T1=(3200,'K'), T2=(4131,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2CO + H <=> CH2CHO""", -) - -entry( - index = 120, - label = "CH2CO + H <=> CH3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.43, Ea=(2690,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CO + H <=> CH3 + CO""", -) - -entry( - index = 121, - label = "CH2CO + O <=> CH2 + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CO + O <=> CH2 + CO2""", -) - -entry( - index = 122, - label = "HCCOH + H <=> CH2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCOH + H <=> CH2CO + H""", -) - -entry( - index = 123, - label = "C2H3 + H <=> C2H4", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H4""", -) - -entry( - index = 124, - label = "C2H3 + O <=> CH2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + O <=> CH2CO + H""", -) - -entry( - index = 125, - label = "C2H3 + O <=> CH3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + O <=> CH3 + CO""", -) - -entry( - index = 126, - label = "C2H3 + O2 <=> CH2CHO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.803e+10,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + O2 <=> CH2CHO + O""", -) - -entry( - index = 127, - label = "C2H3 + O2 <=> HCO + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.031e+17,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + O2 <=> HCO + CH2O""", -) - -entry( - index = 128, - label = "C2H3 + HO2 <=> CH2CHO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + HO2 <=> CH2CHO + OH""", -) - -entry( - index = 129, - label = "C2H3 + CH3 <=> C3H6", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(10139.8,'K'), efficiencies={'C': 2.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C3H6""", -) - -entry( - index = 130, - label = "C2H3 + CH3 <=> aC3H5 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18618,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> aC3H5 + H""", -) - -entry( - index = 131, - label = "C2H3 + C2H2 <=> C4H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> C4H4 + H""", -) - -entry( - index = 132, - label = "C2H3 + C2H2 <=> iC4H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> iC4H5""", -) - -entry( - index = 133, - label = "C2H3 + C2H3 <=> iC4H5 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13654,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> iC4H5 + H""", -) - -entry( - index = 134, - label = "C2H3 + C2H3 <=> nC4H5 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> nC4H5 + H""", -) - -entry( - index = 135, - label = "CH2CHO <=> CH3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.8e+41,'s^-1'), n=-9.147, Ea=(46900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CHO <=> CH3 + CO""", -) - -entry( - index = 136, - label = "CH2CHO + H <=> CH3CHO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.2e+39,'cm^6/(mol^2*s)'), n=-7.297, Ea=(4700,'cal/mol'), T0=(1,'K')), alpha=0.55, T3=(8900,'K'), T1=(4350,'K'), T2=(7244,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CHO""", -) - -entry( - index = 137, - label = "CH2CHO + H <=> CH3CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CO + H""", -) - -entry( - index = 138, - label = "CH2CHO + H <=> CH3 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3 + HCO""", -) - -entry( - index = 139, - label = "CH2CHO + O2 <=> CH2O + CO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", -) - -entry( - index = 140, - label = "CH3 + CO <=> CH3CO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.85e+07,'cm^3/(mol*s)'), n=1.65, Ea=(6150,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.8e+30,'cm^6/(mol^2*s)'), n=-5.395, Ea=(8600,'cal/mol'), T0=(1,'K')), alpha=0.258, T3=(598,'K'), T1=(21002,'K'), T2=(1773,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3 + CO <=> CH3CO""", -) - -entry( - index = 141, - label = "CH3CO + H <=> CH3CHO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5500,'cal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5132,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3CHO""", -) - -entry( - index = 142, - label = "CH3CO + H <=> CH3 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3 + HCO""", -) - -entry( - index = 143, - label = "CH3CO + O <=> CH3 + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CO + O <=> CH3 + CO2""", -) - -entry( - index = 144, - label = "CH3CO + OH <=> CH3 + CO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CO + OH <=> CH3 + CO + OH""", -) - -entry( - index = 145, - label = "CH3CO + HO2 <=> CH3 + CO2 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CO + HO2 <=> CH3 + CO2 + OH""", -) - -entry( - index = 146, - label = "CH3 + HCO <=> CH3CHO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+48,'cm^6/(mol^2*s)'), n=-9.588, Ea=(5100,'cal/mol'), T0=(1,'K')), alpha=0.6173, T3=(13.08,'K'), T1=(2078,'K'), T2=(5093,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3 + HCO <=> CH3CHO""", -) - -entry( - index = 147, - label = "CH3CHO + H <=> CH4 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH4 + HCO""", -) - -entry( - index = 148, - label = "CH3CHO + HCO <=> CO + HCO + CH4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHO + HCO <=> CO + HCO + CH4""", -) - -entry( - index = 149, - label = "CH2OCH2 <=> CH3 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3 + HCO""", -) - -entry( - index = 150, - label = "CH2OCH2 <=> CH3CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3CHO""", -) - -entry( - index = 151, - label = "CH2OCH2 <=> CH4 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH4 + CO""", -) - -entry( - index = 152, - label = "CH2OCH2 + H <=> C2H3 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H3 + H2O""", -) - -entry( - index = 153, - label = "CH2OCH2 + H <=> C2H4 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.51e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H4 + OH""", -) - -entry( - index = 154, - label = "CH2OCH <=> CH3 + CO", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.16e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH2OCH <=> CH3 + CO""", -) - -entry( - index = 155, - label = "CH2OCH <=> CH2CHO", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CHO""", -) - -entry( - index = 156, - label = "CH2OCH <=> CH2CO + H", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CO + H""", -) - -entry( - index = 157, - label = "C2H4 <=> H2 + H2CC", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.2e+13,'s^-1'), n=0.44, Ea=(88770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.8e+51,'cm^3/(mol*s)'), n=-9.31, Ea=(99860,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H4 <=> H2 + H2CC""", -) - -entry( - index = 158, - label = "C2H4 + H <=> C2H5", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.367e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.027e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9147,'K'), T2=(-152.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H5""", -) - -entry( - index = 159, - label = "C2H4 + O <=> CH3 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + O <=> CH3 + HCO""", -) - -entry( - index = 160, - label = "C2H4 + O <=> CH2 + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(384000,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + O <=> CH2 + CH2O""", -) - -entry( - index = 161, - label = "C2H4 + HCO <=> C2H5 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + HCO <=> C2H5 + CO""", -) - -entry( - index = 162, - label = "C2H4 + CH <=> aC3H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + CH <=> aC3H4 + H""", -) - -entry( - index = 163, - label = "C2H4 + CH <=> pC3H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + CH <=> pC3H4 + H""", -) - -entry( - index = 164, - label = "C2H4 + CH2 <=> aC3H5 + H", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is C2H4 + CH2 <=> aC3H5 + H""", -) - -entry( - index = 165, - label = "C2H4 + CH2* <=> H2CC + CH4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + CH2* <=> H2CC + CH4""", -) - -entry( - index = 166, - label = "C2H4 + C2H <=> C4H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + C2H <=> C4H4 + H""", -) - -entry( - index = 167, - label = "C2H4 + HO2 <=> CH2OCH2 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17100,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + HO2 <=> CH2OCH2 + OH""", -) - -entry( - index = 168, - label = "C2H5 + H <=> C2H6", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H6""", -) - -entry( - index = 169, - label = "C2H5 + O <=> CH3 + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.604e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3 + CH2O""", -) - -entry( - index = 170, - label = "C2H5 + O <=> CH3CHO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3CHO + H""", -) - -entry( - index = 171, - label = "C2H5 + HO2 <=> CH3 + CH2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3 + CH2O + OH""", -) - -entry( - index = 172, - label = "C2H5 + CH3 <=> C3H8", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.8e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H5 + CH3 <=> C3H8""", -) - -entry( - index = 173, - label = "C2H5 + C2H3 <=> C4H81", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8984.5,'cal/mol'), T0=(1,'K')), alpha=0.198, T3=(2277.9,'K'), T1=(60000,'K'), T2=(5723.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> C4H81""", -) - -entry( - index = 174, - label = "C2H5 + C2H3 <=> aC3H5 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(19747,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> aC3H5 + CH3""", -) - -entry( - index = 175, - label = "C2H6 + CH2* <=> C2H5 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H6 + CH2* <=> C2H5 + CH3""", -) - -entry( - index = 176, - label = "C3H3 + O <=> CH2O + C2H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + O <=> CH2O + C2H""", -) - -entry( - index = 177, - label = "C3H3 + O2 <=> CH2CO + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2868,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + O2 <=> CH2CO + HCO""", -) - -entry( - index = 178, - label = "C3H3 + HO2 <=> OH + CO + C2H3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> OH + CO + C2H3""", -) - -entry( - index = 179, - label = "C3H3 + HCCO <=> C4H4 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + HCCO <=> C4H4 + CO""", -) - -entry( - index = 180, - label = "C3H3 + CH <=> iC4H3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + CH <=> iC4H3 + H""", -) - -entry( - index = 181, - label = "C3H3 + CH2 <=> C4H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + CH2 <=> C4H4 + H""", -) - -entry( - index = 182, - label = "C3H3 + CH3 <=> C4H612", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9770,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(9769.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C3H3 + CH3 <=> C4H612""", -) - -entry( - index = 183, - label = "C3H3 + C2H2 <=> C5H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.87e+55,'cm^3/(mol*s)'), n=-12.5, Ea=(42025,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + C2H2 <=> C5H5""", -) - -entry( - index = 184, - label = "C3H3 + C3H3 => C6H5 + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H5 + H""", -) - -entry( - index = 185, - label = "C3H3 + C3H3 => C6H6", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H6""", -) - -entry( - index = 186, - label = "C3H3 + C4H4 <=> C6H5CH2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + C4H4 <=> C6H5CH2""", -) - -entry( - index = 187, - label = "C3H3 + C4H6 <=> C6H5CH3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + C4H6 <=> C6H5CH3 + H""", -) - -entry( - index = 188, - label = "aC3H4 + H <=> CH3CHCH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16300,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H4 + H <=> CH3CHCH""", -) - -entry( - index = 189, - label = "aC3H4 + O <=> C2H4 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H4 + O <=> C2H4 + CO""", -) - -entry( - index = 190, - label = "pC3H4 <=> cC3H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69250,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC3H4 <=> cC3H4""", -) - -entry( - index = 191, - label = "pC3H4 <=> aC3H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91117,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC3H4 <=> aC3H4""", -) - -entry( - index = 192, - label = "pC3H4 + H <=> aC3H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10079,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H4 + H""", -) - -entry( - index = 193, - label = "pC3H4 + H <=> aC3H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H5""", -) - -entry( - index = 194, - label = "pC3H4 + O <=> HCCO + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC3H4 + O <=> HCCO + CH3""", -) - -entry( - index = 195, - label = "pC3H4 + O <=> C2H4 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC3H4 + O <=> C2H4 + CO""", -) - -entry( - index = 196, - label = "cC3H4 <=> aC3H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49594,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is cC3H4 <=> aC3H4""", -) - -entry( - index = 197, - label = "aC3H5 + H <=> C3H6", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is aC3H5 + H <=> C3H6""", -) - -entry( - index = 198, - label = "aC3H5 + O <=> C2H3CHO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H5 + O <=> C2H3CHO + H""", -) - -entry( - index = 199, - label = "aC3H5 + OH <=> C2H3CHO + H + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H5 + OH <=> C2H3CHO + H + H""", -) - -entry( - index = 200, - label = "aC3H5 + O2 <=> CH3CO + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> CH3CO + CH2O""", -) - -entry( - index = 201, - label = "aC3H5 + O2 <=> C2H3CHO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> C2H3CHO + OH""", -) - -entry( - index = 202, - label = "aC3H5 + HO2 <=> OH + C2H3 + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H5 + HO2 <=> OH + C2H3 + CH2O""", -) - -entry( - index = 203, - label = "aC3H5 + CH3 <=> C4H81", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is aC3H5 + CH3 <=> C4H81""", -) - -entry( - index = 204, - label = "aC3H5 + C2H2 <=> lC5H7", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.38e+30,'cm^3/(mol*s)'), n=-6.242, Ea=(12824,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H5 + C2H2 <=> lC5H7""", -) - -entry( - index = 205, - label = "CH3CCH2 + O <=> CH3 + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CCH2 + O <=> CH3 + CH2CO""", -) - -entry( - index = 206, - label = "CH3CCH2 + OH <=> CH3 + CH2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CCH2 + OH <=> CH3 + CH2CO + H""", -) - -entry( - index = 207, - label = "CH3CCH2 + O2 <=> CH3CO + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CCH2 + O2 <=> CH3CO + CH2O""", -) - -entry( - index = 208, - label = "CH3CCH2 + HO2 <=> CH3 + CH2CO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CCH2 + HO2 <=> CH3 + CH2CO + OH""", -) - -entry( - index = 209, - label = "CH3CHCH + O <=> C2H4 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHCH + O <=> C2H4 + HCO""", -) - -entry( - index = 210, - label = "CH3CHCH + OH <=> C2H4 + HCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHCH + OH <=> C2H4 + HCO + H""", -) - -entry( - index = 211, - label = "CH3CHCH + O2 <=> CH3CHO + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHCH + O2 <=> CH3CHO + HCO""", -) - -entry( - index = 212, - label = "CH3CHCH + HO2 <=> C2H4 + HCO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHCH + HO2 <=> C2H4 + HCO + OH""", -) - -entry( - index = 213, - label = "C3H6 + H <=> nC3H7", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C3H6 + H <=> nC3H7""", -) - -entry( - index = 214, - label = "C3H6 + H <=> iC3H7", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C3H6 + H <=> iC3H7""", -) - -entry( - index = 215, - label = "C3H6 + H <=> C2H4 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H6 + H <=> C2H4 + CH3""", -) - -entry( - index = 216, - label = "C3H6 + O <=> CH2CO + CH3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H6 + O <=> CH2CO + CH3 + H""", -) - -entry( - index = 217, - label = "C3H6 + O <=> C2H3CHO + H + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H3CHO + H + H""", -) - -entry( - index = 218, - label = "C3H6 + O <=> C2H5 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H5 + HCO""", -) - -entry( - index = 219, - label = "C3H6 + C2H3 <=> C4H6 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.23e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H6 + C2H3 <=> C4H6 + CH3""", -) - -entry( - index = 220, - label = "C3H6 + HO2 <=> CH3CHOCH2 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> CH3CHOCH2 + OH""", -) - -entry( - index = 221, - label = "C2H3CHO + H <=> C2H4 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.454, Ea=(5820,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3CHO + H <=> C2H4 + HCO""", -) - -entry( - index = 222, - label = "C2H3CHO + O <=> C2H3 + OH + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3CHO + O <=> C2H3 + OH + CO""", -) - -entry( - index = 223, - label = "C2H3CHO + O <=> CH2O + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(220,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3CHO + O <=> CH2O + CH2CO""", -) - -entry( - index = 224, - label = "C2H3CHO + OH <=> C2H3 + H2O + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3CHO + OH <=> C2H3 + H2O + CO""", -) - -entry( - index = 225, - label = "C2H3CHO + C2H3 <=> C4H6 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(14720,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3CHO + C2H3 <=> C4H6 + HCO""", -) - -entry( - index = 226, - label = "CH3CHOCH2 <=> CH3CH2CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.84e+14,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3CH2CHO""", -) - -entry( - index = 227, - label = "CH3CHOCH2 <=> C2H5 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> C2H5 + HCO""", -) - -entry( - index = 228, - label = "CH3CHOCH2 <=> CH3 + CH2CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58800,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH2CHO""", -) - -entry( - index = 229, - label = "CH3CHOCH2 <=> CH3COCH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.01e+14,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3COCH3""", -) - -entry( - index = 230, - label = "CH3CHOCH2 <=> CH3 + CH3CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.54e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH3CO""", -) - -entry( - index = 231, - label = "iC3H7 + H <=> C3H8", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is iC3H7 + H <=> C3H8""", -) - -entry( - index = 232, - label = "iC3H7 + H <=> CH3 + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC3H7 + H <=> CH3 + C2H5""", -) - -entry( - index = 233, - label = "iC3H7 + O <=> CH3CHO + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC3H7 + O <=> CH3CHO + CH3""", -) - -entry( - index = 234, - label = "iC3H7 + HO2 <=> CH3CHO + CH3 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC3H7 + HO2 <=> CH3CHO + CH3 + OH""", -) - -entry( - index = 235, - label = "nC3H7 + H <=> C3H8", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is nC3H7 + H <=> C3H8""", -) - -entry( - index = 236, - label = "nC3H7 + H <=> C2H5 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC3H7 + H <=> C2H5 + CH3""", -) - -entry( - index = 237, - label = "nC3H7 + O <=> C2H5 + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC3H7 + O <=> C2H5 + CH2O""", -) - -entry( - index = 238, - label = "nC3H7 + HO2 <=> C2H5 + OH + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC3H7 + HO2 <=> C2H5 + OH + CH2O""", -) - -entry( - index = 239, - label = "C4H2 + OH <=> H2C4O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-410,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H2 + OH <=> H2C4O + H""", -) - -entry( - index = 240, - label = "C4H2 + C2H <=> C6H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H2 + H""", -) - -entry( - index = 241, - label = "C4H2 + C2H <=> C6H3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+37,'cm^3/(mol*s)'), n=-7.68, Ea=(7100,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H3""", -) - -entry( - index = 242, - label = "H2C4O + H <=> C2H2 + HCCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2C4O + H <=> C2H2 + HCCO""", -) - -entry( - index = 243, - label = "H2C4O + OH <=> CH2CO + HCCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2C4O + OH <=> CH2CO + HCCO""", -) - -entry( - index = 244, - label = "nC4H3 + H <=> iC4H3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10800,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H3 + H <=> iC4H3 + H""", -) - -entry( - index = 245, - label = "nC4H3 + H <=> C2H2 + H2CC", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10014,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H3 + H <=> C2H2 + H2CC""", -) - -entry( - index = 246, - label = "nC4H3 + C2H2 <=> l-C6H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=-0.56, Ea=(10600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> l-C6H4 + H""", -) - -entry( - index = 247, - label = "nC4H3 + C2H2 <=> C6H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+70,'cm^3/(mol*s)'), n=-17.77, Ea=(31300,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> C6H5""", -) - -entry( - index = 248, - label = "nC4H3 + C2H2 <=> o-C6H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.9e+46,'cm^3/(mol*s)'), n=-10.01, Ea=(30100,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> o-C6H4 + H""", -) - -entry( - index = 249, - label = "iC4H3 + H <=> C2H2 + H2CC", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H3 + H <=> C2H2 + H2CC""", -) - -entry( - index = 250, - label = "iC4H3 + O2 <=> HCCO + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H3 + O2 <=> HCCO + CH2CO""", -) - -entry( - index = 251, - label = "C4H4 + O <=> C3H3 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H4 + O <=> C3H3 + HCO""", -) - -entry( - index = 252, - label = "C4H4 + C2H <=> l-C6H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H4 + C2H <=> l-C6H4 + H""", -) - -entry( - index = 253, - label = "nC4H5 + H <=> iC4H5 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H5 + H <=> iC4H5 + H""", -) - -entry( - index = 254, - label = "nC4H5 + HO2 <=> C2H3 + CH2CO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H5 + HO2 <=> C2H3 + CH2CO + OH""", -) - -entry( - index = 255, - label = "nC4H5 + O2 <=> CH2CHCHCHO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> CH2CHCHCHO + O""", -) - -entry( - index = 256, - label = "nC4H5 + O2 <=> HCO + C2H3CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> HCO + C2H3CHO""", -) - -entry( - index = 257, - label = "nC4H5 + C2H2 <=> C6H6 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.33, Ea=(5400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H5 + C2H2 <=> C6H6 + H""", -) - -entry( - index = 258, - label = "nC4H5 + C2H3 <=> C6H6 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3611,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H5 + C2H3 <=> C6H6 + H2""", -) - -entry( - index = 259, - label = "iC4H5 + H <=> C3H3 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H5 + H <=> C3H3 + CH3""", -) - -entry( - index = 260, - label = "iC4H5 + HO2 <=> C2H3 + CH2CO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H5 + HO2 <=> C2H3 + CH2CO + OH""", -) - -entry( - index = 261, - label = "iC4H5 + O2 <=> CH2CO + CH2CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H5 + O2 <=> CH2CO + CH2CHO""", -) - -entry( - index = 262, - label = "iC4H5 + H <=> C4H5-2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H5 + H <=> C4H5-2 + H""", -) - -entry( - index = 263, - label = "C4H5-2 + HO2 <=> OH + C2H2 + CH3CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H5-2 + HO2 <=> OH + C2H2 + CH3CO""", -) - -entry( - index = 264, - label = "C4H5-2 + O2 <=> CH3CO + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H5-2 + O2 <=> CH3CO + CH2CO""", -) - -entry( - index = 265, - label = "C4H5-2 + C2H2 <=> C6H6 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H5-2 + C2H2 <=> C6H6 + H""", -) - -entry( - index = 266, - label = "C4H5-2 + C2H4 <=> C5H6 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H5-2 + C2H4 <=> C5H6 + CH3""", -) - -entry( - index = 267, - label = "C4H6 <=> C4H4 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 <=> C4H4 + H2""", -) - -entry( - index = 268, - label = "C4H6 + H <=> C2H4 + C2H3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21647,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + H <=> C2H4 + C2H3""", -) - -entry( - index = 269, - label = "C4H6 + H <=> pC3H4 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + H <=> pC3H4 + CH3""", -) - -entry( - index = 270, - label = "C4H6 + H <=> aC3H4 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + H <=> aC3H4 + CH3""", -) - -entry( - index = 271, - label = "C4H6 + O <=> CH3CHCHCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + O <=> CH3CHCHCO + H""", -) - -entry( - index = 272, - label = "C4H6 + O <=> CH2CHCHCHO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + O <=> CH2CHCHCHO + H""", -) - -entry( - index = 273, - label = "C4H6 + HO2 <=> C4H6O25 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C4H6O25 + OH""", -) - -entry( - index = 274, - label = "C4H6 + HO2 <=> C2H3CHOCH2 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C2H3CHOCH2 + OH""", -) - -entry( - index = 275, - label = "C4H6 + C2H3 <=> C6H6 + H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3240,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> C6H6 + H2 + H""", -) - -entry( - index = 276, - label = "C4H612 + H <=> C4H6 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H612 + H <=> C4H6 + H""", -) - -entry( - index = 277, - label = "C4H612 + H <=> aC3H4 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H612 + H <=> aC3H4 + CH3""", -) - -entry( - index = 278, - label = "C4H612 + H <=> pC3H4 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H612 + H <=> pC3H4 + CH3""", -) - -entry( - index = 279, - label = "C4H612 + O <=> CH2CO + C2H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H612 + O <=> CH2CO + C2H4""", -) - -entry( - index = 280, - label = "C4H612 <=> C4H6", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H612 <=> C4H6""", -) - -entry( - index = 281, - label = "C4H6-2 <=> C4H6", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H6""", -) - -entry( - index = 282, - label = "C4H6-2 <=> C4H612", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H612""", -) - -entry( - index = 283, - label = "C4H6-2 + H <=> C4H612 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H612 + H""", -) - -entry( - index = 284, - label = "C4H6-2 + H <=> CH3 + pC3H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6-2 + H <=> CH3 + pC3H4""", -) - -entry( - index = 285, - label = "C2H3CHOCH2 <=> C4H6O23", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3CHOCH2 <=> C4H6O23""", -) - -entry( - index = 286, - label = "C4H6O23 <=> CH3CHCHCHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6O23 <=> CH3CHCHCHO""", -) - -entry( - index = 287, - label = "C4H6O23 <=> C2H4 + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69300,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H4 + CH2CO""", -) - -entry( - index = 288, - label = "C4H6O23 <=> C2H2 + CH2OCH2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H2 + CH2OCH2""", -) - -entry( - index = 289, - label = "C4H6O25 <=> C4H4O + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6O25 <=> C4H4O + H2""", -) - -entry( - index = 290, - label = "C4H4O <=> CO + pC3H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H4O <=> CO + pC3H4""", -) - -entry( - index = 291, - label = "C4H4O <=> C2H2 + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H4O <=> C2H2 + CH2CO""", -) - -entry( - index = 292, - label = "CH3CHCHCHO + H <=> CH3 + C2H3CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3 + C2H3CHO""", -) - -entry( - index = 293, - label = "CH3CHCHCHO + H <=> C3H6 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> C3H6 + HCO""", -) - -entry( - index = 294, - label = "C4H7 + H <=> C4H81", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C4H7 + H <=> C4H81""", -) - -entry( - index = 295, - label = "C4H7 + H <=> CH3 + aC3H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+21,'cm^3/(mol*s)'), n=-2, Ea=(11000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H7 + H <=> CH3 + aC3H5""", -) - -entry( - index = 296, - label = "C4H7 + HO2 <=> CH2O + OH + aC3H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H7 + HO2 <=> CH2O + OH + aC3H5""", -) - -entry( - index = 297, - label = "iC4H7 + H <=> iC4H8", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is iC4H7 + H <=> iC4H8""", -) - -entry( - index = 298, - label = "iC4H7 + H <=> CH3CCH2 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+45,'cm^3/(mol*s)'), n=-8.19, Ea=(37890,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H7 + H <=> CH3CCH2 + CH3""", -) - -entry( - index = 299, - label = "iC4H7 + O <=> CH2O + CH3CCH2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H7 + O <=> CH2O + CH3CCH2""", -) - -entry( - index = 300, - label = "iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH""", -) - -entry( - index = 301, - label = "C4H81 + H <=> pC4H9", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C4H81 + H <=> pC4H9""", -) - -entry( - index = 302, - label = "C4H81 + H <=> sC4H9", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C4H81 + H <=> sC4H9""", -) - -entry( - index = 303, - label = "C4H81 + H <=> C2H4 + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H81 + H <=> C2H4 + C2H5""", -) - -entry( - index = 304, - label = "C4H81 + H <=> C3H6 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H81 + H <=> C3H6 + CH3""", -) - -entry( - index = 305, - label = "C4H81 + O <=> nC3H7 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-402,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H81 + O <=> nC3H7 + HCO""", -) - -entry( - index = 306, - label = "C4H81 + O <=> C4H7 + OH", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4470,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is C4H81 + O <=> C4H7 + OH""", -) - -entry( - index = 307, - label = "C4H82 + H <=> sC4H9", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C4H82 + H <=> sC4H9""", -) - -entry( - index = 308, - label = "C4H82 + H <=> C4H7 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H82 + H <=> C4H7 + H2""", -) - -entry( - index = 309, - label = "C4H82 + O <=> C2H4 + CH3CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H82 + O <=> C2H4 + CH3CHO""", -) - -entry( - index = 310, - label = "C4H82 + OH <=> C4H7 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H82 + OH <=> C4H7 + H2O""", -) - -entry( - index = 311, - label = "C4H82 + O2 <=> C4H7 + HO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(53300,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H82 + O2 <=> C4H7 + HO2""", -) - -entry( - index = 312, - label = "C4H82 + HO2 <=> C4H7 + H2O2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H82 + HO2 <=> C4H7 + H2O2""", -) - -entry( - index = 313, - label = "C4H82 + CH3 <=> C4H7 + CH4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H82 + CH3 <=> C4H7 + CH4""", -) - -entry( - index = 314, - label = "iC4H8 + H <=> iC4H9", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is iC4H8 + H <=> iC4H9""", -) - -entry( - index = 315, - label = "iC4H8 + H <=> C3H6 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H8 + H <=> C3H6 + CH3""", -) - -entry( - index = 316, - label = "iC4H8 + O <=> CH3 + CH3 + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H8 + O <=> CH3 + CH3 + CH2CO""", -) - -entry( - index = 317, - label = "iC4H8 + O <=> iC3H7 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H8 + O <=> iC3H7 + HCO""", -) - -entry( - index = 318, - label = "pC4H9 + H <=> C4H10", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is pC4H9 + H <=> C4H10""", -) - -entry( - index = 319, - label = "pC4H9 + H <=> C2H5 + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC4H9 + H <=> C2H5 + C2H5""", -) - -entry( - index = 320, - label = "pC4H9 + O <=> nC3H7 + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC4H9 + O <=> nC3H7 + CH2O""", -) - -entry( - index = 321, - label = "pC4H9 + HO2 <=> nC3H7 + OH + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC4H9 + HO2 <=> nC3H7 + OH + CH2O""", -) - -entry( - index = 322, - label = "C3H6 + CH3 <=> sC4H9", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.7e+11,'cm^3/(mol*s)'), n=0, Ea=(7403.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.31e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(1831,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> sC4H9""", -) - -entry( - index = 323, - label = "sC4H9 + H <=> C4H10", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H10""", -) - -entry( - index = 324, - label = "sC4H9 + H <=> C2H5 + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is sC4H9 + H <=> C2H5 + C2H5""", -) - -entry( - index = 325, - label = "sC4H9 + O <=> CH3CHO + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is sC4H9 + O <=> CH3CHO + C2H5""", -) - -entry( - index = 326, - label = "sC4H9 + HO2 <=> CH3CHO + C2H5 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is sC4H9 + HO2 <=> CH3CHO + C2H5 + OH""", -) - -entry( - index = 327, - label = "C3H6 + CH3 <=> iC4H9", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8003.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(2431.1,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> iC4H9""", -) - -entry( - index = 328, - label = "iC4H9 + H <=> iC4H10", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.27e+56,'cm^6/(mol^2*s)'), n=-11.74, Ea=(6430.8,'cal/mol'), T0=(1,'K')), alpha=0.506, T3=(1266.6,'K'), T1=(1266.6,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC4H10""", -) - -entry( - index = 329, - label = "iC4H9 + H <=> iC3H7 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+35,'cm^3/(mol*s)'), n=-5.83, Ea=(22470,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC3H7 + CH3""", -) - -entry( - index = 330, - label = "iC4H9 + O <=> iC3H7 + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H9 + O <=> iC3H7 + CH2O""", -) - -entry( - index = 331, - label = "iC4H9 + HO2 <=> iC3H7 + CH2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H9 + HO2 <=> iC3H7 + CH2O + OH""", -) - -entry( - index = 332, - label = "tC4H9 <=> iC4H8 + H", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+13,'s^-1'), n=0, Ea=(38150.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.9e+41,'cm^3/(mol*s)'), n=-7.36, Ea=(36631.7,'cal/mol'), T0=(1,'K')), alpha=0.293, T3=(649,'K'), T1=(60000,'K'), T2=(3425.9,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is tC4H9 <=> iC4H8 + H""", -) - -entry( - index = 333, - label = "tC4H9 + H <=> iC4H10", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.47e+61,'cm^6/(mol^2*s)'), n=-12.94, Ea=(8000,'cal/mol'), T0=(1,'K')), T3=(1456.4,'K'), T1=(1000,'K'), T2=(10000.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC4H10""", -) - -entry( - index = 334, - label = "tC4H9 + H <=> iC3H7 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+36,'cm^3/(mol*s)'), n=-6.12, Ea=(25640,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC3H7 + CH3""", -) - -entry( - index = 335, - label = "tC4H9 + O <=> CH3COCH3 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is tC4H9 + O <=> CH3COCH3 + CH3""", -) - -entry( - index = 336, - label = "tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH""", -) - -entry( - index = 337, - label = "CH3COCH3 + H <=> H2 + CH2CO + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3COCH3 + H <=> H2 + CH2CO + CH3""", -) - -entry( - index = 338, - label = "CH3COCH3 + O <=> OH + CH2CO + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3COCH3 + O <=> OH + CH2CO + CH3""", -) - -entry( - index = 339, - label = "CH3COCH3 + OH <=> H2O + CH2CO + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3COCH3 + OH <=> H2O + CH2CO + CH3""", -) - -entry( - index = 340, - label = "nC3H7 + CH3 <=> C4H10", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.68e+61,'cm^6/(mol^2*s)'), n=-13.24, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is nC3H7 + CH3 <=> C4H10""", -) - -entry( - index = 341, - label = "C2H5 + C2H5 <=> C4H10", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.88e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.61e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H5 + C2H5 <=> C4H10""", -) - -entry( - index = 342, - label = "iC3H7 + CH3 <=> iC4H10", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.16e+61,'cm^6/(mol^2*s)'), n=-13.33, Ea=(3903.4,'cal/mol'), T0=(1,'K')), alpha=0.93106, T3=(1265.3,'K'), T1=(5469.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is iC3H7 + CH3 <=> iC4H10""", -) - -entry( - index = 343, - label = "C6H3 + H <=> C4H2 + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H3 + H <=> C4H2 + C2H2""", -) - -entry( - index = 344, - label = "l-C6H4 + H <=> C6H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+78,'cm^3/(mol*s)'), n=-19.72, Ea=(31400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is l-C6H4 + H <=> C6H5""", -) - -entry( - index = 345, - label = "l-C6H4 + H <=> o-C6H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+54,'cm^3/(mol*s)'), n=-11.7, Ea=(34500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is l-C6H4 + H <=> o-C6H4 + H""", -) - -entry( - index = 346, - label = "C4H2 + C2H2 <=> o-C6H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+78,'cm^3/(mol*s)'), n=-19.31, Ea=(67920,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H2 + C2H2 <=> o-C6H4""", -) - -entry( - index = 347, - label = "o-C6H4 + OH <=> CO + C5H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is o-C6H4 + OH <=> CO + C5H5""", -) - -entry( - index = 348, - label = "C6H5CH3 + H <=> C6H6 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH3 + H <=> C6H6 + CH3""", -) - -entry( - index = 349, - label = "C6H5CH3 + O <=> OC6H4CH3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3795,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH3 + O <=> OC6H4CH3 + H""", -) - -entry( - index = 350, - label = "C6H5CH2 + H <=> C6H5CH3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+103,'cm^6/(mol^2*s)'), n=-24.63, Ea=(14590,'cal/mol'), T0=(1,'K')), alpha=0.431, T3=(383,'K'), T1=(152,'K'), T2=(4730,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5CH3""", -) - -entry( - index = 351, - label = "C6H5CH2 + H <=> C6H5 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+66,'cm^3/(mol*s)'), n=-13.94, Ea=(64580,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5 + CH3""", -) - -entry( - index = 352, - label = "C6H5CH2 + O <=> C6H5CHO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH2 + O <=> C6H5CHO + H""", -) - -entry( - index = 353, - label = "C6H5CH2 + HO2 <=> C6H5CHO + H + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH2 + HO2 <=> C6H5CHO + H + OH""", -) - -entry( - index = 354, - label = "C6H5CH2OH + OH <=> C6H5CHO + H2O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH2OH + OH <=> C6H5CHO + H2O + H""", -) - -entry( - index = 355, - label = "C6H5CH2OH + H <=> C6H5CHO + H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(8235,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H5CHO + H2 + H""", -) - -entry( - index = 356, - label = "C6H5CH2OH + H <=> C6H6 + CH2OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H6 + CH2OH""", -) - -entry( - index = 357, - label = "C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H""", -) - -entry( - index = 358, - label = "C6H5CHO + H <=> C6H6 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CHO + H <=> C6H6 + HCO""", -) - -entry( - index = 359, - label = "OC6H4CH3 + H <=> HOC6H4CH3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+93,'cm^6/(mol^2*s)'), n=-21.84, Ea=(13880,'cal/mol'), T0=(1,'K')), alpha=0.043, T3=(304.2,'K'), T1=(60000,'K'), T2=(5896.4,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> HOC6H4CH3""", -) - -entry( - index = 360, - label = "OC6H4CH3 + H <=> C6H5O + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> C6H5O + CH3""", -) - -entry( - index = 361, - label = "OC6H4CH3 + O <=> C6H4O2 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is OC6H4CH3 + O <=> C6H4O2 + CH3""", -) - -entry( - index = 362, - label = "HOC6H4CH3 + H <=> C6H5CH3 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.21e+13,'cm^3/(mol*s)'), n=0, Ea=(7910,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5CH3 + OH""", -) - -entry( - index = 363, - label = "HOC6H4CH3 + H <=> C6H5OH + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5OH + CH3""", -) - -entry( - index = 364, - label = "C6H5 + H <=> C6H6", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(584.9,'K'), T2=(6113,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C6H5 + H <=> C6H6""", -) - -entry( - index = 365, - label = "C6H6 + OH <=> C6H5OH + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H6 + OH <=> C6H5OH + H""", -) - -entry( - index = 366, - label = "C6H6 + O <=> C6H5O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4910,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H6 + O <=> C6H5O + H""", -) - -entry( - index = 367, - label = "C6H6 + O <=> C5H5 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H6 + O <=> C5H5 + HCO""", -) - -entry( - index = 368, - label = "C6H5 <=> o-C6H4 + H", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+12,'s^-1'), n=0.616, Ea=(77313,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+84,'cm^3/(mol*s)'), n=-18.866, Ea=(90064,'cal/mol'), T0=(1,'K')), alpha=0.902, T3=(696,'K'), T1=(358,'K'), T2=(3856,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C6H5 <=> o-C6H4 + H""", -) - -entry( - index = 369, - label = "C6H5 + O2 <=> C6H5O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6120,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H5O + O""", -) - -entry( - index = 370, - label = "C6H5 + O2 <=> C6H4O2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8980,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H4O2 + H""", -) - -entry( - index = 371, - label = "C6H5 + O <=> C5H5 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5 + O <=> C5H5 + CO""", -) - -entry( - index = 372, - label = "C6H5 + OH <=> C6H5O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5 + OH <=> C6H5O + H""", -) - -entry( - index = 373, - label = "C6H5 + HO2 <=> C6H5O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5 + HO2 <=> C6H5O + OH""", -) - -entry( - index = 374, - label = "C6H4O2 <=> C5H4O + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(59000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H4O2 <=> C5H4O + CO""", -) - -entry( - index = 375, - label = "C6H4O2 + H <=> CO + C5H5O(1,3)", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H4O2 + H <=> CO + C5H5O(1,3)""", -) - -entry( - index = 376, - label = "C6H5O + H <=> C5H5 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H5 + HCO""", -) - -entry( - index = 377, - label = "C6H5O + H <=> C5H6 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H6 + CO""", -) - -entry( - index = 378, - label = "C6H5O <=> CO + C5H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.76e+54,'s^-1'), n=-12.06, Ea=(72800,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5O <=> CO + C5H5""", -) - -entry( - index = 379, - label = "C6H5O + O <=> C6H4O2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=0.47, Ea=(795,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5O + O <=> C6H4O2 + H""", -) - -entry( - index = 380, - label = "C6H5OH <=> C5H6 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(60808,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5OH <=> C5H6 + CO""", -) - -entry( - index = 381, - label = "C5H6 + H <=> C2H2 + aC3H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.74e+36,'cm^3/(mol*s)'), n=-6.18, Ea=(32890,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H6 + H <=> C2H2 + aC3H5""", -) - -entry( - index = 382, - label = "C5H6 + H <=> lC5H7", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.27e+126,'cm^3/(mol*s)'), n=-32.3, Ea=(82348,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H6 + H <=> lC5H7""", -) - -entry( - index = 383, - label = "C5H6 + O <=> C5H5O(1,3) + H", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8.91e+12,'cm^3/(mol*s)'), n=-0.15, Ea=(590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=-0.06, Ea=(200,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is C5H6 + O <=> C5H5O(1,3) + H""", -) - -entry( - index = 384, - label = "C5H6 + O <=> nC4H5 + CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.7e+51,'cm^3/(mol*s)'), n=-11.09, Ea=(33240,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H6 + O <=> nC4H5 + CO + H""", -) - -entry( - index = 385, - label = "C5H5 + H <=> C5H6", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+80,'cm^6/(mol^2*s)'), n=-18.28, Ea=(12994,'cal/mol'), T0=(1,'K')), alpha=0.068, T3=(400.7,'K'), T1=(4135.8,'K'), T2=(5501.9,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C5H5 + H <=> C5H6""", -) - -entry( - index = 386, - label = "C5H5 + O2 <=> C5H5O(2,4) + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.78e+15,'cm^3/(mol*s)'), n=-0.73, Ea=(48740,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H5O(2,4) + O""", -) - -entry( - index = 387, - label = "C5H5 + O <=> C5H4O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.81e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(20,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5 + O <=> C5H4O + H""", -) - -entry( - index = 388, - label = "C5H5 + O <=> nC4H5 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=-0.17, Ea=(440,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5 + O <=> nC4H5 + CO""", -) - -entry( - index = 389, - label = "C5H5 + OH <=> C5H4OH + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.51e+57,'cm^3/(mol*s)'), n=-12.18, Ea=(48350,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H4OH + H""", -) - -entry( - index = 390, - label = "C5H5 + OH <=> C5H5O(2,4) + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36e+51,'cm^3/(mol*s)'), n=-10.46, Ea=(57100,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5O(2,4) + H""", -) - -entry( - index = 391, - label = "C5H5 + HO2 <=> C5H5O(2,4) + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.27e+29,'cm^3/(mol*s)'), n=-4.69, Ea=(11650,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5 + HO2 <=> C5H5O(2,4) + OH""", -) - -entry( - index = 392, - label = "C5H5 + OH <=> C5H5OH", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.49e+14,'cm^3/(mol*s)'), n=-0.85, Ea=(-2730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+43,'cm^3/(mol*s)'), n=-8.76, Ea=(18730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+59,'cm^3/(mol*s)'), n=-13.08, Ea=(33450,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5OH""", -) - -entry( - index = 393, - label = "C5H5 + O2 <=> C5H4O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0.08, Ea=(18000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H4O + OH""", -) - -entry( - index = 394, - label = "C5H5O(1,3) <=> c-C4H5 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(36000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5O(1,3) <=> c-C4H5 + CO""", -) - -entry( - index = 395, - label = "C5H4O <=> C2H2 + C2H2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+41,'s^-1'), n=-7.87, Ea=(98700,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H4O <=> C2H2 + C2H2 + CO""", -) - -entry( - index = 396, - label = "C5H4O + H <=> CO + c-C4H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H4O + H <=> CO + c-C4H5""", -) - -entry( - index = 397, - label = "C5H4O + O <=> CO + HCO + C3H3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-858,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H4O + O <=> CO + HCO + C3H3""", -) - -entry( - index = 398, - label = "c-C4H5 + H <=> C4H6", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C4H6""", -) - -entry( - index = 399, - label = "c-C4H5 + H <=> C2H4 + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C2H4 + C2H2""", -) - -entry( - index = 400, - label = "c-C4H5 + O <=> CH2CHO + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is c-C4H5 + O <=> CH2CHO + C2H2""", -) - -entry( - index = 401, - label = "c-C4H5 + O2 <=> CH2CHO + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is c-C4H5 + O2 <=> CH2CHO + CH2CO""", -) - -entry( - index = 402, - label = "c-C4H5 <=> C4H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'s^-1'), n=0, Ea=(52000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is c-C4H5 <=> C4H4 + H""", -) - -entry( - index = 403, - label = "c-C4H5 <=> C2H3 + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is c-C4H5 <=> C2H3 + C2H2""", -) - -entry( - index = 404, - label = "aC3H5 + C2H3 <=> lC5H7 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H5 + C2H3 <=> lC5H7 + H""", -) - -entry( - index = 405, - label = "lC5H7 + O <=> C2H3CHO + C2H3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is lC5H7 + O <=> C2H3CHO + C2H3""", -) - -entry( - index = 406, - label = "lC5H7 + OH <=> C2H3CHO + C2H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is lC5H7 + OH <=> C2H3CHO + C2H4""", -) - -entry( - index = 407, - label = "C2H5OH <=> CH3 + CH2OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(82000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H5OH <=> CH3 + CH2OH""", -) - -entry( - index = 408, - label = "C2H5OH <=> C2H4 + H2O", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H5OH <=> C2H4 + H2O""", -) - -entry( - index = 409, - label = "CH3CH2O <=> CH3CHO + H", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+34,'cm^3/(mol*s)'), n=-5.89, Ea=(25274,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3CHO + H""", -) - -entry( - index = 410, - label = "CH3CH2O <=> CH3 + CH2O", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.35e+37,'cm^3/(mol*s)'), n=-6.96, Ea=(23800,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3 + CH2O""", -) - -entry( - index = 411, - label = "CH3CH2O + CO <=> C2H5 + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(468,'cm^3/(mol*s)'), n=3.16, Ea=(5380,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CH2O + CO <=> C2H5 + CO2""", -) - -entry( - index = 412, - label = "CH3CH2O + H <=> CH3 + CH2OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CH2O + H <=> CH3 + CH2OH""", -) - -entry( - index = 413, - label = "CH3CH2O + H <=> C2H4 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CH2O + H <=> C2H4 + H2O""", -) - -entry( - index = 414, - label = "CH3CHOH + O2 <=> CH3CHO + HO2", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.43e+14,'cm^3/(mol*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH3CHOH + O2 <=> CH3CHO + HO2""", -) - -entry( - index = 415, - label = "CH3CHOH + H <=> C2H4 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOH + H <=> C2H4 + H2O""", -) - -entry( - index = 416, - label = "CH3CHOH + H <=> CH3 + CH2OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOH + H <=> CH3 + CH2OH""", -) - -entry( - index = 417, - label = "CH3CHOH + HO2 <=> CH3CHO + OH + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOH + HO2 <=> CH3CHO + OH + OH""", -) - -entry( - index = 418, - label = "CH3CHOH <=> CH3CHO + H", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH3CHOH <=> CH3CHO + H""", -) - -entry( - index = 419, - label = "HOC2H4O2 <=> CH2O + CH2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'s^-1'), n=0, Ea=(24500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HOC2H4O2 <=> CH2O + CH2O + OH""", -) - -entry( - index = 420, - label = "C2H5 + HO2 <=> CH3CH2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3CH2O + OH""", -) - -entry( - index = 421, - label = "CF3-CHF <=> CHF:CF2 + F", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = """The chemkin file reaction is CF3-CHF <=> CHF:CF2 + F""", -) - -entry( - index = 422, - label = "CH2F + H <=> CH2* + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + H <=> CH2* + HF""", -) - -entry( - index = 423, - label = "CH2F + H <=> CHF + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + H <=> CHF + H2""", -) - -entry( - index = 424, - label = "CHF3 + H <=> CH2F2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF3 + H <=> CH2F2 + F""", -) - -entry( - index = 425, - label = "CH + HF <=> CF + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + HF <=> CF + H2""", -) - -entry( - index = 426, - label = "CO + F <=> CF:O", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 18.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CO + F <=> CF:O""", -) - -entry( - index = 427, - label = "CF:O + H <=> CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + H <=> CO + HF""", -) - -entry( - index = 428, - label = "CH2F + O <=> CHF:O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + O <=> CHF:O + H""", -) - -entry( - index = 429, - label = "CHF2 + O <=> CF2:O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + O <=> CF2:O + H""", -) - -entry( - index = 430, - label = "CF3 + O <=> CF2:O + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + O <=> CF2:O + F""", -) - -entry( - index = 431, - label = "CH2F + OH <=> CH2O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + OH <=> CH2O + HF""", -) - -entry( - index = 432, - label = "CHF2 + OH <=> CHF:O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + OH <=> CHF:O + HF""", -) - -entry( - index = 433, - label = "CF3 + OH <=> CF2:O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + OH <=> CF2:O + HF""", -) - -entry( - index = 434, - label = "CH2F + CF2 <=> CHF:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CHF:CF2 + H""", -) - -entry( - index = 435, - label = "CF:O + CHF2 <=> CF2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + CHF2 <=> CF2CO + HF""", -) - -entry( - index = 436, - label = "CF2CO + H <=> CHF2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2CO + H <=> CHF2 + CO""", -) - -entry( - index = 437, - label = "HF <=> H + F", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.12e+13,'cm^3/(mol*s)'), n=0, Ea=(99320,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is HF <=> H + F""", -) - -entry( - index = 438, - label = "CH3F <=> CH2* + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3F <=> CH2* + HF""", -) - -entry( - index = 439, - label = "CHF + HF <=> CH2F2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF + HF <=> CH2F2""", -) - -entry( - index = 440, - label = "CHF3 <=> CF2 + HF", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.41e+30,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF3 <=> CF2 + HF""", -) - -entry( - index = 441, - label = "CF4 <=> CF3 + F", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CF4 <=> CF3 + F""", -) - -entry( - index = 442, - label = "CH2* + HF <=> CHF + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + HF <=> CHF + H2""", -) - -entry( - index = 443, - label = "CH3 + F <=> CH2* + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + F <=> CH2* + HF""", -) - -entry( - index = 444, - label = "CH3 + F <=> CH2F + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + F <=> CH2F + H""", -) - -entry( - index = 445, - label = "CHF + HF <=> CF2 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.77e+06,'cm^3/(mol*s)'), n=1.35, Ea=(17900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + HF <=> CF2 + H2""", -) - -entry( - index = 446, - label = "CHF2 + H <=> CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + H <=> CHF + HF""", -) - -entry( - index = 447, - label = "CHF2 + H <=> CF2 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + H <=> CF2 + H2""", -) - -entry( - index = 448, - label = "CH2F + F <=> CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + F <=> CHF + HF""", -) - -entry( - index = 449, - label = "CF3 + H <=> CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + H <=> CF2 + HF""", -) - -entry( - index = 450, - label = "CHF2 + F <=> CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + F <=> CF2 + HF""", -) - -entry( - index = 451, - label = "CF4 + H <=> CHF3 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF4 + H <=> CHF3 + F""", -) - -entry( - index = 452, - label = "HCO + CH2F <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCO + CH2F <=> CH2CO + HF""", -) - -entry( - index = 453, - label = "HCO + CHF2 <=> CHFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CHFCO + HF""", -) - -entry( - index = 454, - label = "HCO + CF3 <=> CF2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCO + CF3 <=> CF2CO + HF""", -) - -entry( - index = 455, - label = "CH2F + O2 => CHF:O + O + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(28500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + O2 => CHF:O + O + H""", -) - -entry( - index = 456, - label = "CHF2 + O2 => CF2:O + O + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(16500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + O2 => CF2:O + O + H""", -) - -entry( - index = 457, - label = "CF3 + O2 <=> CF3O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + O2 <=> CF3O + O""", -) - -entry( - index = 458, - label = "CH2F + HO2 => CHF:O + OH + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + HO2 => CHF:O + OH + H""", -) - -entry( - index = 459, - label = "CHF2 + HO2 => CF2:O + OH + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + HO2 => CF2:O + OH + H""", -) - -entry( - index = 460, - label = "CF3 + HO2 <=> CF3O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", -) - -entry( - index = 461, - label = "CF3O <=> CF2:O + F", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CF3O <=> CF2:O + F""", -) - -entry( - index = 462, - label = "CF3O + H2 => CF2:O + HF + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + H2 => CF2:O + HF + H""", -) - -entry( - index = 463, - label = "CF3O + H2O => CF2:O + HF + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + H2O => CF2:O + HF + OH""", -) - -entry( - index = 464, - label = "CF3O + CH4 => CF2:O + HF + CH3", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + CH4 => CF2:O + HF + CH3""", -) - -entry( - index = 465, - label = "CF3O + C2H6 => CF2:O + HF + C2H5", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + C2H6 => CF2:O + HF + C2H5""", -) - -entry( - index = 466, - label = "CF3O + C2H4 => CF2:O + HF + C2H3", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + C2H4 => CF2:O + HF + C2H3""", -) - -entry( - index = 467, - label = "CF3O + C2H2 => CF2:O + CH2:CF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + C2H2 => CF2:O + CH2:CF""", -) - -entry( - index = 468, - label = "CF3O + CH2O => CF2:O + HF + HCO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + CH2O => CF2:O + HF + HCO""", -) - -entry( - index = 469, - label = "CF3O + HCO => CF2:O + HF + CO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + HCO => CF2:O + HF + CO""", -) - -entry( - index = 470, - label = "CHF + O2 <=> CHF:O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(16500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + O2 <=> CHF:O + O""", -) - -entry( - index = 471, - label = "CF2 + O2 <=> CF2:O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + O2 <=> CF2:O + O""", -) - -entry( - index = 472, - label = "CHF + O <=> CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + O <=> CO + HF""", -) - -entry( - index = 473, - label = "CF2 + O <=> CF:O + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + O <=> CF:O + F""", -) - -entry( - index = 474, - label = "CHF + OH <=> CHF:O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + OH <=> CHF:O + H""", -) - -entry( - index = 475, - label = "CF2 + OH <=> CF2:O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + OH <=> CF2:O + H""", -) - -entry( - index = 476, - label = "CHF + OH <=> HCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + OH <=> HCO + HF""", -) - -entry( - index = 477, - label = "CF2 + OH <=> CF:O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + OH <=> CF:O + HF""", -) - -entry( - index = 478, - label = "CHF + HO2 <=> CHF:O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + HO2 <=> CHF:O + OH""", -) - -entry( - index = 479, - label = "CF2 + HO2 <=> CF2:O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CF2:O + OH""", -) - -entry( - index = 480, - label = "CHF + HO2 <=> CH2F + O2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + HO2 <=> CH2F + O2""", -) - -entry( - index = 481, - label = "CF2 + HO2 <=> CHF2 + O2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CHF2 + O2""", -) - -entry( - index = 482, - label = "CHF + H2O <=> CH2O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + H2O <=> CH2O + HF""", -) - -entry( - index = 483, - label = "CF2 + H2O <=> CHF:O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + H2O <=> CHF:O + HF""", -) - -entry( - index = 484, - label = "CF2 <=> CF + F", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CF2 <=> CF + F""", -) - -entry( - index = 485, - label = "CH2O + CHF <=> HCO + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2O + CHF <=> HCO + CH2F""", -) - -entry( - index = 486, - label = "CH2O + CHF <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2O + CHF <=> CH2CO + HF""", -) - -entry( - index = 487, - label = "CH2O + CF2 <=> HCO + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2O + CF2 <=> HCO + CHF2""", -) - -entry( - index = 488, - label = "CH2O + CF2 <=> CHFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2O + CF2 <=> CHFCO + HF""", -) - -entry( - index = 489, - label = "HCO + CHF <=> CO + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCO + CHF <=> CO + CH2F""", -) - -entry( - index = 490, - label = "HCO + CF2 <=> CO + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCO + CF2 <=> CO + CHF2""", -) - -entry( - index = 491, - label = "CF + O2 <=> CF:O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + O2 <=> CF:O + O""", -) - -entry( - index = 492, - label = "CF + H2O <=> CHF:O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + H2O <=> CHF:O + H""", -) - -entry( - index = 493, - label = "CF + H <=> C + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + H <=> C + HF""", -) - -entry( - index = 494, - label = "CF + O <=> CO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + O <=> CO + F""", -) - -entry( - index = 495, - label = "CF + OH <=> CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + OH <=> CO + HF""", -) - -entry( - index = 496, - label = "CF + HO2 => CF:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + HO2 => CF:O + OH""", -) - -entry( - index = 497, - label = "CF + CH3 => CH2:CF + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + CH3 => CH2:CF + H""", -) - -entry( - index = 498, - label = "CF + C2H3 => C2HF + CH2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + C2H3 => C2HF + CH2""", -) - -entry( - index = 499, - label = "CF + CH2 => C2HF + H", - degeneracy = 1.0, - duplicate = True, - reversible = False, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CF + CH2 => C2HF + H""", -) - -entry( - index = 500, - label = "CF + CH4 => CH2:CHF + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + CH4 => CH2:CHF + H""", -) - -entry( - index = 501, - label = "CF + C2H4 => C2H2 + CH2F", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + C2H4 => C2H2 + CH2F""", -) - -entry( - index = 502, - label = "CHF:O <=> CO + HF", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CHF:O <=> CO + HF""", -) - -entry( - index = 503, - label = "CF2:O + H <=> CF:O + HF", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CF2:O + H <=> CF:O + HF""", -) - -entry( - index = 504, - label = "CF2:O + H2O => CO2 + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:O + H2O => CO2 + HF + HF""", -) - -entry( - index = 505, - label = "CF2:O + OH => CO2 + F + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:O + OH => CO2 + F + HF""", -) - -entry( - index = 506, - label = "CF:O + O <=> CO2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + O <=> CO2 + F""", -) - -entry( - index = 507, - label = "CF:O + OH <=> CO2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + OH <=> CO2 + HF""", -) - -entry( - index = 508, - label = "CF:O + HO2 => CO2 + F + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + HO2 => CO2 + F + OH""", -) - -entry( - index = 509, - label = "CF:O + CH3 <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + CH3 <=> CH2CO + HF""", -) - -entry( - index = 510, - label = "CF:O + CH2F <=> CHFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + CH2F <=> CHFCO + HF""", -) - -entry( - index = 511, - label = "CF:O + CF:O <=> CO + CF2:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + CF:O <=> CO + CF2:O""", -) - -entry( - index = 512, - label = "CH3-CHF + H <=> C2H4 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CHF + H <=> C2H4 + HF""", -) - -entry( - index = 513, - label = "CH3-CF2 + H <=> CH2:CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH2:CHF + HF""", -) - -entry( - index = 514, - label = "CHF2-CHF + H <=> CH2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2:CF2 + HF""", -) - -entry( - index = 515, - label = "CH2F-CF2 + H <=> CHF:CHF[Z] + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF:CHF[Z] + HF""", -) - -entry( - index = 516, - label = "CH2F-CH2 + H <=> CH3 + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3 + CH2F""", -) - -entry( - index = 517, - label = "CH3-CHF + H <=> CH3 + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3 + CH2F""", -) - -entry( - index = 518, - label = "CH2F-CHF + H <=> CH2F + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F + CH2F""", -) - -entry( - index = 519, - label = "CHF2-CH2 + H <=> CH3 + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", -) - -entry( - index = 520, - label = "CH3-CF2 + H <=> CH3 + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", -) - -entry( - index = 521, - label = "CHF2-CHF + H <=> CH2F + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F + CHF2""", -) - -entry( - index = 522, - label = "CH2F-CF2 + H <=> CH2F + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F + CHF2""", -) - -entry( - index = 523, - label = "CF3-CH2 + H <=> CH3 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3 + CF3""", -) - -entry( - index = 524, - label = "CF3-CHF + H <=> CF3 + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", -) - -entry( - index = 525, - label = "CHF2-CF2 + H <=> CHF2 + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2 + CHF2""", -) - -entry( - index = 526, - label = "CF3-CF2 + H <=> CHF2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2 + CF3""", -) - -entry( - index = 527, - label = "CH3 + CH2F <=> C2H4 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CH2F <=> C2H4 + HF""", -) - -entry( - index = 528, - label = "CH2F + CH2F <=> CH2:CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2:CHF + HF""", -) - -entry( - index = 529, - label = "CH3 + CHF2 <=> CH2:CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH2:CHF + HF""", -) - -entry( - index = 530, - label = "CH2F + CHF2 <=> CHF:CHF[Z] + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CHF:CHF[Z] + HF""", -) - -entry( - index = 531, - label = "CH2F + CHF2 <=> CH2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2:CF2 + HF""", -) - -entry( - index = 532, - label = "CH3 + CF3 <=> CH2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH2:CF2 + HF""", -) - -entry( - index = 533, - label = "CHF2 + CHF2 <=> CHF:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF:CF2 + HF""", -) - -entry( - index = 534, - label = "CHF2 + CF3 <=> CF2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CF2:CF2 + HF""", -) - -entry( - index = 535, - label = "CF3 + CF3 <=> CF3-CF3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", -) - -entry( - index = 536, - label = "CH2F-CH2 + H <=> CH3-CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CHF + H""", -) - -entry( - index = 537, - label = "CHF2-CH2 + H <=> CH3-CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", -) - -entry( - index = 538, - label = "CH2F-CF2 + H <=> CHF2-CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF2-CHF + H""", -) - -entry( - index = 539, - label = "CH3F + CH2* <=> C2H4 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3F + CH2* <=> C2H4 + HF""", -) - -entry( - index = 540, - label = "CH2F2 + CH2* <=> CH2:CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F2 + CH2* <=> CH2:CHF + HF""", -) - -entry( - index = 541, - label = "CHF3 + CH2* <=> CH2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF3 + CH2* <=> CH2:CF2 + HF""", -) - -entry( - index = 542, - label = "CF4 + CH2* <=> CHF:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF4 + CH2* <=> CHF:CF2 + HF""", -) - -entry( - index = 543, - label = "CH4 + CHF <=> C2H4 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH4 + CHF <=> C2H4 + HF""", -) - -entry( - index = 544, - label = "CH3F + CHF <=> CH2:CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3F + CHF <=> CH2:CHF + HF""", -) - -entry( - index = 545, - label = "CH2F2 + CHF <=> CH2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CH2:CF2 + HF""", -) - -entry( - index = 546, - label = "CH2F2 + CHF <=> CHF:CHF[Z] + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CHF:CHF[Z] + HF""", -) - -entry( - index = 547, - label = "CHF3 + CHF <=> CHF:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF3 + CHF <=> CHF:CF2 + HF""", -) - -entry( - index = 548, - label = "CF4 + CHF <=> CF2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF4 + CHF <=> CF2:CF2 + HF""", -) - -entry( - index = 549, - label = "CH4 + CF2 <=> CH2:CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH4 + CF2 <=> CH2:CHF + HF""", -) - -entry( - index = 550, - label = "CH3F + CF2 <=> CH2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CH2:CF2 + HF""", -) - -entry( - index = 551, - label = "CH3F + CF2 <=> CHF:CHF[Z] + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CHF:CHF[Z] + HF""", -) - -entry( - index = 552, - label = "CH2F2 + CF2 <=> CHF:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F2 + CF2 <=> CHF:CF2 + HF""", -) - -entry( - index = 553, - label = "CHF3 + CF2 <=> CF2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF3 + CF2 <=> CF2:CF2 + HF""", -) - -entry( - index = 554, - label = "CH3 + CH2F <=> CH4 + CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH4 + CHF""", -) - -entry( - index = 555, - label = "CH2F + CH2F <=> CH3F + CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH3F + CHF""", -) - -entry( - index = 556, - label = "CHF2 + CH2F <=> CH2F2 + CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CH2F <=> CH2F2 + CHF""", -) - -entry( - index = 557, - label = "CF3 + CH2F <=> CHF3 + CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + CH2F <=> CHF3 + CHF""", -) - -entry( - index = 558, - label = "CH3 + CHF2 <=> CH4 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH4 + CF2""", -) - -entry( - index = 559, - label = "CH2F + CHF2 <=> CH3F + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH3F + CF2""", -) - -entry( - index = 560, - label = "CHF2 + CHF2 <=> CH2F2 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CH2F2 + CF2""", -) - -entry( - index = 561, - label = "CF3 + CHF2 <=> CHF3 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + CHF2 <=> CHF3 + CF2""", -) - -entry( - index = 562, - label = "CF3-CH2 + O2 => CF3 + CH2O + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CH2 + O2 => CF3 + CH2O + O""", -) - -entry( - index = 563, - label = "CF3-CHF + O2 => CF3 + CHF:O + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CHF + O2 => CF3 + CHF:O + O""", -) - -entry( - index = 564, - label = "CF3-CF2 + O2 => CF3 + CF2:O + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2:O + O""", -) - -entry( - index = 565, - label = "CH2F-CH2 + O <=> CH2CO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2CO + HF + H""", -) - -entry( - index = 566, - label = "CHF2-CH2 + O <=> CHFCO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CHFCO + HF + H""", -) - -entry( - index = 567, - label = "CF3-CH2 + O <=> CF2CO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CF2CO + HF + H""", -) - -entry( - index = 568, - label = "CH3-CHF + O <=> CH2CO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CH2CO + HF + H""", -) - -entry( - index = 569, - label = "CH2F-CHF + O <=> CHFCO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHFCO + HF + H""", -) - -entry( - index = 570, - label = "CHF2-CHF + O <=> CF2CO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CF2CO + HF + H""", -) - -entry( - index = 571, - label = "CF3-CHF + O => CF3 + CF:O + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CHF + O => CF3 + CF:O + H""", -) - -entry( - index = 572, - label = "CH3-CF2 + O <=> CH2CO + HF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CH2CO + HF + F""", -) - -entry( - index = 573, - label = "CH2F-CF2 + O <=> CHFCO + HF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CHFCO + HF + F""", -) - -entry( - index = 574, - label = "CHF2-CF2 + O <=> CF2CO + HF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2CO + HF + F""", -) - -entry( - index = 575, - label = "CF3-CF2 + O => CF3 + CF:O + F", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 + O => CF3 + CF:O + F""", -) - -entry( - index = 576, - label = "CH2F-CH2 + O <=> CH2O + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2O + CH2F""", -) - -entry( - index = 577, - label = "CHF2-CH2 + O <=> CH2O + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", -) - -entry( - index = 578, - label = "CF3-CH2 + O <=> CH2O + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CH2O + CF3""", -) - -entry( - index = 579, - label = "CH3-CHF + O <=> CHF:O + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CHF:O + CH3""", -) - -entry( - index = 580, - label = "CH2F-CHF + O <=> CHF:O + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHF:O + CH2F""", -) - -entry( - index = 581, - label = "CHF2-CHF + O <=> CHF:O + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CHF:O + CHF2""", -) - -entry( - index = 582, - label = "CF3-CHF + O <=> CHF:O + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CHF + O <=> CHF:O + CF3""", -) - -entry( - index = 583, - label = "CH3-CF2 + O <=> CF2:O + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CF2:O + CH3""", -) - -entry( - index = 584, - label = "CH2F-CF2 + O <=> CF2:O + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CF2:O + CH2F""", -) - -entry( - index = 585, - label = "CHF2-CF2 + O <=> CF2:O + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2:O + CHF2""", -) - -entry( - index = 586, - label = "CF3-CF2 + O <=> CF2:O + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 + O <=> CF2:O + CF3""", -) - -entry( - index = 587, - label = "CH2F-CH2 + OH => CH2CO + HF + H2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CH2 + OH => CH2CO + HF + H2""", -) - -entry( - index = 588, - label = "CHF2-CH2 + OH => CHFCO + HF + H2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CH2 + OH => CHFCO + HF + H2""", -) - -entry( - index = 589, - label = "CF3-CH2 + OH => CF2CO + HF + H2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CH2 + OH => CF2CO + HF + H2""", -) - -entry( - index = 590, - label = "CH3-CHF + OH => CH2CO + H2 + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CHF + OH => CH2CO + H2 + HF""", -) - -entry( - index = 591, - label = "CH2F-CHF + OH => CH2CO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CHF + OH => CH2CO + HF + HF""", -) - -entry( - index = 592, - label = "CHF2-CHF + OH => CHFCO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CHF + OH => CHFCO + HF + HF""", -) - -entry( - index = 593, - label = "CF3-CHF + OH => CF2CO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CHF + OH => CF2CO + HF + HF""", -) - -entry( - index = 594, - label = "CH3-CF2 + OH => CH2CO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CF2 + OH => CH2CO + HF + HF""", -) - -entry( - index = 595, - label = "CH2F-CF2 + OH => CHFCO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CF2 + OH => CHFCO + HF + HF""", -) - -entry( - index = 596, - label = "CHF2-CF2 + OH => CF2CO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CF2 + OH => CF2CO + HF + HF""", -) - -entry( - index = 597, - label = "CF3-CF2 + OH => CF3 + CF:O + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 + OH => CF3 + CF:O + HF""", -) - -entry( - index = 598, - label = "CH3-CHF + HO2 => CH3 + CHF:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CHF + HO2 => CH3 + CHF:O + OH""", -) - -entry( - index = 599, - label = "CH3-CF2 + HO2 => CH3 + CF2:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 => CH3 + CF2:O + OH""", -) - -entry( - index = 600, - label = "CH2F-CH2 + HO2 => CH2F + CH2O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 => CH2F + CH2O + OH""", -) - -entry( - index = 601, - label = "CH2F-CHF + HO2 => CH2F + CHF:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 => CH2F + CHF:O + OH""", -) - -entry( - index = 602, - label = "CH2F-CF2 + HO2 => CH2F + CF2:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 => CH2F + CF2:O + OH""", -) - -entry( - index = 603, - label = "CHF2-CH2 + HO2 => CHF2 + CH2O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 => CHF2 + CH2O + OH""", -) - -entry( - index = 604, - label = "CHF2-CHF + HO2 => CHF2 + CHF:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 => CHF2 + CHF:O + OH""", -) - -entry( - index = 605, - label = "CHF2-CF2 + HO2 => CHF2 + CF2:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 => CHF2 + CF2:O + OH""", -) - -entry( - index = 606, - label = "CF3-CH2 + HO2 => CF3 + CH2O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 => CF3 + CH2O + OH""", -) - -entry( - index = 607, - label = "CF3-CHF + HO2 => CF3 + CHF:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CHF + HO2 => CF3 + CHF:O + OH""", -) - -entry( - index = 608, - label = "CF3-CF2 + HO2 => CF3 + CF2:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 => CF3 + CF2:O + OH""", -) - -entry( - index = 609, - label = "CH2:CHF <=> C2H2 + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.2e+15,'cm^3/(mol*s)'), n=1, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2:CHF <=> C2H2 + HF""", -) - -entry( - index = 610, - label = "CH2:CF2 <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2:CF2 <=> C2HF + HF""", -) - -entry( - index = 611, - label = "CHF:CHF[Z] <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF:CHF[Z] <=> C2HF + HF""", -) - -entry( - index = 612, - label = "CHF:CF2 <=> C2F2 + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF:CF2 <=> C2F2 + HF""", -) - -entry( - index = 613, - label = "CH2* + CHF <=> C2H2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CHF <=> C2H2 + HF""", -) - -entry( - index = 614, - label = "CH2* + CF2 <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CF2 <=> C2HF + HF""", -) - -entry( - index = 615, - label = "CHF + CHF <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + CHF <=> C2HF + HF""", -) - -entry( - index = 616, - label = "CHF + CF2 <=> C2F2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", -) - -entry( - index = 617, - label = "CH2* + CHF <=> CH2:CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CHF""", -) - -entry( - index = 618, - label = "CH2* + CF2 <=> CH2:CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CH2:CF2""", -) - -entry( - index = 619, - label = "CHF + CHF <=> CHF:CHF[Z]", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CHF[Z]""", -) - -entry( - index = 620, - label = "CHF + CF2 <=> CHF:CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + CF2 <=> CHF:CF2""", -) - -entry( - index = 621, - label = "CH2* + CHF <=> CH2:CF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CF + H""", -) - -entry( - index = 622, - label = "CH2* + CHF <=> CHF:CH[Z] + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CHF <=> CHF:CH[Z] + H""", -) - -entry( - index = 623, - label = "CH2* + CF2 <=> CF2:CH + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CF2:CH + H""", -) - -entry( - index = 624, - label = "CHF + CHF <=> CHF:CF[Z] + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CF[Z] + H""", -) - -entry( - index = 625, - label = "CHF + CF2 <=> CF2:CF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + CF2 <=> CF2:CF + H""", -) - -entry( - index = 626, - label = "CH2:CF + H <=> C2H2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CF + H <=> C2H2 + HF""", -) - -entry( - index = 627, - label = "CF2:CF2 <=> CF2 + CF2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CF2:CF2 <=> CF2 + CF2""", -) - -entry( - index = 628, - label = "CH2:CHF + H <=> CH2F-CH2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2F-CH2""", -) - -entry( - index = 629, - label = "CH2:CHF + H <=> CH3-CHF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH3-CHF""", -) - -entry( - index = 630, - label = "CH2:CF2 + H <=> CHF2-CH2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CHF2-CH2""", -) - -entry( - index = 631, - label = "CH2:CF2 + H <=> CH3-CF2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CH3-CF2""", -) - -entry( - index = 632, - label = "CHF:CHF[Z] + H <=> CH2F-CHF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CH2F-CHF""", -) - -entry( - index = 633, - label = "CHF:CF2 + H <=> CHF2-CHF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CHF2-CHF""", -) - -entry( - index = 634, - label = "CHF:CF2 + H <=> CH2F-CF2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CH2F-CF2""", -) - -entry( - index = 635, - label = "CF2:CF2 + H <=> CHF2-CF2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CF2:CF2 + H <=> CHF2-CF2""", -) - -entry( - index = 636, - label = "C2H4 + F <=> CH2:CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + F <=> CH2:CHF + H""", -) - -entry( - index = 637, - label = "CH2:CHF + F <=> CH2:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CH2:CF2 + H""", -) - -entry( - index = 638, - label = "CH2:CHF + F <=> CHF:CHF[Z] + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CHF:CHF[Z] + H""", -) - -entry( - index = 639, - label = "CHF:CHF[Z] + F <=> CHF:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CHF[Z] + F <=> CHF:CF2 + H""", -) - -entry( - index = 640, - label = "CHF:CF2 + F <=> CF2:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF2 + F <=> CF2:CF2 + H""", -) - -entry( - index = 641, - label = "CH2:CHF + O <=> CH2F + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH2F + HCO""", -) - -entry( - index = 642, - label = "CHF:CHF[Z] + O <=> CH2F + CF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CHF[Z] + O <=> CH2F + CF:O""", -) - -entry( - index = 643, - label = "CH2:CF2 + O <=> CHF2 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CF2 + O <=> CHF2 + HCO""", -) - -entry( - index = 644, - label = "CHF:CF2 + O <=> CHF2 + CF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF2 + CF:O""", -) - -entry( - index = 645, - label = "CHF:CF2 + O <=> CF2 + CHF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CF2 + CHF:O""", -) - -entry( - index = 646, - label = "CHF:CF2 + O <=> CHF + CF2:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF + CF2:O""", -) - -entry( - index = 647, - label = "CF2:CF2 + O <=> CF2 + CF2:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:CF2 + O <=> CF2 + CF2:O""", -) - -entry( - index = 648, - label = "CH2:CHF + O <=> CH3 + CF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH3 + CF:O""", -) - -entry( - index = 649, - label = "CHF:CF2 + OH <=> CF2:O + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:O + CH2F""", -) - -entry( - index = 650, - label = "CHF:CF2 + OH <=> CHF:O + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CHF:O + CHF2""", -) - -entry( - index = 651, - label = "CH2:CF + O2 <=> CH2O + CF:O", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH2:CF + O2 <=> CH2O + CF:O""", -) - -entry( - index = 652, - label = "CHF:CH[Z] + O2 <=> CHF:O + HCO", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CHF:CH[Z] + O2 <=> CHF:O + HCO""", -) - -entry( - index = 653, - label = "CHF:CF[Z] + O2 <=> CHF:O + CF:O", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CHF:CF[Z] + O2 <=> CHF:O + CF:O""", -) - -entry( - index = 654, - label = "CF2:CH + O2 <=> CF2:O + HCO", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CF2:CH + O2 <=> CF2:O + HCO""", -) - -entry( - index = 655, - label = "CF2:CF + O2 <=> CF2:O + CF:O", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CF2:CF + O2 <=> CF2:O + CF:O""", -) - -entry( - index = 656, - label = "CH2:CF + O <=> CH2CO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CF + O <=> CH2CO + F""", -) - -entry( - index = 657, - label = "CHF:CH[Z] + O <=> CHFCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CH[Z] + O <=> CHFCO + H""", -) - -entry( - index = 658, - label = "CHF:CF[Z] + O <=> CHFCO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF[Z] + O <=> CHFCO + F""", -) - -entry( - index = 659, - label = "CF2:CH + O <=> CF2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:CH + O <=> CF2CO + H""", -) - -entry( - index = 660, - label = "CF2:CF + O <=> CF2CO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:CF + O <=> CF2CO + F""", -) - -entry( - index = 661, - label = "CH2:CF + OH <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH2CO + HF""", -) - -entry( - index = 662, - label = "CHF:CH[Z] + OH <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2CO + HF""", -) - -entry( - index = 663, - label = "CHF:CF[Z] + OH <=> CHFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CHFCO + HF""", -) - -entry( - index = 664, - label = "CF2:CF + OH <=> CF2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CF2CO + HF""", -) - -entry( - index = 665, - label = "CH2:CF + OH <=> CH3 + CF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH3 + CF:O""", -) - -entry( - index = 666, - label = "CHF:CH[Z] + OH <=> CH2F + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2F + HCO""", -) - -entry( - index = 667, - label = "CHF:CF[Z] + OH <=> CH2F + CF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CH2F + CF:O""", -) - -entry( - index = 668, - label = "CF2:CF + OH <=> CHF2 + CF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CHF2 + CF:O""", -) - -entry( - index = 669, - label = "C2HF + H <=> CH2:CF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2HF + H <=> CH2:CF""", -) - -entry( - index = 670, - label = "C2HF + H <=> CHF:CH[Z]", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2HF + H <=> CHF:CH[Z]""", -) - -entry( - index = 671, - label = "C2F2 + H <=> CHF:CF[Z]", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2F2 + H <=> CHF:CF[Z]""", -) - -entry( - index = 672, - label = "C2HF + O <=> CFCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2HF + O <=> CFCO + H""", -) - -entry( - index = 673, - label = "C2F2 + O <=> CFCO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2F2 + O <=> CFCO + F""", -) - -entry( - index = 674, - label = "C2HF + OH <=> CHFCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2HF + OH <=> CHFCO + H""", -) - -entry( - index = 675, - label = "C2HF + OH <=> CH2F + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2HF + OH <=> CH2F + CO""", -) - -entry( - index = 676, - label = "C2HF + OH <=> HCCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2HF + OH <=> HCCO + HF""", -) - -entry( - index = 677, - label = "C2F2 + OH <=> CF2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2F2 + OH <=> CF2CO + H""", -) - -entry( - index = 678, - label = "C2F2 + OH <=> CFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2F2 + OH <=> CFCO + HF""", -) - -entry( - index = 679, - label = "CH2F + CH2 <=> CH2:CHF + H", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH2F + CH2 <=> CH2:CHF + H""", -) - -entry( - index = 680, - label = "CH2F + CH2 <=> C2H4 + F", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH2F + CH2 <=> C2H4 + F""", -) - -entry( - index = 681, - label = "CHF2 + CH2 <=> CH2:CF2 + H", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CF2 + H""", -) - -entry( - index = 682, - label = "CHF2 + CH2 <=> CH2:CHF + F", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CHF + F""", -) - -entry( - index = 683, - label = "CF3 + CH2 <=> CH2:CF2 + F", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CF3 + CH2 <=> CH2:CF2 + F""", -) - -entry( - index = 684, - label = "CH3 + CHF <=> CH2:CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CHF <=> CH2:CHF + H""", -) - -entry( - index = 685, - label = "CH2F + CHF <=> CHF:CHF[Z] + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CHF <=> CHF:CHF[Z] + H""", -) - -entry( - index = 686, - label = "CH2F + CHF <=> CH2:CHF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CHF <=> CH2:CHF + F""", -) - -entry( - index = 687, - label = "CHF2 + CHF <=> CHF:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CF2 + H""", -) - -entry( - index = 688, - label = "CHF2 + CHF <=> CHF:CHF[Z] + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CHF[Z] + F""", -) - -entry( - index = 689, - label = "CF3 + CHF <=> CHF:CF2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + CHF <=> CHF:CF2 + F""", -) - -entry( - index = 690, - label = "CH3 + CF2 <=> CH2:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CF2 <=> CH2:CF2 + H""", -) - -entry( - index = 691, - label = "CH2F + CF2 <=> CH2:CF2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CH2:CF2 + F""", -) - -entry( - index = 692, - label = "CHF2 + CF2 <=> CF2:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CF2:CF2 + H""", -) - -entry( - index = 693, - label = "CHF2 + CF2 <=> CHF:CF2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CHF:CF2 + F""", -) - -entry( - index = 694, - label = "CHFCO + H <=> CH2F + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHFCO + H <=> CH2F + CO""", -) - -entry( - index = 695, - label = "CHFCO + O <=> CHF:O + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHFCO + O <=> CHF:O + CO""", -) - -entry( - index = 696, - label = "CF2CO + O <=> CF2:O + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2CO + O <=> CF2:O + CO""", -) - -entry( - index = 697, - label = "CFCO + H <=> CHF + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CFCO + H <=> CHF + CO""", -) - -entry( - index = 698, - label = "CFCO + O <=> CF:O + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CFCO + O <=> CF:O + CO""", -) - -entry( - index = 699, - label = "HCCO + F <=> CHF + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCO + F <=> CHF + CO""", -) - -entry( - index = 700, - label = "CFCO + F <=> CF2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CFCO + F <=> CF2 + CO""", -) - -entry( - index = 701, - label = "CF2:CF2 + F <=> CF3 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:CF2 + F <=> CF3 + CF2""", -) - -entry( - index = 702, - label = "CHF:CF[Z] + F <=> CHF + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF[Z] + F <=> CHF + CF2""", -) - -entry( - index = 703, - label = "CF2:CF + F <=> CF2 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:CF + F <=> CF2 + CF2""", -) - -entry( - index = 704, - label = "CF3CO <=> CF3 + CO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), - shortDesc = """The chemkin file reaction is CF3CO <=> CF3 + CO""", -) - -entry( - index = 705, - label = "CF3CHO <=> CF2CO + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = """The chemkin file reaction is CF3CHO <=> CF2CO + HF""", -) - -entry( - index = 706, - label = "CF3CHO <=> CF3 + HCO", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = """The chemkin file reaction is CF3CHO <=> CF3 + HCO""", -) - -entry( - index = 707, - label = "CF3COF <=> CF3 + CF:O", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = """The chemkin file reaction is CF3COF <=> CF3 + CF:O""", -) - -entry( - index = 708, - label = "CF3CO + F <=> CF3 + CF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CO + F <=> CF3 + CF:O""", -) - -entry( - index = 709, - label = "CF3CO + F <=> CF4 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CO + F <=> CF4 + CO""", -) - -entry( - index = 710, - label = "CF3 <=> CF2 + F", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CF3 <=> CF2 + F""", -) - -entry( - index = 711, - label = "CF3-CF2 <=> CF2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", -) - -entry( - index = 712, - label = "CF3-CF2 + F <=> CF3 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", -) - -entry( - index = 713, - label = "CF3O + CO <=> CO2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", -) - -entry( - index = 714, - label = "CF:O + CF2 <=> CF3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + CF2 <=> CF3 + CO""", -) - -entry( - index = 715, - label = "F + F <=> F2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is F + F <=> F2""", -) - -entry( - index = 716, - label = "CF2 + F2 <=> CF3 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + F2 <=> CF3 + F""", -) - -entry( - index = 717, - label = "H2 + F2 <=> HF + F + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2 + F2 <=> HF + F + H""", -) - -entry( - index = 718, - label = "C + F2 <=> CF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C + F2 <=> CF + F""", -) - -entry( - index = 719, - label = "CH4 + F2 <=> CH3 + HF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH4 + F2 <=> CH3 + HF + F""", -) - -entry( - index = 720, - label = "OH + F2 <=> HF + F + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is OH + F2 <=> HF + F + O""", -) - -entry( - index = 721, - label = "BR + BR <=> BR2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.92e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1700,'cal/mol'), T0=(1,'K')), efficiencies={'BrBr': 14.0, 'C': 1.5, 'FC(F)(F)Br': 3.0, 'O': 5.4, 'O=C=O': 2.3, '[C-]#[O+]': 1.15, '[O][O]': 1.15}), - shortDesc = """The chemkin file reaction is BR + BR <=> BR2""", -) - -entry( - index = 722, - label = "H + BR <=> HBR", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is H + BR <=> HBR""", -) - -entry( - index = 723, - label = "BRO + O <=> BR + O2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.14e+13,'cm^3/(mol*s)'), n=0, Ea=(-460,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is BRO + O <=> BR + O2""", -) - -entry( - index = 724, - label = "BRO + OH <=> BR + HO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is BRO + OH <=> BR + HO2""", -) - -entry( - index = 725, - label = "BRO + BRO <=> BR + BR + O2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is BRO + BRO <=> BR + BR + O2""", -) - -entry( - index = 726, - label = "BRO + BRO <=> BR2 + O2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.51e+10,'cm^3/(mol*s)'), n=0, Ea=(-1670,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is BRO + BRO <=> BR2 + O2""", -) - -entry( - index = 727, - label = "BRO + CO <=> CO2 + BR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is BRO + CO <=> CO2 + BR""", -) - -entry( - index = 728, - label = "C2H4 + BRO <=> CH2BR + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + BRO <=> CH2BR + CH2O""", -) - -entry( - index = 729, - label = "H + BRO <=> OH + BR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H + BRO <=> OH + BR""", -) - -entry( - index = 730, - label = "H + BROH <=> BR + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H + BROH <=> BR + H2O""", -) - -entry( - index = 731, - label = "BROH <=> OH + BR", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(48733,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+22,'cm^3/(mol*s)'), n=-1.52, Ea=(51140,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is BROH <=> OH + BR""", -) - -entry( - index = 732, - label = "CH2BR + HO2 <=> CH2O + OH + BR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2BR + HO2 <=> CH2O + OH + BR""", -) - -entry( - index = 733, - label = "CH2BR + CH3 <=> C2H4 + HBR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H4 + HBR""", -) - -entry( - index = 734, - label = "CH2BR + CH3 <=> C2H5 + BR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H5 + BR""", -) - -entry( - index = 735, - label = "H2 + BR2 <=> HBR + HBR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+14,'cm^3/(mol*s)'), n=0, Ea=(40540,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2 + BR2 <=> HBR + HBR""", -) - -entry( - index = 736, - label = "BR + O <=> BRO", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is BR + O <=> BRO""", -) - -entry( - index = 737, - label = "C2H3BR <=> C2H2 + HBR", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8.2e+18,'cm^3/(mol*s)'), n=0, Ea=(59750,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is C2H3BR <=> C2H2 + HBR""", -) - -entry( - index = 738, - label = "CH2BR + O <=> CH2O + BR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2BR + O <=> CH2O + BR""", -) - -entry( - index = 739, - label = "CH2BR + OH <=> CH2O + HBR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2BR + OH <=> CH2O + HBR""", -) - -entry( - index = 740, - label = "C2H3BR + OH <=> CH3CHO + BR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3BR + OH <=> CH3CHO + BR""", -) - -entry( - index = 741, - label = "C2H3BR + O <=> CH3CO + BR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3BR + O <=> CH3CO + BR""", -) - -entry( - index = 742, - label = "CH3 + BRO <=> CH2O + HBR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + BRO <=> CH2O + HBR""", -) - -entry( - index = 743, - label = "BR + CH2 <=> CH + HBR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is BR + CH2 <=> CH + HBR""", -) - -entry( - index = 744, - label = "CF3CCH + HBR <=> BTP", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(51390,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH + HBR <=> BTP""", -) - -entry( - index = 745, - label = "BTP + H <=> CF3CHCH2 + BR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is BTP + H <=> CF3CHCH2 + BR""", -) - -entry( - index = 746, - label = "BTP + H <=> C2H3BR + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is BTP + H <=> C2H3BR + CF3""", -) - -entry( - index = 747, - label = "BTP + OH <=> CF3COCH3 + BR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is BTP + OH <=> CF3COCH3 + BR""", -) - -entry( - index = 748, - label = "CF3CHCH2 + OH <=> CF3COCH3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CF3COCH3 + H""", -) - -entry( - index = 749, - label = "BTP + O <=> CH2CO + CF3 + BR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is BTP + O <=> CH2CO + CF3 + BR""", -) - -entry( - index = 750, - label = "CF3CHCH2 + H <=> C2H4 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CHCH2 + H <=> C2H4 + CF3""", -) - -entry( - index = 751, - label = "CF3CHCH2 + O <=> CH3CO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CHCH2 + O <=> CH3CO + CF3""", -) - -entry( - index = 752, - label = "CF3CHCH2 + OH <=> CH3CHO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CH3CHO + CF3""", -) - -entry( - index = 753, - label = "CF3CHCH2 + CH3 <=> C3H6 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CHCH2 + CH3 <=> C3H6 + CF3""", -) - -entry( - index = 754, - label = "CF3CCH2 <=> C2H2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH2 <=> C2H2 + CF3""", -) - -entry( - index = 755, - label = "CF3CCH2 + H <=> C2H3 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH2 + H <=> C2H3 + CF3""", -) - -entry( - index = 756, - label = "CF3CCH2 + O <=> CH2CO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CH2CO + CF3""", -) - -entry( - index = 757, - label = "CF3CCH2 + OH <=> CH2CO + CF3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CH2CO + CF3 + H""", -) - -entry( - index = 758, - label = "CF3CCH2 + CH3 <=> CH3CCH2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH2 + CH3 <=> CH3CCH2 + CF3""", -) - -entry( - index = 759, - label = "CF3CCH + H <=> C2H2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH + H <=> C2H2 + CF3""", -) - -entry( - index = 760, - label = "CF3CCH + O <=> HCCO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH + O <=> HCCO + CF3""", -) - -entry( - index = 761, - label = "CF3CCH + OH <=> CH2CO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH + OH <=> CH2CO + CF3""", -) - -entry( - index = 762, - label = "CF3CCH + CH3 <=> pC3H4 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH + CH3 <=> pC3H4 + CF3""", -) - -entry( - index = 763, - label = "CF3COCH3 + H <=> CH2CO + H2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3COCH3 + H <=> CH2CO + H2 + CF3""", -) - -entry( - index = 764, - label = "CF3COCH3 + OH <=> CH2CO + H2O + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3COCH3 + OH <=> CH2CO + H2O + CF3""", -) - -entry( - index = 765, - label = "CF3BR + CF3 <=> CF3-CF3 + BR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3BR + CF3 <=> CF3-CF3 + BR""", -) - -entry( - index = 766, - label = "CF3COCH3 + F <=> HF + CH2CO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3COCH3 + F <=> HF + CH2CO + CF3""", -) - -entry( - index = 767, - label = "CF3CCH + F <=> CF3 + C2HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH + F <=> CF3 + C2HF""", -) - -entry( - index = 768, - label = "C2H3 + H <=> H2CC + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + H <=> H2CC + H2""", -) - diff --git a/input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/dictionary.txt b/input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/dictionary.txt deleted file mode 100644 index 9b4024b961..0000000000 --- a/input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/dictionary.txt +++ /dev/null @@ -1,389 +0,0 @@ -O2 -multiplicity 3 -1 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -H -multiplicity 2 -1 H u1 p0 c0 - -OH -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -O -multiplicity 3 -1 O u2 p2 c0 - -H2 -1 H u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} - -H2O -1 O u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -HO2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -CO2 -1 O u0 p2 c0 {3,D} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,D} {2,D} - -H2O2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -F -multiplicity 2 -1 F u1 p3 c0 - -HF -1 F u0 p3 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CH3 -multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -CH4 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -CH2O -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -HCO -multiplicity 2 -1 O u0 p2 c0 {2,D} -2 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} - -CO -1 O u0 p1 c+1 {2,T} -2 C u0 p1 c-1 {1,T} - -CH -multiplicity 2 -1 C u1 p1 c0 {2,S} -2 H u0 p0 c0 {1,S} - -C2H2 -1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -HCCO -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u1 p0 c0 {3,D} {4,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {2,S} - -CH2CO -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -CH3O -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -CH2CHO -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u1 p0 c0 {3,S} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -CH2F2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} - -CHF2 -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 H u0 p0 c0 {3,S} - -CHF -1 F u0 p3 c0 {2,S} -2 C u0 p1 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} - -CF2O -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 O u0 p2 c0 {4,D} -4 C u0 p0 c0 {1,S} {2,S} {3,D} - -CHFO -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} - -CF2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p1 c0 {1,S} {2,S} - -CFO -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 C u1 p0 c0 {1,S} {2,D} - -CF -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u1 p1 c0 {1,S} - -C2HF -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,T} {4,S} -3 C u0 p0 c0 {1,S} {2,T} -4 H u0 p0 c0 {2,S} - -CHFCHF(Z) -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u0 p0 c0 {2,S} {3,D} {6,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} - -CH2F -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -CH3-CHF2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} - -CH2CHF -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,S} {2,D} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -CH3-CF2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CHF2-CH2 -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 C u1 p0 c0 {3,S} {6,S} {7,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} - -CH2CF2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {4,D} {5,S} {6,S} -4 C u0 p0 c0 {1,S} {2,S} {3,D} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} - -CH2F-CH2 -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u1 p0 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CH3-CHF -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} - -CHFCF2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {5,D} {6,S} -5 C u0 p0 c0 {2,S} {3,S} {4,D} -6 H u0 p0 c0 {4,S} - -CH2F-CF2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u1 p0 c0 {2,S} {3,S} {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} - -CHF2-CHF -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} -5 C u1 p0 c0 {3,S} {4,S} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} - -CHF2-CF2 -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} -6 C u1 p0 c0 {3,S} {4,S} {5,S} -7 H u0 p0 c0 {5,S} - -CF2CF2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {6,D} -6 C u0 p0 c0 {3,S} {4,S} {5,D} - -CF3-CHF -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u1 p0 c0 {4,S} {5,S} {7,S} -7 H u0 p0 c0 {6,S} - -CF3 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u1 p0 c0 {1,S} {2,S} {3,S} - -CH2F-CF3 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} - -CHF3 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 H u0 p0 c0 {4,S} - -C2F2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {2,S} {3,T} - -CFCO -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {4,D} -3 C u1 p0 c0 {1,S} {4,D} -4 C u0 p0 c0 {2,D} {3,D} - -CF3O -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 O u1 p2 c0 {5,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} - -CHF2-CF3 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {7,S} -4 F u0 p3 c0 {7,S} -5 F u0 p3 c0 {7,S} -6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -8 H u0 p0 c0 {6,S} - -CF3-CF2 -multiplicity 2 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {7,S} -5 F u0 p3 c0 {7,S} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u1 p0 c0 {4,S} {5,S} {6,S} - -CF3-CF3 -1 F u0 p3 c0 {7,S} -2 F u0 p3 c0 {7,S} -3 F u0 p3 c0 {7,S} -4 F u0 p3 c0 {8,S} -5 F u0 p3 c0 {8,S} -6 F u0 p3 c0 {8,S} -7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} -8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} - diff --git a/input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/reactions.py b/input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/reactions.py deleted file mode 100644 index 50ffab6df6..0000000000 --- a/input/kinetics/libraries/NIST_Fluorine/CH2F2/seed/reactions.py +++ /dev/null @@ -1,1280 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "CH2F2" -shortDesc = u"R32 CH2F2 NIST mech seed" -longDesc = u""" -Valeri I. Babushok, Michael J. Hegetschweiler, Gregory T. Linteris, Donald R. Burgess, Jr., Jeffrey A. Manion, Robert R. Burrell, Michael J. Hegetschweiler -Obtained via email from Donald R. Burgess, Jr. -Model for HFC combustion of refrigerants R32, R152a, R134a, R125, and R116 -""" -autoGenerated=False -entry( - index = 0, - label = "O2 + H <=> OH + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+16,'cm^3/(mol*s)'), n=-0.67, Ea=(17041,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O2 + H <=> OH + O""", -) - -entry( - index = 1, - label = "O2 + H <=> HO2", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.12e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.33e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'O=C=O': 2.18, 'F': 2.0, 'O': 11.89, 'CC(F)F': 2.0, '[O][O]': 0.85, 'FCF': 2.0, '[C-]#[O+]': 1.09, 'FCC(F)(F)F': 2.0}), - shortDesc = u"""The chemkin file reaction is O2 + H <=> HO2""", -) - -entry( - index = 2, - label = "OH + H <=> H2O", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.2e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'O': 3.65, 'CC(F)F': 2.0, '[H][H]': 0.73, 'FCF': 2.0}), - shortDesc = u"""The chemkin file reaction is OH + H <=> H2O""", -) - -entry( - index = 3, - label = "H + H <=> H2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'[H][H]': 0.0, 'C': 2.0, 'O=C=O': 0.0, 'O': 0.0}), - shortDesc = u"""The chemkin file reaction is H + H <=> H2""", -) - -entry( - index = 4, - label = "H + H + H2 <=> H2 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + H + H2 <=> H2 + H2""", -) - -entry( - index = 5, - label = "H + H + H2O <=> H2 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + H + H2O <=> H2 + H2O""", -) - -entry( - index = 6, - label = "H + H + CO2 <=> H2 + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", -) - -entry( - index = 7, - label = "H2O2 + H <=> H2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H2O2 + H <=> H2O + OH""", -) - -entry( - index = 8, - label = "O + O <=> O2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 1.75, 'C': 2.0, '[H][H]': 2.4, 'O=C=O': 3.6, 'O': 15.4}), - shortDesc = u"""The chemkin file reaction is O + O <=> O2""", -) - -entry( - index = 9, - label = "O + H <=> OH", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 1.5, 'C': 2.0, '[H][H]': 2.0, 'O=C=O': 2.0, 'O': 6.0}), - shortDesc = u"""The chemkin file reaction is O + H <=> OH""", -) - -entry( - index = 10, - label = "HO2 + H <=> H2O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + H <=> H2O + O""", -) - -entry( - index = 11, - label = "HO2 + H <=> OH + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(635,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + H <=> OH + OH""", -) - -entry( - index = 12, - label = "HO2 + OH <=> O2 + H2O", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(17330,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is HO2 + OH <=> O2 + H2O""", -) - -entry( - index = 13, - label = "HO2 + HO2 <=> O2 + H2O2", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", -) - -entry( - index = 14, - label = "H2O2 + OH <=> H2O + HO2", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+18,'cm^3/(mol*s)'), n=0, Ea=(29410,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is H2O2 + OH <=> H2O + HO2""", -) - -entry( - index = 15, - label = "OH + OH <=> H2O2", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(7.4e+13,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.3e+18,'cm^6/(mol^2*s)'), n=-0.9, Ea=(-1700,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), - shortDesc = u"""The chemkin file reaction is OH + OH <=> H2O2""", -) - -entry( - index = 16, - label = "CH3 + H <=> CH4", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.39e+16,'cm^3/(mol*s)'), n=-0.53, Ea=(536,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.62e+33,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 3.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), - shortDesc = u"""The chemkin file reaction is CH3 + H <=> CH4""", -) - -entry( - index = 17, - label = "CH3 + O2 <=> CH2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.31e+12,'cm^3/(mol*s)'), n=0, Ea=(20315,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> CH2O + OH""", -) - -entry( - index = 18, - label = "CH3 + O <=> CH2O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.06e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + O <=> CH2O + H""", -) - -entry( - index = 19, - label = "CH3 + O => CO + H2 + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + O => CO + H2 + H""", -) - -entry( - index = 20, - label = "CH3 + OH => CH2O + H2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(8e+09,'cm^3/(mol*s)'), n=0.5, Ea=(-1755,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + OH => CH2O + H2""", -) - -entry( - index = 21, - label = "CH + O2 <=> HCO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.71e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + O2 <=> HCO + O""", -) - -entry( - index = 22, - label = "CH + H2O <=> CH2O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + H2O <=> CH2O + H""", -) - -entry( - index = 23, - label = "CH + CO2 <=> CO + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(15792,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + CO2 <=> CO + HCO""", -) - -entry( - index = 24, - label = "CH + O <=> CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + O <=> CO + H""", -) - -entry( - index = 25, - label = "CH + OH <=> HCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + OH <=> HCO + H""", -) - -entry( - index = 26, - label = "C2H2 + O <=> HCCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.35e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H2 + O <=> HCCO + H""", -) - -entry( - index = 27, - label = "C2H2 + OH <=> CO + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> CO + CH3""", -) - -entry( - index = 28, - label = "C2H2 + OH <=> CH2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", -) - -entry( - index = 29, - label = "CO + H2 <=> CH2O", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), - shortDesc = u"""The chemkin file reaction is CO + H2 <=> CH2O""", -) - -entry( - index = 30, - label = "HCO + H2O <=> CO + H + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + H2O <=> CO + H + H2O""", -) - -entry( - index = 31, - label = "HCO <=> CO + H", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.87e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 0.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is HCO <=> CO + H""", -) - -entry( - index = 32, - label = "HCO + O <=> CO2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + O <=> CO2 + H""", -) - -entry( - index = 33, - label = "HCO + H <=> CH2O", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.47e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(275,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), - shortDesc = u"""The chemkin file reaction is HCO + H <=> CH2O""", -) - -entry( - index = 34, - label = "CO + OH <=> CO2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.76e+07,'cm^3/(mol*s)'), n=1.23, Ea=(70,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CO + OH <=> CO2 + H""", -) - -entry( - index = 35, - label = "CO + HO2 <=> CO2 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(23600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CO + HO2 <=> CO2 + OH""", -) - -entry( - index = 36, - label = "CO + O2 <=> CO2 + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(47800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CO + O2 <=> CO2 + O""", -) - -entry( - index = 37, - label = "CO + O <=> CO2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(2385,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.02e+14,'cm^6/(mol^2*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C=O': 3.5, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, '[O][O]': 6.0, 'FCF': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CO + O <=> CO2""", -) - -entry( - index = 38, - label = "CH3O + H <=> CH3 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-110,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3O + H <=> CH3 + OH""", -) - -entry( - index = 39, - label = "CH3 + O2 <=> CH3O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.56e+13,'cm^3/(mol*s)'), n=0, Ea=(30480,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> CH3O + O""", -) - -entry( - index = 40, - label = "CH3 + HO2 <=> CH3O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.78e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", -) - -entry( - index = 41, - label = "CH2O + H <=> CH3O", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.45, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), - shortDesc = u"""The chemkin file reaction is CH2O + H <=> CH3O""", -) - -entry( - index = 42, - label = "CH2CO + H <=> CO + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CO + H <=> CO + CH3""", -) - -entry( - index = 43, - label = "HCCO + O2 <=> CO + CO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> CO + CO + OH""", -) - -entry( - index = 44, - label = "HCCO + O <=> CO + CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCCO + O <=> CO + CO + H""", -) - -entry( - index = 45, - label = "HCCO + HCCO <=> CO + CO + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCCO + HCCO <=> CO + CO + C2H2""", -) - -entry( - index = 46, - label = "CH2CO + H <=> CH2CHO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.87e+11,'cm^3/(mol*s)'), n=0.42, Ea=(-1755,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.01e+42,'cm^6/(mol^2*s)'), n=-7.63, Ea=(3854,'cal/mol'), T0=(1,'K')), alpha=0.465, T3=(201,'K'), T1=(1773,'K'), T2=(5333,'K'), efficiencies={'[C-]#[O+]': 1.5, 'C': 2.0, '[H][H]': 2.0, 'O=C=O': 2.0, 'O': 6.0}), - shortDesc = u"""The chemkin file reaction is CH2CO + H <=> CH2CHO""", -) - -entry( - index = 47, - label = "CH2CHO + O2 <=> CH2O + CO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", -) - -entry( - index = 48, - label = "CH2CHO + O2 => HCO + HCO + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHO + O2 => HCO + HCO + OH""", -) - -entry( - index = 49, - label = "CH2CHO + H <=> HCO + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHO + H <=> HCO + CH3""", -) - -entry( - index = 50, - label = "CH2F2 <=> CHF + HF", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.25e+15,'s^-1'), n=0, Ea=(81800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.8e+17,'cm^3/(mol*s)'), n=0, Ea=(62600,'cal/mol'), T0=(1,'K')), alpha=0.08, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), - shortDesc = u"""The chemkin file reaction is CH2F2 <=> CHF + HF""", -) - -entry( - index = 51, - label = "CHF2 + O2 <=> CF2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.46e+10,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + O2 <=> CF2O + OH""", -) - -entry( - index = 52, - label = "CHF2 + H <=> CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + H <=> CHF + HF""", -) - -entry( - index = 53, - label = "CHF2 + O <=> CF2O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + O <=> CF2O + H""", -) - -entry( - index = 54, - label = "CHF2 + OH <=> CHFO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + OH <=> CHFO + HF""", -) - -entry( - index = 55, - label = "CHF2 + F <=> CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + F <=> CF2 + HF""", -) - -entry( - index = 56, - label = "CHF + O2 <=> CHFO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + O2 <=> CHFO + O""", -) - -entry( - index = 57, - label = "CHF + H2O <=> CH2O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + H2O <=> CH2O + HF""", -) - -entry( - index = 58, - label = "CHF + H <=> CH + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.95e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + H <=> CH + HF""", -) - -entry( - index = 59, - label = "CHF + O <=> CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + O <=> CO + HF""", -) - -entry( - index = 60, - label = "CHF + OH <=> CHFO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + OH <=> CHFO + H""", -) - -entry( - index = 61, - label = "CHF + OH <=> HCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + OH <=> HCO + HF""", -) - -entry( - index = 62, - label = "CF2 + O2 <=> CF2O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.67e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + O2 <=> CF2O + O""", -) - -entry( - index = 63, - label = "CF2 + H2O <=> CHFO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + H2O <=> CHFO + HF""", -) - -entry( - index = 64, - label = "CF2 + O <=> CFO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + O <=> CFO + F""", -) - -entry( - index = 65, - label = "CF2 + OH <=> CF2O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + OH <=> CF2O + H""", -) - -entry( - index = 66, - label = "CF2 + OH <=> CFO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + OH <=> CFO + HF""", -) - -entry( - index = 67, - label = "CHFO <=> CO + HF", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = u"""The chemkin file reaction is CHFO <=> CO + HF""", -) - -entry( - index = 68, - label = "CF2O + H <=> CFO + HF", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CF2O + H <=> CFO + HF""", -) - -entry( - index = 69, - label = "CO + F <=> CFO", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'F': 2.0, 'O': 18.0, 'FCF': 2.0, 'CC(F)F': 2.0}), - shortDesc = u"""The chemkin file reaction is CO + F <=> CFO""", -) - -entry( - index = 70, - label = "CFO + O <=> CO2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + O <=> CO2 + F""", -) - -entry( - index = 71, - label = "CFO + OH <=> CO2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + OH <=> CO2 + HF""", -) - -entry( - index = 72, - label = "CFO + H <=> CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + H <=> CO + HF""", -) - -entry( - index = 73, - label = "CHF + H <=> CF + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + H <=> CF + H2""", -) - -entry( - index = 74, - label = "CHF + F <=> CF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + F <=> CF + HF""", -) - -entry( - index = 75, - label = "CF2 + H <=> CF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + H <=> CF + HF""", -) - -entry( - index = 76, - label = "CF + O2 <=> CFO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + O2 <=> CFO + O""", -) - -entry( - index = 77, - label = "CF + H2O <=> CHFO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + H2O <=> CHFO + H""", -) - -entry( - index = 78, - label = "CF + O <=> CO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + O <=> CO + F""", -) - -entry( - index = 79, - label = "CF + OH <=> CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + OH <=> CO + HF""", -) - -entry( - index = 80, - label = "CHF + CHF <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(-5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + CHF <=> C2HF + HF""", -) - -entry( - index = 81, - label = "C2HF + O <=> CO + CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2HF + O <=> CO + CHF""", -) - -entry( - index = 82, - label = "CH2F2 + CHF <=> CHFCHF(Z) + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + CHF <=> CHFCHF(Z) + HF""", -) - -entry( - index = 83, - label = "CHFCHF(Z) + O <=> CH2F + CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHF(Z) + O <=> CH2F + CFO""", -) - -entry( - index = 84, - label = "CH2F + O2 <=> CHFO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+11,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + O2 <=> CHFO + OH""", -) - -entry( - index = 85, - label = "CH2F + O <=> CHFO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + O <=> CHFO + H""", -) - -entry( - index = 86, - label = "CH2F + OH <=> CH2O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + OH <=> CH2O + HF""", -) - -entry( - index = 87, - label = "CH2F + F <=> CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + F <=> CHF + HF""", -) - -entry( - index = 88, - label = "CH3-CHF2 <=> CH2CHF + HF", - degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([1,2,3],'atm'), arrhenius=[Arrhenius(A=(1.6e+14,'s^-1'), n=0, Ea=(63800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(64700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+14,'s^-1'), n=0, Ea=(65100,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 <=> CH2CHF + HF""", -) - -entry( - index = 89, - label = "CH2CHF <=> C2H2 + HF", - degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([1,2,3],'atm'), arrhenius=[Arrhenius(A=(7.7e+13,'s^-1'), n=0, Ea=(71300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+14,'s^-1'), n=0, Ea=(72200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+14,'s^-1'), n=0, Ea=(72700,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CH2CHF <=> C2H2 + HF""", -) - -entry( - index = 90, - label = "CH3-CF2 + H <=> CH2CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.49e+13,'cm^3/(mol*s)'), n=0, Ea=(-1900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + H <=> CH2CHF + HF""", -) - -entry( - index = 91, - label = "CH3-CF2 + H <=> CH3 + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.43e+14,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", -) - -entry( - index = 92, - label = "CHF2-CH2 + H <=> CH3 + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.85e+14,'cm^3/(mol*s)'), n=0, Ea=(8100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", -) - -entry( - index = 93, - label = "CHF2-CH2 + H <=> CH3-CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.73e+13,'cm^3/(mol*s)'), n=0, Ea=(15600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", -) - -entry( - index = 94, - label = "CH2CF2 + H <=> CHF2-CH2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O=C=O': 3.0, 'F': 2.0, 'O': 5.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 2.0}), - shortDesc = u"""The chemkin file reaction is CH2CF2 + H <=> CHF2-CH2""", -) - -entry( - index = 95, - label = "CH2CF2 + H <=> CH3-CF2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O=C=O': 3.0, 'F': 2.0, 'O': 5.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 2.0}), - shortDesc = u"""The chemkin file reaction is CH2CF2 + H <=> CH3-CF2""", -) - -entry( - index = 96, - label = "CH2CHF + H <=> CH2F-CH2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O=C=O': 3.0, 'F': 2.0, 'O': 5.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 2.0}), - shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CH2F-CH2""", -) - -entry( - index = 97, - label = "CH2CHF + H <=> CH3-CHF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O=C=O': 3.0, 'F': 2.0, 'O': 5.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 2.0}), - shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CH3-CHF""", -) - -entry( - index = 98, - label = "CHFCF2 + H <=> CH2F-CF2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = u"""The chemkin file reaction is CHFCF2 + H <=> CH2F-CF2""", -) - -entry( - index = 99, - label = "CHFCF2 + H <=> CHF2-CHF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = u"""The chemkin file reaction is CHFCF2 + H <=> CHF2-CHF""", -) - -entry( - index = 100, - label = "CF3-CHF + O2 <=> CF2CF2 + HO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + O2 <=> CF2CF2 + HO2""", -) - -entry( - index = 101, - label = "CH3-CF2 + O2 => CF2O + CH3 + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + O2 => CF2O + CH3 + O""", -) - -entry( - index = 102, - label = "CHF2-CH2 + O2 => CH2O + CHF2 + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + O2 => CH2O + CHF2 + O""", -) - -entry( - index = 103, - label = "CH3-CHF + O2 => CHFO + CH3 + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + O2 => CHFO + CH3 + O""", -) - -entry( - index = 104, - label = "CH2F-CH2 + O2 => CH2O + CH2F + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + O2 => CH2O + CH2F + O""", -) - -entry( - index = 105, - label = "CF3-CHF + O2 => CHFO + CF3 + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + O2 => CHFO + CF3 + O""", -) - -entry( - index = 106, - label = "CH3-CF2 + O <=> CF2O + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + O <=> CF2O + CH3""", -) - -entry( - index = 107, - label = "CHF2-CH2 + O <=> CH2O + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", -) - -entry( - index = 108, - label = "CH3-CF2 + HO2 => CF2O + CH3 + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + HO2 => CF2O + CH3 + OH""", -) - -entry( - index = 109, - label = "CHF2-CH2 + HO2 => CH2O + CHF2 + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + HO2 => CH2O + CHF2 + OH""", -) - -entry( - index = 110, - label = "CH3-CHF + HO2 => CHFO + CH3 + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + HO2 => CHFO + CH3 + OH""", -) - -entry( - index = 111, - label = "CH2F-CH2 + HO2 => CH2O + CH2F + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + HO2 => CH2O + CH2F + OH""", -) - -entry( - index = 112, - label = "CF3-CHF + HO2 => CHFO + CF3 + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + HO2 => CHFO + CF3 + OH""", -) - -entry( - index = 113, - label = "CH2CF2 <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.19e+14,'s^-1'), n=0, Ea=(86400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.48e+39,'cm^3/(mol*s)'), n=-12.85, Ea=(87150,'cal/mol'), T0=(1,'K')), alpha=0.917, T3=(1192,'K'), T1=(39,'K'), T2=(6181,'K'), efficiencies={'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), - shortDesc = u"""The chemkin file reaction is CH2CF2 <=> C2HF + HF""", -) - -entry( - index = 114, - label = "CH2CHF + O <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.2e+13,'cm^3/(mol*s)'), n=0, Ea=(1240,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + O <=> CH2CO + HF""", -) - -entry( - index = 115, - label = "CH2CHF + O <=> CH2F + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(1240,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + O <=> CH2F + HCO""", -) - -entry( - index = 116, - label = "CH2CF2 + O <=> HCO + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF2 + O <=> HCO + CHF2""", -) - -entry( - index = 117, - label = "CH2CHF + F <=> CH2CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + F <=> CH2CF2 + H""", -) - -entry( - index = 118, - label = "CH2CHF + F <=> CHFCHF(Z) + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + F <=> CHFCHF(Z) + H""", -) - -entry( - index = 119, - label = "CH2CF2 + F <=> CHFCF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF2 + F <=> CHFCF2 + H""", -) - -entry( - index = 120, - label = "CHFCHF(Z) + F <=> CHFCF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHF(Z) + F <=> CHFCF2 + H""", -) - -entry( - index = 121, - label = "CHF2 + CF3 <=> CF2CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CF3 <=> CF2CF2 + HF""", -) - -entry( - index = 122, - label = "CF3-CHF <=> CHFCF2 + F", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+19,'cm^3/(mol*s)'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 9.0, 'FCF': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CF3-CHF <=> CHFCF2 + F""", -) - -entry( - index = 123, - label = "CF3-CHF + H <=> CF3 + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", -) - -entry( - index = 124, - label = "CF3-CHF + O <=> CF3 + CHFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + O <=> CF3 + CHFO""", -) - -entry( - index = 125, - label = "CF3-CHF + F <=> CF2CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + F <=> CF2CF2 + HF""", -) - -entry( - index = 126, - label = "CHFCF2 <=> C2F2 + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+15,'cm^3/(mol*s)'), n=1, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CHFCF2 <=> C2F2 + HF""", -) - -entry( - index = 127, - label = "CHFCF2 + O <=> CHF2 + CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CHF2 + CFO""", -) - -entry( - index = 128, - label = "CHFCF2 + O <=> CHF + CF2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(800000,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CHF + CF2O""", -) - -entry( - index = 129, - label = "CHFCF2 + O <=> CF2 + CHFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(800000,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CF2 + CHFO""", -) - -entry( - index = 130, - label = "CHFCF2 + F <=> CF2CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + F <=> CF2CF2 + H""", -) - -entry( - index = 131, - label = "CHF + CF2 <=> C2F2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", -) - -entry( - index = 132, - label = "CF2CF2 <=> CF2 + CF2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(68070,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), - shortDesc = u"""The chemkin file reaction is CF2CF2 <=> CF2 + CF2""", -) - -entry( - index = 133, - label = "CF2CF2 + H <=> CHF2-CF2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), - shortDesc = u"""The chemkin file reaction is CF2CF2 + H <=> CHF2-CF2""", -) - -entry( - index = 134, - label = "CF2CF2 + O <=> CF2 + CF2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.01e+08,'cm^3/(mol*s)'), n=1.48, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF2 + O <=> CF2 + CF2O""", -) - -entry( - index = 135, - label = "C2F2 + O <=> CFCO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2F2 + O <=> CFCO + F""", -) - -entry( - index = 136, - label = "CFCO + H <=> CHF + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCO + H <=> CHF + CO""", -) - -entry( - index = 137, - label = "CFCO + O <=> CFO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCO + O <=> CFO + CO""", -) - -entry( - index = 138, - label = "CFCO + F <=> CF2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCO + F <=> CF2 + CO""", -) - -entry( - index = 139, - label = "CF3 <=> CF2 + F", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CF3 <=> CF2 + F""", -) - -entry( - index = 140, - label = "CF3 + O2 <=> CF3O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + O2 <=> CF3O + O""", -) - -entry( - index = 141, - label = "CF3 + H <=> CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + H <=> CF2 + HF""", -) - -entry( - index = 142, - label = "CF3 + O <=> CF2O + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + O <=> CF2O + F""", -) - -entry( - index = 143, - label = "CF3 + OH <=> CF2O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + OH <=> CF2O + HF""", -) - -entry( - index = 144, - label = "CF3 + HO2 <=> CF3O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", -) - -entry( - index = 145, - label = "CHF3 <=> CF2 + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.25e+15,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.14e+15,'cm^3/(mol*s)'), n=0, Ea=(53500,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), - shortDesc = u"""The chemkin file reaction is CHF3 <=> CF2 + HF""", -) - -entry( - index = 146, - label = "CF3O <=> CF2O + F", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = u"""The chemkin file reaction is CF3O <=> CF2O + F""", -) - -entry( - index = 147, - label = "CF3O + CO <=> CO2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", -) - -entry( - index = 148, - label = "CF3O + H2O => CF2O + HF + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5.13e+07,'cm^3/(mol*s)'), n=1.4, Ea=(6220,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + H2O => CF2O + HF + OH""", -) - -entry( - index = 149, - label = "CHF2-CF3 <=> CF2CF2 + HF", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.5e+14,'s^-1'), n=0, Ea=(85040,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+14,'s^-1'), n=0, Ea=(92970,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 <=> CF2CF2 + HF""", -) - -entry( - index = 150, - label = "CHF2-CF3 <=> CHF2 + CF3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.53e+17,'s^-1'), n=0, Ea=(97470,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.22e+18,'cm^3/(mol*s)'), n=0, Ea=(53538,'cal/mol'), T0=(1,'K')), alpha=0.04, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 2.0, 'O=C=O': 2.0, 'F': 2.0, 'O': 6.0, 'CC(F)F': 2.0, '[H][H]': 2.0, 'FCF': 2.0, '[C-]#[O+]': 1.5, 'FCC(F)(F)F': 2.0}), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 <=> CHF2 + CF3""", -) - -entry( - index = 151, - label = "CF3-CF2 + O2 => CF3 + CF2O + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2O + O""", -) - -entry( - index = 152, - label = "CF3-CF2 + O <=> CF2O + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + O <=> CF2O + CF3""", -) - -entry( - index = 153, - label = "CF3-CF2 + F <=> CF3 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", -) - -entry( - index = 154, - label = "CF3-CF2 + HO2 => CF2O + CF3 + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + HO2 => CF2O + CF3 + OH""", -) - -entry( - index = 155, - label = "CF3 + CF3 <=> CF3-CF3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'[C-]#[O+]': 1.5, 'C': 2.0, '[H][H]': 2.0, 'O=C=O': 2.0, 'O': 6.0}), - shortDesc = u"""The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", -) - diff --git a/input/kinetics/libraries/NIST_Fluorine/seed/dictionary.txt b/input/kinetics/libraries/NIST_Fluorine/seed/dictionary.txt deleted file mode 100644 index 327eb7a069..0000000000 --- a/input/kinetics/libraries/NIST_Fluorine/seed/dictionary.txt +++ /dev/null @@ -1,826 +0,0 @@ -CF3CCH2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -5 C u0 p0 c0 {6,D} {7,S} {8,S} -6 C u1 p0 c0 {4,S} {5,D} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} - -CH2(S) -1 C u0 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -CH3OH -1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} - -CF3O -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 O u1 p2 c0 {5,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} - -CH3-CHF2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} - -CF3CCH -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 C u0 p0 c0 {4,S} {6,T} -6 C u0 p0 c0 {5,T} {7,S} -7 H u0 p0 c0 {6,S} - -O2 -multiplicity 3 -1 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -CF2CF2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {6,D} -6 C u0 p0 c0 {3,S} {4,S} {5,D} - -HCCOH -1 O u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {4,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {1,S} - -CF3-CHF -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u1 p0 c0 {4,S} {5,S} {7,S} -7 H u0 p0 c0 {6,S} - -CH2 -multiplicity 3 -1 C u2 p0 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -CH3 -multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -CH4 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -CHF3 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 H u0 p0 c0 {4,S} - -CHF2 -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 H u0 p0 c0 {3,S} - -C2H -multiplicity 2 -1 C u0 p0 c0 {2,T} {3,S} -2 C u1 p0 c0 {1,T} -3 H u0 p0 c0 {1,S} - -CHFO -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} - -CHF -1 F u0 p3 c0 {2,S} -2 C u0 p1 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} - -H -multiplicity 2 -1 H u1 p0 c0 - -CF2CO -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 O u0 p2 c0 {5,D} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {3,D} {4,D} - -C2F2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {2,S} {3,T} - -CF2CH -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u1 p0 c0 {3,D} {5,S} -5 H u0 p0 c0 {4,S} - -CF2CF -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u1 p0 c0 {3,S} {4,D} - -CF3-CH2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} - -OH -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -C3H6 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C3H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} - -C3H8 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} - -CH2F -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -CH2O -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -CH2OH -multiplicity 2 -1 O u0 p2 c0 {2,S} {5,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} - -CHF2-CHF2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} -6 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {6,S} - -HF -1 F u0 p3 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CFCCF3 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {7,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {5,S} {7,T} -7 C u0 p0 c0 {4,S} {6,T} - -H2O2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -C2HF -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,T} {4,S} -3 C u0 p0 c0 {1,S} {2,T} -4 H u0 p0 c0 {2,S} - -CFCHCF3 -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {7,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {5,S} {7,D} {8,S} -7 C u1 p0 c0 {4,S} {6,D} -8 H u0 p0 c0 {6,S} - -CH2F-CHF2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} - -HCCO -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u1 p0 c0 {3,D} {4,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {2,S} - -CF3CO -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 O u0 p2 c0 {6,D} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u1 p0 c0 {4,D} {5,S} - -C -1 C u0 p2 c0 - -CH2F2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} - -O -multiplicity 3 -1 O u2 p2 c0 - -CH3F -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -CH2CFCF3 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {4,S} {5,S} {7,D} -7 C u0 p0 c0 {6,D} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} - -CF2O -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 O u0 p2 c0 {4,D} -4 C u0 p0 c0 {1,S} {2,S} {3,D} - -C2H6 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -CH3CHO -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} - -C2H4 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -C2H3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -HCO -multiplicity 2 -1 O u0 p2 c0 {2,D} -2 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} - -H2 -1 H u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CF3-CF2 -multiplicity 2 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {7,S} -5 F u0 p3 c0 {7,S} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u1 p0 c0 {4,S} {5,S} {6,S} - -CHFCH[Z] -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u1 p0 c0 {2,D} {5,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} - -CFCO -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {4,D} -3 C u1 p0 c0 {1,S} {4,D} -4 C u0 p0 c0 {2,D} {3,D} - -CHFCHCF3 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {7,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {5,S} {7,D} {8,S} -7 C u0 p0 c0 {4,S} {6,D} {9,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {7,S} - -CF3COF -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {7,S} -5 O u0 p2 c0 {7,D} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u0 p0 c0 {4,S} {5,D} {6,S} - -CHFCF[Z] -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u1 p0 c0 {2,S} {3,D} -5 H u0 p0 c0 {3,S} - -CF3COCH3 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 O u0 p2 c0 {7,D} -5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u0 p0 c0 {4,D} {5,S} {6,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} - -C2H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -CH3O -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -CH3-CH2F -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -CH2F-CH2F -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} - -CH2CFO -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 O u0 p2 c0 {4,D} -3 C u1 p0 c0 {4,S} {5,S} {6,S} -4 C u0 p0 c0 {1,S} {2,D} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} - -C2H2 -1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -CHF2-CH2 -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 C u1 p0 c0 {3,S} {6,S} {7,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} - -CH3-CF3 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} - -CH3-CF2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CH3-CHF -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} - -CH2F-CH2 -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u1 p0 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CF3CHO -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 O u0 p2 c0 {6,D} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {4,D} {5,S} {7,S} -7 H u0 p0 c0 {6,S} - -CHF2-CHF -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} -5 C u1 p0 c0 {3,S} {4,S} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} - -CO -1 O u0 p1 c+1 {2,T} -2 C u0 p1 c-1 {1,T} - -F -multiplicity 2 -1 F u1 p3 c0 - -CH2F-CHF -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u1 p0 c0 {2,S} {3,S} {7,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} - -CF -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u1 p1 c0 {1,S} - -CHFCF2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {5,D} {6,S} -5 C u0 p0 c0 {2,S} {3,S} {4,D} -6 H u0 p0 c0 {4,S} - -CH2CF2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {4,D} {5,S} {6,S} -4 C u0 p0 c0 {1,S} {2,S} {3,D} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} - -CHF2-CF3 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {7,S} -4 F u0 p3 c0 {7,S} -5 F u0 p3 c0 {7,S} -6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -8 H u0 p0 c0 {6,S} - -CHF2-CF2 -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} -6 C u1 p0 c0 {3,S} {4,S} {5,S} -7 H u0 p0 c0 {5,S} - -N2 -1 N u0 p1 c0 {2,T} -2 N u0 p1 c0 {1,T} - -F2 -1 F u0 p3 c0 {2,S} -2 F u0 p3 c0 {1,S} - -CO2 -1 O u0 p2 c0 {3,D} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,D} {2,D} - -CF3-CF3 -1 F u0 p3 c0 {7,S} -2 F u0 p3 c0 {7,S} -3 F u0 p3 c0 {7,S} -4 F u0 p3 c0 {8,S} -5 F u0 p3 c0 {8,S} -6 F u0 p3 c0 {8,S} -7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} -8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} - -H2O -1 O u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -CH3CO -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,D} {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -CH -multiplicity 2 -1 C u1 p1 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CF4 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {5,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} - -CF2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p1 c0 {1,S} {2,S} - -CF3 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u1 p0 c0 {1,S} {2,S} {3,S} - -CH2CHO -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u1 p0 c0 {3,S} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -CH2CHF -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,S} {2,D} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -CH3CCH2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -CHFCCF3 -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -6 C u0 p0 c0 {4,S} {7,D} {8,S} -7 C u1 p0 c0 {5,S} {6,D} -8 H u0 p0 c0 {6,S} - -CHFCO -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {4,D} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u0 p0 c0 {2,D} {3,D} -5 H u0 p0 c0 {3,S} - -CH2F-CF3 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} - -CH2F-CF2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u1 p0 c0 {2,S} {3,S} {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} - -CH2CF -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -HO2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -AR -1 Ar u0 p4 c0 - -CH-CFCF3 -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {4,S} {5,S} {7,D} -7 C u1 p0 c0 {6,D} {8,S} -8 H u0 p0 c0 {7,S} - -CFO -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 C u1 p0 c0 {1,S} {2,D} - -CHFCHF[Z] -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u0 p0 c0 {2,S} {3,D} {6,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} - -CF3CHCH2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 C u0 p0 c0 {4,S} {6,D} {7,S} -6 C u0 p0 c0 {5,D} {8,S} {9,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {6,S} - -CH2CO -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - diff --git a/input/kinetics/libraries/NIST_Fluorine/seed/reactions.py b/input/kinetics/libraries/NIST_Fluorine/seed/reactions.py deleted file mode 100644 index e122cde1b9..0000000000 --- a/input/kinetics/libraries/NIST_Fluorine/seed/reactions.py +++ /dev/null @@ -1,4443 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Fluorine seed" -shortDesc = u"NIST HFC mech seed" -longDesc = u""" -Valeri I. Babushok, Michael J. Hegetschweiler, Gregory T. Linteris, Donald R. Burgess, Jr., Jeffrey A. Manion, Robert R. Burrell, Michael J. Hegetschweiler -Obtained via email from Gregory T. Linteris (NIST) at the 11th U. S. National Combustion Meeting -Model for C1-C2 Hydrofluorocarbon (HFC) combustion of refrigerants -""" -autoGenerated=False -entry( - index = 0, - label = "O + CH <=> H + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH <=> H + CO""", -) - -entry( - index = 1, - label = "O + CH2 <=> H + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH2 <=> H + HCO""", -) - -entry( - index = 2, - label = "O + CH2(S) <=> H2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH2(S) <=> H2 + CO""", -) - -entry( - index = 3, - label = "O + CH2(S) <=> H + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH2(S) <=> H + HCO""", -) - -entry( - index = 4, - label = "O + CH3 <=> H + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.06e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH3 <=> H + CH2O""", -) - -entry( - index = 5, - label = "O + HCO <=> H + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + HCO <=> H + CO2""", -) - -entry( - index = 6, - label = "O + C2H <=> CH + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H <=> CH + CO""", -) - -entry( - index = 7, - label = "O + C2H2 <=> H + HCCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.35e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H2 <=> H + HCCO""", -) - -entry( - index = 8, - label = "O + C2H2 <=> CO + CH2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.94e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H2 <=> CO + CH2""", -) - -entry( - index = 9, - label = "O + C2H3 <=> H + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H3 <=> H + CH2CO""", -) - -entry( - index = 10, - label = "O + C2H4 <=> CH3 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H4 <=> CH3 + HCO""", -) - -entry( - index = 11, - label = "O + C2H5 <=> CH3 + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.24e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H5 <=> CH3 + CH2O""", -) - -entry( - index = 12, - label = "O + HCCO <=> H + CO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + HCCO <=> H + CO + CO""", -) - -entry( - index = 13, - label = "O + CH2CO <=> CH2 + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH2CO <=> CH2 + CO2""", -) - -entry( - index = 14, - label = "O2 + CO <=> O + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(47800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O2 + CO <=> O + CO2""", -) - -entry( - index = 15, - label = "H + O2 + O2 <=> HO2 + O2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.08e+19,'cm^6/(mol^2*s)'), n=-1.24, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + O2 + O2 <=> HO2 + O2""", -) - -entry( - index = 16, - label = "H + O2 + H2O <=> HO2 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.126e+19,'cm^6/(mol^2*s)'), n=-0.76, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + O2 + H2O <=> HO2 + H2O""", -) - -entry( - index = 17, - label = "H + O2 + N2 <=> HO2 + N2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+19,'cm^6/(mol^2*s)'), n=-1.24, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + O2 + N2 <=> HO2 + N2""", -) - -entry( - index = 18, - label = "H + O2 + AR <=> HO2 + AR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+17,'cm^6/(mol^2*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + O2 + AR <=> HO2 + AR""", -) - -entry( - index = 19, - label = "H + O2 <=> O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+16,'cm^3/(mol*s)'), n=-0.6707, Ea=(17041,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + O2 <=> O + OH""", -) - -entry( - index = 20, - label = "H + H + H2 <=> H2 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + H + H2 <=> H2 + H2""", -) - -entry( - index = 21, - label = "H + H + H2O <=> H2 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + H + H2O <=> H2 + H2O""", -) - -entry( - index = 22, - label = "H + H + CO2 <=> H2 + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", -) - -entry( - index = 23, - label = "H + CH <=> C + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.65e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH <=> C + H2""", -) - -entry( - index = 24, - label = "H + CH2OH <=> OH + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.65e+11,'cm^3/(mol*s)'), n=0.65, Ea=(-284,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH2OH <=> OH + CH3""", -) - -entry( - index = 25, - label = "H + CH2OH <=> CH2(S) + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.28e+13,'cm^3/(mol*s)'), n=-0.09, Ea=(610,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH2OH <=> CH2(S) + H2O""", -) - -entry( - index = 26, - label = "H + CH3O <=> H + CH2OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.15e+07,'cm^3/(mol*s)'), n=1.63, Ea=(1924,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH3O <=> H + CH2OH""", -) - -entry( - index = 27, - label = "H + CH3O <=> CH2(S) + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.62e+14,'cm^3/(mol*s)'), n=-0.23, Ea=(1070,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH3O <=> CH2(S) + H2O""", -) - -entry( - index = 28, - label = "H + HCCO <=> CH2(S) + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + HCCO <=> CH2(S) + CO""", -) - -entry( - index = 29, - label = "H + CH2CO <=> CH3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH2CO <=> CH3 + CO""", -) - -entry( - index = 30, - label = "H + HCCOH <=> H + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + HCCOH <=> H + CH2CO""", -) - -entry( - index = 31, - label = "OH + C <=> H + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C <=> H + CO""", -) - -entry( - index = 32, - label = "OH + CH <=> H + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH <=> H + HCO""", -) - -entry( - index = 33, - label = "OH + CH2 <=> H + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH2 <=> H + CH2O""", -) - -entry( - index = 34, - label = "OH + CH2 <=> CH + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH2 <=> CH + H2O""", -) - -entry( - index = 35, - label = "OH + CH2(S) <=> H + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH2(S) <=> H + CH2O""", -) - -entry( - index = 36, - label = "OH + CH3 <=> CH2(S) + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.44e+17,'cm^3/(mol*s)'), n=-1.34, Ea=(1417,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH3 <=> CH2(S) + H2O""", -) - -entry( - index = 37, - label = "OH + CO <=> H + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.76e+07,'cm^3/(mol*s)'), n=1.228, Ea=(70,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CO <=> H + CO2""", -) - -entry( - index = 38, - label = "OH + C2H2 <=> H + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C2H2 <=> H + CH2CO""", -) - -entry( - index = 39, - label = "OH + C2H2 <=> H + HCCOH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C2H2 <=> H + HCCOH""", -) - -entry( - index = 40, - label = "OH + C2H2 <=> CH3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C2H2 <=> CH3 + CO""", -) - -entry( - index = 41, - label = "HO2 + CH2 <=> OH + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + CH2 <=> OH + CH2O""", -) - -entry( - index = 42, - label = "HO2 + CO <=> OH + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(23600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + CO <=> OH + CO2""", -) - -entry( - index = 43, - label = "C + O2 <=> O + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C + O2 <=> O + CO""", -) - -entry( - index = 44, - label = "C + CH2 <=> H + C2H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C + CH2 <=> H + C2H""", -) - -entry( - index = 45, - label = "C + CH3 <=> H + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C + CH3 <=> H + C2H2""", -) - -entry( - index = 46, - label = "CH + O2 <=> O + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.71e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + O2 <=> O + HCO""", -) - -entry( - index = 47, - label = "CH + H2 <=> H + CH2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+14,'cm^3/(mol*s)'), n=0, Ea=(3110,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + H2 <=> H + CH2""", -) - -entry( - index = 48, - label = "CH + H2O <=> H + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + H2O <=> H + CH2O""", -) - -entry( - index = 49, - label = "CH + CH2 <=> H + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + CH2 <=> H + C2H2""", -) - -entry( - index = 50, - label = "CH + CH3 <=> H + C2H3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + CH3 <=> H + C2H3""", -) - -entry( - index = 51, - label = "CH + CH4 <=> H + C2H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + CH4 <=> H + C2H4""", -) - -entry( - index = 52, - label = "CH + CO2 <=> HCO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(15792,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + CO2 <=> HCO + CO""", -) - -entry( - index = 53, - label = "CH + CH2O <=> H + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + CH2O <=> H + CH2CO""", -) - -entry( - index = 54, - label = "CH + HCCO <=> CO + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + HCCO <=> CO + C2H2""", -) - -entry( - index = 55, - label = "CH2 + O2 => OH + H + CO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + O2 => OH + H + CO""", -) - -entry( - index = 56, - label = "CH2 + CH2 <=> H2 + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+15,'cm^3/(mol*s)'), n=0, Ea=(11944,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + CH2 <=> H2 + C2H2""", -) - -entry( - index = 57, - label = "CH2 + CH3 <=> H + C2H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + CH3 <=> H + C2H4""", -) - -entry( - index = 58, - label = "CH2 + HCCO <=> C2H3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + HCCO <=> C2H3 + CO""", -) - -entry( - index = 59, - label = "CH2(S) + N2 <=> CH2 + N2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + N2 <=> CH2 + N2""", -) - -entry( - index = 60, - label = "CH2(S) + AR <=> CH2 + AR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + AR <=> CH2 + AR""", -) - -entry( - index = 61, - label = "CH2(S) + O2 <=> H + OH + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + O2 <=> H + OH + CO""", -) - -entry( - index = 62, - label = "CH2(S) + O2 <=> CO + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + O2 <=> CO + H2O""", -) - -entry( - index = 63, - label = "CH2(S) + H2 <=> CH3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + H2 <=> CH3 + H""", -) - -entry( - index = 64, - label = "CH2(S) + H2O <=> CH2 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + H2O <=> CH2 + H2O""", -) - -entry( - index = 65, - label = "CH2(S) + CH3 <=> H + C2H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CH3 <=> H + C2H4""", -) - -entry( - index = 66, - label = "CH2(S) + CH4 <=> CH3 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CH4 <=> CH3 + CH3""", -) - -entry( - index = 67, - label = "CH2(S) + CO <=> CH2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CO <=> CH2 + CO""", -) - -entry( - index = 68, - label = "CH2(S) + CO2 <=> CH2 + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CO2 <=> CH2 + CO2""", -) - -entry( - index = 69, - label = "CH2(S) + CO2 <=> CO + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CO2 <=> CO + CH2O""", -) - -entry( - index = 70, - label = "CH2(S) + C2H6 <=> CH3 + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + C2H6 <=> CH3 + C2H5""", -) - -entry( - index = 71, - label = "CH3 + O2 <=> O + CH3O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.56e+13,'cm^3/(mol*s)'), n=0, Ea=(30480,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> O + CH3O""", -) - -entry( - index = 72, - label = "CH3 + O2 <=> OH + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.31e+12,'cm^3/(mol*s)'), n=0, Ea=(20315,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> OH + CH2O""", -) - -entry( - index = 73, - label = "CH3 + CH3 <=> H + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.84e+12,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", -) - -entry( - index = 74, - label = "HCO + H2O <=> H + CO + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + H2O <=> H + CO + H2O""", -) - -entry( - index = 75, - label = "C2H + O2 <=> HCO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H + O2 <=> HCO + CO""", -) - -entry( - index = 76, - label = "C2H3 + O2 <=> HCO + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.58e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1015,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> HCO + CH2O""", -) - -entry( - index = 77, - label = "HCCO + O2 <=> OH + CO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> OH + CO + CO""", -) - -entry( - index = 78, - label = "HCCO + HCCO <=> CO + CO + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCCO + HCCO <=> CO + CO + C2H2""", -) - -entry( - index = 79, - label = "O + CH3 => H + H2 + CO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH3 => H + H2 + CO""", -) - -entry( - index = 80, - label = "O + C2H4 <=> H + CH2CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.7e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H4 <=> H + CH2CHO""", -) - -entry( - index = 81, - label = "O + C2H5 <=> H + CH3CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.096e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H5 <=> H + CH3CHO""", -) - -entry( - index = 82, - label = "OH + CH3 => H2 + CH2O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(8e+09,'cm^3/(mol*s)'), n=0.5, Ea=(-1755,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH3 => H2 + CH2O""", -) - -entry( - index = 83, - label = "CH2 + O2 => H + H + CO2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + O2 => H + H + CO2""", -) - -entry( - index = 84, - label = "CH2 + O2 <=> O + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + O2 <=> O + CH2O""", -) - -entry( - index = 85, - label = "CH2 + CH2 => H + H + C2H2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(10989,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + CH2 => H + H + C2H2""", -) - -entry( - index = 86, - label = "CH2(S) + H2O => H2 + CH2O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(6.82e+10,'cm^3/(mol*s)'), n=0.25, Ea=(-935,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + H2O => H2 + CH2O""", -) - -entry( - index = 87, - label = "C2H3 + O2 <=> O + CH2CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.03e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> O + CH2CHO""", -) - -entry( - index = 88, - label = "O + CH3CHO => OH + CH3 + CO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH3CHO => OH + CH3 + CO""", -) - -entry( - index = 89, - label = "O2 + CH3CHO => HO2 + CH3 + CO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(39150,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O2 + CH3CHO => HO2 + CH3 + CO""", -) - -entry( - index = 90, - label = "H + CH3CHO => CH3 + H2 + CO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2405,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH3CHO => CH3 + H2 + CO""", -) - -entry( - index = 91, - label = "OH + CH3CHO => CH3 + H2O + CO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.343e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1113,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH3CHO => CH3 + H2O + CO""", -) - -entry( - index = 92, - label = "HO2 + CH3CHO => CH3 + H2O2 + CO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11923,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + CH3CHO => CH3 + H2O2 + CO""", -) - -entry( - index = 93, - label = "CH3 + CH3CHO => CH3 + CH4 + CO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.72e+06,'cm^3/(mol*s)'), n=1.77, Ea=(5920,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CH3CHO => CH3 + CH4 + CO""", -) - -entry( - index = 94, - label = "O + CH2CHO => H + CH2 + CO2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH2CHO => H + CH2 + CO2""", -) - -entry( - index = 95, - label = "O2 + CH2CHO => OH + CO + CH2O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.81e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O2 + CH2CHO => OH + CO + CH2O""", -) - -entry( - index = 96, - label = "O2 + CH2CHO => OH + HCO + HCO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O2 + CH2CHO => OH + HCO + HCO""", -) - -entry( - index = 97, - label = "H + CH2CHO <=> CH3 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH2CHO <=> CH3 + HCO""", -) - -entry( - index = 98, - label = "OH + CH2CHO <=> HCO + CH2OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH2CHO <=> HCO + CH2OH""", -) - -entry( - index = 99, - label = "O + C3H7 <=> C2H5 + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C3H7 <=> C2H5 + CH2O""", -) - -entry( - index = 100, - label = "H + C3H7 <=> CH3 + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.06e+06,'cm^3/(mol*s)'), n=2.19, Ea=(890,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + C3H7 <=> CH3 + C2H5""", -) - -entry( - index = 101, - label = "OH + C3H7 <=> C2H5 + CH2OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C3H7 <=> C2H5 + CH2OH""", -) - -entry( - index = 102, - label = "HO2 + C3H7 => OH + C2H5 + CH2O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + C3H7 => OH + C2H5 + CH2O""", -) - -entry( - index = 103, - label = "CH3 + C3H7 <=> C2H5 + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.927e+13,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + C3H7 <=> C2H5 + C2H5""", -) - -entry( - index = 104, - label = "CH3F + H <=> CH4 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.83e+08,'cm^3/(mol*s)'), n=1.61, Ea=(38350,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + H <=> CH4 + F""", -) - -entry( - index = 105, - label = "CHF3 + H <=> CH2F2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF3 + H <=> CH2F2 + F""", -) - -entry( - index = 106, - label = "CF4 + H <=> CHF3 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF4 + H <=> CHF3 + F""", -) - -entry( - index = 107, - label = "CH2F2 + H <=> CH3F + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.87,'cm^3/(mol*s)'), n=1.61, Ea=(51070,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + H <=> CH3F + F""", -) - -entry( - index = 108, - label = "HCO + CH2F <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + CH2F <=> CH2CO + HF""", -) - -entry( - index = 109, - label = "HCO + CHF2 <=> CHFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + CHF2 <=> CHFCO + HF""", -) - -entry( - index = 110, - label = "HCO + CF3 <=> CF2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + CF3 <=> CF2CO + HF""", -) - -entry( - index = 111, - label = "CH2F + H <=> CH2(S) + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + H <=> CH2(S) + HF""", -) - -entry( - index = 112, - label = "CH2F + H <=> CHF + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + H <=> CHF + H2""", -) - -entry( - index = 113, - label = "CHF2 + H <=> CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + H <=> CHF + HF""", -) - -entry( - index = 114, - label = "CHF2 + H <=> CF2 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + H <=> CF2 + H2""", -) - -entry( - index = 115, - label = "CF3 + H <=> CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + H <=> CF2 + HF""", -) - -entry( - index = 116, - label = "CH3 + F <=> CH2(S) + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + F <=> CH2(S) + HF""", -) - -entry( - index = 117, - label = "CH3 + F <=> CH2F + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + F <=> CH2F + H""", -) - -entry( - index = 118, - label = "CH2F + F <=> CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + F <=> CHF + HF""", -) - -entry( - index = 119, - label = "CHF2 + F <=> CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + F <=> CF2 + HF""", -) - -entry( - index = 120, - label = "CH2F + O2 => CHFO + O + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.32e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + O2 => CHFO + O + H""", -) - -entry( - index = 121, - label = "CH2F + O2 <=> CHFO + OH", - degeneracy = 1.0, - duplicate = True, - kinetics = Arrhenius(A=(1.03e+12,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + O2 <=> CHFO + OH""", -) - -entry( - index = 122, - label = "CHF2 + O2 <=> CF2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.9e+10,'cm^3/(mol*s)'), n=0, Ea=(3490,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + O2 <=> CF2O + OH""", -) - -entry( - index = 123, - label = "CF3 + O2 <=> CF3O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + O2 <=> CF3O + O""", -) - -entry( - index = 124, - label = "CH2F + O <=> CHFO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + O <=> CHFO + H""", -) - -entry( - index = 125, - label = "CHF2 + O <=> CF2O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + O <=> CF2O + H""", -) - -entry( - index = 126, - label = "CF3 + O <=> CF2O + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + O <=> CF2O + F""", -) - -entry( - index = 127, - label = "CH2F + OH <=> CH2O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + OH <=> CH2O + HF""", -) - -entry( - index = 128, - label = "CHF2 + OH <=> CHFO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + OH <=> CHFO + HF""", -) - -entry( - index = 129, - label = "CF3 + OH <=> CF2O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + OH <=> CF2O + HF""", -) - -entry( - index = 130, - label = "CH2F + HO2 => CHFO + OH + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + HO2 => CHFO + OH + H""", -) - -entry( - index = 131, - label = "CHF2 + HO2 => CF2O + OH + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + HO2 => CF2O + OH + H""", -) - -entry( - index = 132, - label = "CF3O + H2 => CF2O + HF + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + H2 => CF2O + HF + H""", -) - -entry( - index = 133, - label = "CF3O + H2O => CF2O + HF + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5.13e+10,'cm^3/(mol*s)'), n=1.4, Ea=(6220,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + H2O => CF2O + HF + OH""", -) - -entry( - index = 134, - label = "CF3O + CH4 => CF2O + HF + CH3", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.7e+12,'cm^3/(mol*s)'), n=0, Ea=(3200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + CH4 => CF2O + HF + CH3""", -) - -entry( - index = 135, - label = "CF3O + C2H6 => CF2O + HF + C2H5", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(6.81e+12,'cm^3/(mol*s)'), n=0, Ea=(1280,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + C2H6 => CF2O + HF + C2H5""", -) - -entry( - index = 136, - label = "CF3O + C2H4 => CF2O + HF + C2H3", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + C2H4 => CF2O + HF + C2H3""", -) - -entry( - index = 137, - label = "CF3O + C2H2 => CF2O + CH2CF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + C2H2 => CF2O + CH2CF""", -) - -entry( - index = 138, - label = "CF3O + CH2O => CF2O + HF + HCO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + CH2O => CF2O + HF + HCO""", -) - -entry( - index = 139, - label = "CF3O + HCO => CF2O + HF + CO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + HCO => CF2O + HF + CO""", -) - -entry( - index = 140, - label = "CHF + O2 <=> CHFO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + O2 <=> CHFO + O""", -) - -entry( - index = 141, - label = "CF2 + O2 <=> CF2O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + O2 <=> CF2O + O""", -) - -entry( - index = 142, - label = "CHF + O <=> CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + O <=> CO + HF""", -) - -entry( - index = 143, - label = "CF2 + O <=> CFO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + O <=> CFO + F""", -) - -entry( - index = 144, - label = "CHF + OH <=> CHFO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + OH <=> CHFO + H""", -) - -entry( - index = 145, - label = "CF2 + OH <=> CF2O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + OH <=> CF2O + H""", -) - -entry( - index = 146, - label = "CHF + OH <=> HCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + OH <=> HCO + HF""", -) - -entry( - index = 147, - label = "CF2 + OH <=> CFO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + OH <=> CFO + HF""", -) - -entry( - index = 148, - label = "CHF + HO2 <=> CHFO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + HO2 <=> CHFO + OH""", -) - -entry( - index = 149, - label = "CF2 + HO2 <=> CF2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + HO2 <=> CF2O + OH""", -) - -entry( - index = 150, - label = "CHF + HO2 <=> CH2F + O2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + HO2 <=> CH2F + O2""", -) - -entry( - index = 151, - label = "CF2 + HO2 <=> CHF2 + O2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + HO2 <=> CHF2 + O2""", -) - -entry( - index = 152, - label = "CHF + H2O <=> CH2O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + H2O <=> CH2O + HF""", -) - -entry( - index = 153, - label = "CF2 + H2O <=> CHFO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + H2O <=> CHFO + HF""", -) - -entry( - index = 154, - label = "CHF + H <=> CH + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + H <=> CH + HF""", -) - -entry( - index = 155, - label = "CHF + H <=> CF + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + H <=> CF + H2""", -) - -entry( - index = 156, - label = "CF2 + H <=> CF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + H <=> CF + HF""", -) - -entry( - index = 157, - label = "CH2O + CHF <=> HCO + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2O + CHF <=> HCO + CH2F""", -) - -entry( - index = 158, - label = "CH2O + CHF <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2O + CHF <=> CH2CO + HF""", -) - -entry( - index = 159, - label = "CH2O + CF2 <=> HCO + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2O + CF2 <=> HCO + CHF2""", -) - -entry( - index = 160, - label = "CH2O + CF2 <=> CHFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2O + CF2 <=> CHFCO + HF""", -) - -entry( - index = 161, - label = "HCO + CHF <=> CO + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + CHF <=> CO + CH2F""", -) - -entry( - index = 162, - label = "HCO + CF2 <=> CO + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + CF2 <=> CO + CHF2""", -) - -entry( - index = 163, - label = "CH2(S) + HF <=> CHF + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + HF <=> CHF + H2""", -) - -entry( - index = 164, - label = "CHF + HF <=> CF2 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + HF <=> CF2 + H2""", -) - -entry( - index = 165, - label = "CF + O2 <=> CFO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + O2 <=> CFO + O""", -) - -entry( - index = 166, - label = "CF + H2O <=> CHFO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + H2O <=> CHFO + H""", -) - -entry( - index = 167, - label = "CF + H <=> C + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + H <=> C + HF""", -) - -entry( - index = 168, - label = "CF + O <=> CO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + O <=> CO + F""", -) - -entry( - index = 169, - label = "CF + OH <=> CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + OH <=> CO + HF""", -) - -entry( - index = 170, - label = "CF + HO2 => CFO + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + HO2 => CFO + OH""", -) - -entry( - index = 171, - label = "CF + CH3 => CH2CF + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + CH3 => CH2CF + H""", -) - -entry( - index = 172, - label = "CF + C2H3 => C2HF + CH2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + C2H3 => C2HF + CH2""", -) - -entry( - index = 173, - label = "CF + CH2 => C2HF + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + CH2 => C2HF + H""", -) - -entry( - index = 174, - label = "CF + CH2(S) => C2HF + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + CH2(S) => C2HF + H""", -) - -entry( - index = 175, - label = "CF + CH4 => CH2CHF + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + CH4 => CH2CHF + H""", -) - -entry( - index = 176, - label = "CF + C2H4 => C2H2 + CH2F", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + C2H4 => C2H2 + CH2F""", -) - -entry( - index = 177, - label = "CH + HF <=> CF + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + HF <=> CF + H2""", -) - -entry( - index = 178, - label = "CF3O + CO <=> CO2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", -) - -entry( - index = 179, - label = "CF2O + H2O => CO2 + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2O + H2O => CO2 + HF + HF""", -) - -entry( - index = 180, - label = "CF2O + OH => CO2 + F + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2O + OH => CO2 + F + HF""", -) - -entry( - index = 181, - label = "CFO + H <=> CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + H <=> CO + HF""", -) - -entry( - index = 182, - label = "CFO + O <=> CO2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + O <=> CO2 + F""", -) - -entry( - index = 183, - label = "CFO + OH <=> CO2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + OH <=> CO2 + HF""", -) - -entry( - index = 184, - label = "CFO + HO2 => CO2 + F + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + HO2 => CO2 + F + OH""", -) - -entry( - index = 185, - label = "CFO + CH3 <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + CH3 <=> CH2CO + HF""", -) - -entry( - index = 186, - label = "CFO + CH2F <=> CHFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + CH2F <=> CHFCO + HF""", -) - -entry( - index = 187, - label = "CFO + CFO <=> CO + CF2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + CFO <=> CO + CF2O""", -) - -entry( - index = 188, - label = "CFO + CHF2 <=> CF2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + CHF2 <=> CF2CO + HF""", -) - -entry( - index = 189, - label = "CFO + CF2 <=> CF3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + CF2 <=> CF3 + CO""", -) - -entry( - index = 190, - label = "CH3-CHF + H <=> C2H4 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + H <=> C2H4 + HF""", -) - -entry( - index = 191, - label = "CHF2-CH2 + H <=> CH2CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH2CHF + HF""", -) - -entry( - index = 192, - label = "CH3-CF2 + H <=> CH2CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + H <=> CH2CHF + HF""", -) - -entry( - index = 193, - label = "CHF2-CHF + H <=> CH2CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + H <=> CH2CF2 + HF""", -) - -entry( - index = 194, - label = "CH2F-CF2 + H <=> CHFCHF[Z] + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CHFCHF[Z] + HF""", -) - -entry( - index = 195, - label = "CF3-CH2 + H <=> CH2CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + H <=> CH2CF2 + HF""", -) - -entry( - index = 196, - label = "CHF2-CF2 + H <=> CHFCF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + H <=> CHFCF2 + HF""", -) - -entry( - index = 197, - label = "CH2F-CH2 + H <=> CH3 + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + H <=> CH3 + CH2F""", -) - -entry( - index = 198, - label = "CH3-CHF + H <=> CH3 + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + H <=> CH3 + CH2F""", -) - -entry( - index = 199, - label = "CH2F-CHF + H <=> CH2F + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + H <=> CH2F + CH2F""", -) - -entry( - index = 200, - label = "CHF2-CH2 + H <=> CH3 + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", -) - -entry( - index = 201, - label = "CH3-CF2 + H <=> CH3 + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", -) - -entry( - index = 202, - label = "CHF2-CHF + H <=> CH2F + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + H <=> CH2F + CHF2""", -) - -entry( - index = 203, - label = "CH2F-CF2 + H <=> CH2F + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CH2F + CHF2""", -) - -entry( - index = 204, - label = "CF3-CH2 + H <=> CH3 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + H <=> CH3 + CF3""", -) - -entry( - index = 205, - label = "CF3-CHF + H <=> CF3 + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", -) - -entry( - index = 206, - label = "CHF2-CF2 + H <=> CHF2 + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + H <=> CHF2 + CHF2""", -) - -entry( - index = 207, - label = "CF3-CF2 + H <=> CHF2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + H <=> CHF2 + CF3""", -) - -entry( - index = 208, - label = "CH3 + CH2F <=> C2H4 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CH2F <=> C2H4 + HF""", -) - -entry( - index = 209, - label = "CH2F + CH2F <=> CH2CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CH2F <=> CH2CHF + HF""", -) - -entry( - index = 210, - label = "CH3 + CHF2 <=> CH2CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CHF2 <=> CH2CHF + HF""", -) - -entry( - index = 211, - label = "CH2F + CHF2 <=> CHFCHF[Z] + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CHF2 <=> CHFCHF[Z] + HF""", -) - -entry( - index = 212, - label = "CH2F + CHF2 <=> CH2CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CHF2 <=> CH2CF2 + HF""", -) - -entry( - index = 213, - label = "CH3 + CF3 <=> CH2CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CF3 <=> CH2CF2 + HF""", -) - -entry( - index = 214, - label = "CHF2 + CHF2 <=> CHFCF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CHF2 <=> CHFCF2 + HF""", -) - -entry( - index = 215, - label = "CHF2 + CF3 <=> CF2CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CF3 <=> CF2CF2 + HF""", -) - -entry( - index = 216, - label = "C2H5 + CH2F <=> C3H6 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H5 + CH2F <=> C3H6 + HF""", -) - -entry( - index = 217, - label = "CHF2 + CH3 <=> CH4 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CH3 <=> CH4 + CF2""", -) - -entry( - index = 218, - label = "CH2F-CH2 + H <=> CH3-CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + H <=> CH3-CHF + H""", -) - -entry( - index = 219, - label = "CHF2-CH2 + H <=> CH3-CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", -) - -entry( - index = 220, - label = "CH2F-CF2 + H <=> CHF2-CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CHF2-CHF + H""", -) - -entry( - index = 221, - label = "CH3F + CH2(S) <=> C2H4 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + CH2(S) <=> C2H4 + HF""", -) - -entry( - index = 222, - label = "CH2F2 + CH2(S) <=> CH2CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + CH2(S) <=> CH2CHF + HF""", -) - -entry( - index = 223, - label = "CHF3 + CH2(S) <=> CH2CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF3 + CH2(S) <=> CH2CF2 + HF""", -) - -entry( - index = 224, - label = "CF4 + CH2(S) <=> CHFCF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF4 + CH2(S) <=> CHFCF2 + HF""", -) - -entry( - index = 225, - label = "CH4 + CHF <=> C2H4 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH4 + CHF <=> C2H4 + HF""", -) - -entry( - index = 226, - label = "CH3F + CHF <=> CH2CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + CHF <=> CH2CHF + HF""", -) - -entry( - index = 227, - label = "CH2F2 + CHF <=> CH2CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + CHF <=> CH2CF2 + HF""", -) - -entry( - index = 228, - label = "CH2F2 + CHF <=> CHFCHF[Z] + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + CHF <=> CHFCHF[Z] + HF""", -) - -entry( - index = 229, - label = "CHF3 + CHF <=> CHFCF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF3 + CHF <=> CHFCF2 + HF""", -) - -entry( - index = 230, - label = "CF4 + CHF <=> CF2CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF4 + CHF <=> CF2CF2 + HF""", -) - -entry( - index = 231, - label = "CH4 + CF2 <=> CH2CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH4 + CF2 <=> CH2CHF + HF""", -) - -entry( - index = 232, - label = "CH3F + CF2 <=> CH2CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + CF2 <=> CH2CF2 + HF""", -) - -entry( - index = 233, - label = "CH3F + CF2 <=> CHFCHF[Z] + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + CF2 <=> CHFCHF[Z] + HF""", -) - -entry( - index = 234, - label = "CH2F2 + CF2 <=> CHFCF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + CF2 <=> CHFCF2 + HF""", -) - -entry( - index = 235, - label = "CHF3 + CF2 <=> CF2CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF3 + CF2 <=> CF2CF2 + HF""", -) - -entry( - index = 236, - label = "CH3 + CH2F <=> CH4 + CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CH2F <=> CH4 + CHF""", -) - -entry( - index = 237, - label = "CH2F + CH2F <=> CH3F + CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CH2F <=> CH3F + CHF""", -) - -entry( - index = 238, - label = "CHF2 + CH2F <=> CH2F2 + CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CH2F <=> CH2F2 + CHF""", -) - -entry( - index = 239, - label = "CF3 + CH2F <=> CHF3 + CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + CH2F <=> CHF3 + CHF""", -) - -entry( - index = 240, - label = "CH2F + CHF2 <=> CH3F + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CHF2 <=> CH3F + CF2""", -) - -entry( - index = 241, - label = "CHF2 + CHF2 <=> CH2F2 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CHF2 <=> CH2F2 + CF2""", -) - -entry( - index = 242, - label = "CF3 + CHF2 <=> CHF3 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + CHF2 <=> CHF3 + CF2""", -) - -entry( - index = 243, - label = "CF3-CF2 <=> CF2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", -) - -entry( - index = 244, - label = "CF3-CH2 + O2 => CF3 + CH2O + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + O2 => CF3 + CH2O + O""", -) - -entry( - index = 245, - label = "CF3-CHF + O2 => CF3 + CHFO + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + O2 => CF3 + CHFO + O""", -) - -entry( - index = 246, - label = "CF3-CF2 + O2 => CF3 + CF2O + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2O + O""", -) - -entry( - index = 247, - label = "CH2F-CH2 + O <=> CH2CO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + O <=> CH2CO + HF + H""", -) - -entry( - index = 248, - label = "CHF2-CH2 + O <=> CHFCO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + O <=> CHFCO + HF + H""", -) - -entry( - index = 249, - label = "CF3-CH2 + O <=> CF2CO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + O <=> CF2CO + HF + H""", -) - -entry( - index = 250, - label = "CH3-CHF + O <=> CH2CO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + O <=> CH2CO + HF + H""", -) - -entry( - index = 251, - label = "CH2F-CHF + O <=> CHFCO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + O <=> CHFCO + HF + H""", -) - -entry( - index = 252, - label = "CHF2-CHF + O <=> CF2CO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + O <=> CF2CO + HF + H""", -) - -entry( - index = 253, - label = "CF3-CHF + O => CF3 + CFO + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + O => CF3 + CFO + H""", -) - -entry( - index = 254, - label = "CH3-CF2 + O <=> CH2CO + HF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + O <=> CH2CO + HF + F""", -) - -entry( - index = 255, - label = "CH2F-CF2 + O <=> CHFCO + HF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + O <=> CHFCO + HF + F""", -) - -entry( - index = 256, - label = "CHF2-CF2 + O <=> CF2CO + HF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + O <=> CF2CO + HF + F""", -) - -entry( - index = 257, - label = "CF3-CF2 + O => CF3 + CFO + F", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + O => CF3 + CFO + F""", -) - -entry( - index = 258, - label = "CH2F-CH2 + O <=> CH2O + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + O <=> CH2O + CH2F""", -) - -entry( - index = 259, - label = "CHF2-CH2 + O <=> CH2O + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", -) - -entry( - index = 260, - label = "CF3-CH2 + O <=> CH2O + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + O <=> CH2O + CF3""", -) - -entry( - index = 261, - label = "CH3-CHF + O <=> CHFO + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + O <=> CHFO + CH3""", -) - -entry( - index = 262, - label = "CH2F-CHF + O <=> CHFO + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + O <=> CHFO + CH2F""", -) - -entry( - index = 263, - label = "CHF2-CHF + O <=> CHFO + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + O <=> CHFO + CHF2""", -) - -entry( - index = 264, - label = "CF3-CHF + O <=> CHFO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + O <=> CHFO + CF3""", -) - -entry( - index = 265, - label = "CH3-CF2 + O <=> CF2O + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + O <=> CF2O + CH3""", -) - -entry( - index = 266, - label = "CH2F-CF2 + O <=> CF2O + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + O <=> CF2O + CH2F""", -) - -entry( - index = 267, - label = "CHF2-CF2 + O <=> CF2O + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + O <=> CF2O + CHF2""", -) - -entry( - index = 268, - label = "CF3-CF2 + O <=> CF2O + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + O <=> CF2O + CF3""", -) - -entry( - index = 269, - label = "CH2F-CH2 + OH => CH2CO + HF + H2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + OH => CH2CO + HF + H2""", -) - -entry( - index = 270, - label = "CHF2-CH2 + OH => CHFCO + HF + H2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + OH => CHFCO + HF + H2""", -) - -entry( - index = 271, - label = "CF3-CH2 + OH => CF2CO + HF + H2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + OH => CF2CO + HF + H2""", -) - -entry( - index = 272, - label = "CH3-CHF + OH => CH2CO + H2 + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + OH => CH2CO + H2 + HF""", -) - -entry( - index = 273, - label = "CH2F-CHF + OH => CH2CO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + OH => CH2CO + HF + HF""", -) - -entry( - index = 274, - label = "CHF2-CHF + OH => CHFCO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + OH => CHFCO + HF + HF""", -) - -entry( - index = 275, - label = "CF3-CHF + OH => CF2CO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + OH => CF2CO + HF + HF""", -) - -entry( - index = 276, - label = "CH3-CF2 + OH => CH2CO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + OH => CH2CO + HF + HF""", -) - -entry( - index = 277, - label = "CH2F-CF2 + OH => CHFCO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + OH => CHFCO + HF + HF""", -) - -entry( - index = 278, - label = "CHF2-CF2 + OH => CF2CO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + OH => CF2CO + HF + HF""", -) - -entry( - index = 279, - label = "CF3-CF2 + OH => CF3 + CFO + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + OH => CF3 + CFO + HF""", -) - -entry( - index = 280, - label = "CH3-CHF + HO2 => CH3 + CHFO + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + HO2 => CH3 + CHFO + OH""", -) - -entry( - index = 281, - label = "CH3-CF2 + HO2 => CH3 + CF2O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + HO2 => CH3 + CF2O + OH""", -) - -entry( - index = 282, - label = "CH2F-CH2 + HO2 => CH2F + CH2O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + HO2 => CH2F + CH2O + OH""", -) - -entry( - index = 283, - label = "CH2F-CHF + HO2 => CH2F + CHFO + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + HO2 => CH2F + CHFO + OH""", -) - -entry( - index = 284, - label = "CH2F-CF2 + HO2 => CH2F + CF2O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + HO2 => CH2F + CF2O + OH""", -) - -entry( - index = 285, - label = "CHF2-CH2 + HO2 => CHF2 + CH2O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + HO2 => CHF2 + CH2O + OH""", -) - -entry( - index = 286, - label = "CHF2-CHF + HO2 => CHF2 + CHFO + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + HO2 => CHF2 + CHFO + OH""", -) - -entry( - index = 287, - label = "CHF2-CF2 + HO2 => CHF2 + CF2O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + HO2 => CHF2 + CF2O + OH""", -) - -entry( - index = 288, - label = "CF3-CH2 + HO2 => CF3 + CH2O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + HO2 => CF3 + CH2O + OH""", -) - -entry( - index = 289, - label = "CF3-CHF + HO2 => CF3 + CHFO + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + HO2 => CF3 + CHFO + OH""", -) - -entry( - index = 290, - label = "CF3-CF2 + HO2 => CF3 + CF2O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + HO2 => CF3 + CF2O + OH""", -) - -entry( - index = 291, - label = "CH2(S) + CHF <=> C2H2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> C2H2 + HF""", -) - -entry( - index = 292, - label = "CH2(S) + CF2 <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CF2 <=> C2HF + HF""", -) - -entry( - index = 293, - label = "CHF + CHF <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + CHF <=> C2HF + HF""", -) - -entry( - index = 294, - label = "CHF + CF2 <=> C2F2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", -) - -entry( - index = 295, - label = "CH2(S) + CHF <=> CH2CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> CH2CHF""", -) - -entry( - index = 296, - label = "CH2(S) + CF2 <=> CH2CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CF2 <=> CH2CF2""", -) - -entry( - index = 297, - label = "CHF + CHF <=> CHFCHF[Z]", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + CHF <=> CHFCHF[Z]""", -) - -entry( - index = 298, - label = "CHF + CF2 <=> CHFCF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + CF2 <=> CHFCF2""", -) - -entry( - index = 299, - label = "CH2(S) + CHF <=> CH2CF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> CH2CF + H""", -) - -entry( - index = 300, - label = "CH2(S) + CHF <=> CHFCH[Z] + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> CHFCH[Z] + H""", -) - -entry( - index = 301, - label = "CH2(S) + CF2 <=> CF2CH + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CF2 <=> CF2CH + H""", -) - -entry( - index = 302, - label = "CHF + CHF <=> CHFCF[Z] + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + CHF <=> CHFCF[Z] + H""", -) - -entry( - index = 303, - label = "CHF + CF2 <=> CF2CF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + CF2 <=> CF2CF + H""", -) - -entry( - index = 304, - label = "CH2CF + H <=> C2H2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF + H <=> C2H2 + HF""", -) - -entry( - index = 305, - label = "CF2CH + H <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CH + H <=> C2HF + HF""", -) - -entry( - index = 306, - label = "CF2CF + H <=> C2F2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF + H <=> C2F2 + HF""", -) - -entry( - index = 307, - label = "C2H4 + F <=> CH2CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H4 + F <=> CH2CHF + H""", -) - -entry( - index = 308, - label = "CH2CHF + F <=> CH2CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + F <=> CH2CF2 + H""", -) - -entry( - index = 309, - label = "CH2CHF + F <=> CHFCHF[Z] + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + F <=> CHFCHF[Z] + H""", -) - -entry( - index = 310, - label = "CHFCHF[Z] + F <=> CHFCF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + F <=> CHFCF2 + H""", -) - -entry( - index = 311, - label = "CHFCF2 + F <=> CF2CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + F <=> CF2CF2 + H""", -) - -entry( - index = 312, - label = "CF2CF2 + F <=> CF3-CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF2 + F <=> CF3-CF2""", -) - -entry( - index = 313, - label = "CH2CHF + O <=> CH2F + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + O <=> CH2F + HCO""", -) - -entry( - index = 314, - label = "CHFCHF[Z] + O <=> CH2F + CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + O <=> CH2F + CFO""", -) - -entry( - index = 315, - label = "CH2CF2 + O <=> CHF2 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF2 + O <=> CHF2 + HCO""", -) - -entry( - index = 316, - label = "CHFCF2 + O <=> CHF2 + CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CHF2 + CFO""", -) - -entry( - index = 317, - label = "CHFCF2 + O <=> CF2 + CHFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CF2 + CHFO""", -) - -entry( - index = 318, - label = "CHFCF2 + O <=> CHF + CF2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CHF + CF2O""", -) - -entry( - index = 319, - label = "CF2CF2 + O <=> CF2 + CF2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF2 + O <=> CF2 + CF2O""", -) - -entry( - index = 320, - label = "CH2CHF + O <=> CH3 + CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + O <=> CH3 + CFO""", -) - -entry( - index = 321, - label = "CHFCF2 + OH <=> CF2O + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + OH <=> CF2O + CH2F""", -) - -entry( - index = 322, - label = "CHFCF2 + OH <=> CHFO + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + OH <=> CHFO + CHF2""", -) - -entry( - index = 323, - label = "CH2CF + O <=> CH2CO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF + O <=> CH2CO + F""", -) - -entry( - index = 324, - label = "CHFCH[Z] + O <=> CHFCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCH[Z] + O <=> CHFCO + H""", -) - -entry( - index = 325, - label = "CHFCF[Z] + O <=> CHFCO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF[Z] + O <=> CHFCO + F""", -) - -entry( - index = 326, - label = "CF2CH + O <=> CF2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CH + O <=> CF2CO + H""", -) - -entry( - index = 327, - label = "CF2CF + O <=> CF2CO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF + O <=> CF2CO + F""", -) - -entry( - index = 328, - label = "CH2CF + OH <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF + OH <=> CH2CO + HF""", -) - -entry( - index = 329, - label = "CHFCH[Z] + OH <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCH[Z] + OH <=> CH2CO + HF""", -) - -entry( - index = 330, - label = "CHFCF[Z] + OH <=> CHFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF[Z] + OH <=> CHFCO + HF""", -) - -entry( - index = 331, - label = "CF2CF + OH <=> CF2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF + OH <=> CF2CO + HF""", -) - -entry( - index = 332, - label = "CH2CF + OH <=> CH3 + CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF + OH <=> CH3 + CFO""", -) - -entry( - index = 333, - label = "CHFCH[Z] + OH <=> CH2F + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCH[Z] + OH <=> CH2F + HCO""", -) - -entry( - index = 334, - label = "CHFCF[Z] + OH <=> CH2F + CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF[Z] + OH <=> CH2F + CFO""", -) - -entry( - index = 335, - label = "CF2CF + OH <=> CHF2 + CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF + OH <=> CHF2 + CFO""", -) - -entry( - index = 336, - label = "C2HF + O <=> CFCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.25e+12,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2HF + O <=> CFCO + H""", -) - -entry( - index = 337, - label = "C2F2 + O <=> CFCO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2F2 + O <=> CFCO + F""", -) - -entry( - index = 338, - label = "C2HF + OH <=> CHFCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2HF + OH <=> CHFCO + H""", -) - -entry( - index = 339, - label = "C2HF + OH <=> CH2F + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2HF + OH <=> CH2F + CO""", -) - -entry( - index = 340, - label = "C2HF + OH <=> HCCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2HF + OH <=> HCCO + HF""", -) - -entry( - index = 341, - label = "C2F2 + OH <=> CF2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2F2 + OH <=> CF2CO + H""", -) - -entry( - index = 342, - label = "C2F2 + OH <=> CFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2F2 + OH <=> CFCO + HF""", -) - -entry( - index = 343, - label = "CH2F + CH2 <=> CH2CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CH2 <=> CH2CHF + H""", -) - -entry( - index = 344, - label = "CH2F + CH2 <=> C2H4 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CH2 <=> C2H4 + F""", -) - -entry( - index = 345, - label = "CHF2 + CH2 <=> CH2CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CH2 <=> CH2CF2 + H""", -) - -entry( - index = 346, - label = "CHF2 + CH2 <=> CH2CHF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CH2 <=> CH2CHF + F""", -) - -entry( - index = 347, - label = "CF3 + CH2 <=> CH2CF2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + CH2 <=> CH2CF2 + F""", -) - -entry( - index = 348, - label = "CH2F + CH2(S) <=> CH2CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CH2(S) <=> CH2CHF + H""", -) - -entry( - index = 349, - label = "CH2F + CH2(S) <=> C2H4 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CH2(S) <=> C2H4 + F""", -) - -entry( - index = 350, - label = "CHF2 + CH2(S) <=> CH2CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CH2(S) <=> CH2CF2 + H""", -) - -entry( - index = 351, - label = "CHF2 + CH2(S) <=> CH2CHF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CH2(S) <=> CH2CHF + F""", -) - -entry( - index = 352, - label = "CF3 + CH2(S) <=> CH2CF2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + CH2(S) <=> CH2CF2 + F""", -) - -entry( - index = 353, - label = "CH3 + CHF <=> CH2CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CHF <=> CH2CHF + H""", -) - -entry( - index = 354, - label = "CH2F + CHF <=> CHFCHF[Z] + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CHF <=> CHFCHF[Z] + H""", -) - -entry( - index = 355, - label = "CH2F + CHF <=> CH2CHF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CHF <=> CH2CHF + F""", -) - -entry( - index = 356, - label = "CHF2 + CHF <=> CHFCF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CHF <=> CHFCF2 + H""", -) - -entry( - index = 357, - label = "CHF2 + CHF <=> CHFCHF[Z] + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CHF <=> CHFCHF[Z] + F""", -) - -entry( - index = 358, - label = "CF3 + CHF <=> CHFCF2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + CHF <=> CHFCF2 + F""", -) - -entry( - index = 359, - label = "CH3 + CF2 <=> CH2CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CF2 <=> CH2CF2 + H""", -) - -entry( - index = 360, - label = "CH2F + CF2 <=> CH2CF2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CF2 <=> CH2CF2 + F""", -) - -entry( - index = 361, - label = "CH2F + CF2 <=> CHFCF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CF2 <=> CHFCF2 + H""", -) - -entry( - index = 362, - label = "CHF2 + CF2 <=> CF2CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CF2 <=> CF2CF2 + H""", -) - -entry( - index = 363, - label = "CHF2 + CF2 <=> CHFCF2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CF2 <=> CHFCF2 + F""", -) - -entry( - index = 364, - label = "CHFCO + H <=> CH2F + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCO + H <=> CH2F + CO""", -) - -entry( - index = 365, - label = "CF2CO + H <=> CHF2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CO + H <=> CHF2 + CO""", -) - -entry( - index = 366, - label = "CHFCO + O <=> CHFO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCO + O <=> CHFO + CO""", -) - -entry( - index = 367, - label = "CF2CO + O <=> CF2O + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CO + O <=> CF2O + CO""", -) - -entry( - index = 368, - label = "CFCO + H <=> CHF + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCO + H <=> CHF + CO""", -) - -entry( - index = 369, - label = "CFCO + O <=> CFO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCO + O <=> CFO + CO""", -) - -entry( - index = 370, - label = "HCCO + F <=> CHF + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCCO + F <=> CHF + CO""", -) - -entry( - index = 371, - label = "CFCO + F <=> CF2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCO + F <=> CF2 + CO""", -) - -entry( - index = 372, - label = "CF3-CF2 + F <=> CF3 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", -) - -entry( - index = 373, - label = "CF2CF2 + F <=> CF3 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF2 + F <=> CF3 + CF2""", -) - -entry( - index = 374, - label = "CHFCF[Z] + F <=> CHF + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF[Z] + F <=> CHF + CF2""", -) - -entry( - index = 375, - label = "CF2CF + F <=> CF2 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF + F <=> CF2 + CF2""", -) - -entry( - index = 376, - label = "CF3CO + F <=> CF3 + CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CO + F <=> CF3 + CFO""", -) - -entry( - index = 377, - label = "CF3CO + F <=> CF4 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CO + F <=> CF4 + CO""", -) - -entry( - index = 378, - label = "CF2 + F2 <=> CF3 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + F2 <=> CF3 + F""", -) - -entry( - index = 379, - label = "H2 + F2 <=> HF + F + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H2 + F2 <=> HF + F + H""", -) - -entry( - index = 380, - label = "F2 + CO <=> CFO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is F2 + CO <=> CFO + F""", -) - -entry( - index = 381, - label = "C + F2 <=> CF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C + F2 <=> CF + F""", -) - -entry( - index = 382, - label = "C2H4 + F2 <=> CH2F-CH2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H4 + F2 <=> CH2F-CH2 + F""", -) - -entry( - index = 383, - label = "CH4 + F2 <=> CH3 + HF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH4 + F2 <=> CH3 + HF + F""", -) - -entry( - index = 384, - label = "OH + F2 <=> HF + F + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + F2 <=> HF + F + O""", -) - -entry( - index = 385, - label = "CF3CHCH2 + OH <=> CF3COCH3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + OH <=> CF3COCH3 + H""", -) - -entry( - index = 386, - label = "CF3CHCH2 + H <=> C2H4 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6070,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + H <=> C2H4 + CF3""", -) - -entry( - index = 387, - label = "CF3CHCH2 + O <=> CH3CO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + O <=> CH3CO + CF3""", -) - -entry( - index = 388, - label = "CF3CHCH2 + OH <=> CH3CHO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + OH <=> CH3CHO + CF3""", -) - -entry( - index = 389, - label = "CF3CHCH2 + CH3 <=> C3H6 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + CH3 <=> C3H6 + CF3""", -) - -entry( - index = 390, - label = "CF3CHCH2 + F <=> CF4 + C2H3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + F <=> CF4 + C2H3""", -) - -entry( - index = 391, - label = "CF3CHCH2 + F <=> CF3 + CH2CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + F <=> CF3 + CH2CHF""", -) - -entry( - index = 392, - label = "CF3CHCH2 + CF2 <=> CH2CF2 + CHFCF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + CF2 <=> CH2CF2 + CHFCF2""", -) - -entry( - index = 393, - label = "CF3CHCH2 + CF3 <=> CF3-CF3 + C2H3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + CF3 <=> CF3-CF3 + C2H3""", -) - -entry( - index = 394, - label = "CF3CHCH2 <=> CF3CCH + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(63000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 <=> CF3CCH + H2""", -) - -entry( - index = 395, - label = "CF3CHCH2 <=> CHF3 + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+15,'s^-1'), n=0, Ea=(68100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 <=> CHF3 + C2H2""", -) - -entry( - index = 396, - label = "CF3CHCH2 <=> CF2 + CH2CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(77000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 <=> CF2 + CH2CHF""", -) - -entry( - index = 397, - label = "CF3CCH2 <=> C2H2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 <=> C2H2 + CF3""", -) - -entry( - index = 398, - label = "CF3CCH2 + H <=> C2H3 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + H <=> C2H3 + CF3""", -) - -entry( - index = 399, - label = "CF3CCH2 + O <=> CH2CO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + O <=> CH2CO + CF3""", -) - -entry( - index = 400, - label = "CF3CCH2 + OH <=> CH2CO + CF3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + OH <=> CH2CO + CF3 + H""", -) - -entry( - index = 401, - label = "CF3CCH2 + CH3 <=> CH3CCH2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + CH3 <=> CH3CCH2 + CF3""", -) - -entry( - index = 402, - label = "CF3CCH2 + CF2 <=> CHF2 + CF3CCH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + CF2 <=> CHF2 + CF3CCH""", -) - -entry( - index = 403, - label = "CF3CCH + H <=> C2H2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + H <=> C2H2 + CF3""", -) - -entry( - index = 404, - label = "CF3CCH + O <=> HCCO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + O <=> HCCO + CF3""", -) - -entry( - index = 405, - label = "CF3CCH + OH <=> CH2CO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + OH <=> CH2CO + CF3""", -) - -entry( - index = 406, - label = "CH3CO + CF3 <=> CO + CH3 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3CO + CF3 <=> CO + CH3 + CF3""", -) - -entry( - index = 407, - label = "CF3COCH3 + CF3 <=> CH2CO + CHF3 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(21500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3COCH3 + CF3 <=> CH2CO + CHF3 + CF3""", -) - -entry( - index = 408, - label = "CF3COCH3 + H <=> CH2CO + H2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3COCH3 + H <=> CH2CO + H2 + CF3""", -) - -entry( - index = 409, - label = "CF3COCH3 + OH <=> CH2CO + H2O + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3COCH3 + OH <=> CH2CO + H2O + CF3""", -) - -entry( - index = 410, - label = "CF3COCH3 + F <=> HF + CH2CO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3COCH3 + F <=> HF + CH2CO + CF3""", -) - -entry( - index = 411, - label = "CF3CCH + F <=> CF3 + C2HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(12500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + F <=> CF3 + C2HF""", -) - -entry( - index = 412, - label = "CF3CCH + CF2 <=> CF2CF2 + C2HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + CF2 <=> CF2CF2 + C2HF""", -) - -entry( - index = 413, - label = "CF3CCH + CF3 <=> CF2CF2 + CF2CH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(29000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + CF3 <=> CF2CF2 + CF2CH""", -) - -entry( - index = 414, - label = "CF3CCH + O <=> CO + CHFCF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + O <=> CO + CHFCF2""", -) - -entry( - index = 415, - label = "CHFCCF3 <=> CF3 + C2HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 <=> CF3 + C2HF""", -) - -entry( - index = 416, - label = "CHFCHCF3 <=> HF + CF3CCH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+51,'s^-1'), n=-10.897, Ea=(102870,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 <=> HF + CF3CCH""", -) - -entry( - index = 417, - label = "CHFCHCF3 + H <=> CF3 + CH2CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + H <=> CF3 + CH2CHF""", -) - -entry( - index = 418, - label = "CHFCHCF3 + O <=> CFO + CF3-CH2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O <=> CFO + CF3-CH2""", -) - -entry( - index = 419, - label = "CHFCHCF3 + O <=> CF3 + CH2F + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O <=> CF3 + CH2F + CO""", -) - -entry( - index = 420, - label = "CHFCHCF3 + OH <=> CHFO + CF3-CH2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.75e+11,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + OH <=> CHFO + CF3-CH2""", -) - -entry( - index = 421, - label = "CHFCHCF3 + F <=> CF3 + CH2CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + F <=> CF3 + CH2CF2""", -) - -entry( - index = 422, - label = "CHFCHCF3 + F <=> CF3 + CHFCHF[Z]", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + F <=> CF3 + CHFCHF[Z]""", -) - -entry( - index = 423, - label = "CHFCCF3 + H <=> CF3 + CHFCH[Z]", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + H <=> CF3 + CHFCH[Z]""", -) - -entry( - index = 424, - label = "CFCHCF3 + H <=> CF3 + CH2CF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + H <=> CF3 + CH2CF""", -) - -entry( - index = 425, - label = "CFCHCF3 + H <=> HF + CF3CCH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + H <=> HF + CF3CCH""", -) - -entry( - index = 426, - label = "CHFCCF3 + OH <=> CF3 + CH2CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + OH <=> CF3 + CH2CFO""", -) - -entry( - index = 427, - label = "CFCHCF3 + OH <=> CF3 + CH2CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + OH <=> CF3 + CH2CFO""", -) - -entry( - index = 428, - label = "CHFCCF3 + CF2 <=> CHF2 + CFCCF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + CF2 <=> CHF2 + CFCCF3""", -) - -entry( - index = 429, - label = "CFCHCF3 + CF2 <=> CHF2 + CFCCF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + CF2 <=> CHF2 + CFCCF3""", -) - -entry( - index = 430, - label = "CHFCCF3 + F <=> CF3 + CHFCF[Z]", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + F <=> CF3 + CHFCF[Z]""", -) - -entry( - index = 431, - label = "CFCHCF3 + F <=> CF3 + CHFCF[Z]", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + F <=> CF3 + CHFCF[Z]""", -) - -entry( - index = 432, - label = "CH2CFO + H <=> CH3 + CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFO + H <=> CH3 + CFO""", -) - -entry( - index = 433, - label = "CH2CFO + F <=> CH2F + CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFO + F <=> CH2F + CFO""", -) - -entry( - index = 434, - label = "CH2CFO + CF3 <=> CF3-CH2 + CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFO + CF3 <=> CF3-CH2 + CFO""", -) - -entry( - index = 435, - label = "CH2CFCF3 <=> CF3CCH + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+44,'s^-1'), n=-8.492, Ea=(99304,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 <=> CF3CCH + HF""", -) - -entry( - index = 436, - label = "CH2CFCF3 + H <=> CH2CHF + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + H <=> CH2CHF + CF3""", -) - -entry( - index = 437, - label = "CH2CFCF3 + OH <=> CH3 + CF3COF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+11,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + OH <=> CH3 + CF3COF""", -) - -entry( - index = 438, - label = "CH2CFCF3 + O <=> CF3-CHF + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + O <=> CF3-CHF + HCO""", -) - -entry( - index = 439, - label = "CH2CFCF3 + O <=> CH2F + CO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + O <=> CH2F + CO + CF3""", -) - -entry( - index = 440, - label = "CH2CFCF3 + F <=> CH2CF2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + F <=> CH2CF2 + CF3""", -) - -entry( - index = 441, - label = "CH2CFCF3 + F <=> CHFCHF[Z] + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + F <=> CHFCHF[Z] + CF3""", -) - -entry( - index = 442, - label = "CH-CFCF3 <=> CF3CCH + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(57000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 <=> CF3CCH + F""", -) - -entry( - index = 443, - label = "CH-CFCF3 + O2 <=> HO2 + CFCCF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + O2 <=> HO2 + CFCCF3""", -) - -entry( - index = 444, - label = "CH-CFCF3 + H <=> CF3 + CH2CF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + H <=> CF3 + CH2CF""", -) - -entry( - index = 445, - label = "CH-CFCF3 + H <=> H2 + CFCCF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + H <=> H2 + CFCCF3""", -) - -entry( - index = 446, - label = "CH-CFCF3 + OH <=> CF3 + CH2CFO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + OH <=> CF3 + CH2CFO""", -) - -entry( - index = 447, - label = "CH-CFCF3 + OH <=> H2O + CFCCF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + OH <=> H2O + CFCCF3""", -) - -entry( - index = 448, - label = "CH-CFCF3 + CH3 <=> CH4 + CFCCF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + CH3 <=> CH4 + CFCCF3""", -) - -entry( - index = 449, - label = "CH-CFCF3 + CF3 <=> CHF3 + CFCCF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + CF3 <=> CHF3 + CFCCF3""", -) - -entry( - index = 450, - label = "CH-CFCF3 + CF2 <=> CHF2 + CFCCF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + CF2 <=> CHF2 + CFCCF3""", -) - -entry( - index = 451, - label = "CH-CFCF3 + F <=> HF + CFCCF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + F <=> HF + CFCCF3""", -) - -entry( - index = 452, - label = "CH-CFCF3 + F <=> CF3 + CHFCF[Z]", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + F <=> CF3 + CHFCF[Z]""", -) - -entry( - index = 453, - label = "CFCCF3 + H <=> CF3 + C2HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCCF3 + H <=> CF3 + C2HF""", -) - -entry( - index = 454, - label = "CFCCF3 + O <=> CF3 + CFCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCCF3 + O <=> CF3 + CFCO""", -) - -entry( - index = 455, - label = "CFCCF3 + OH <=> CF3 + CHFCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCCF3 + OH <=> CF3 + CHFCO""", -) - -entry( - index = 456, - label = "CFCCF3 + F <=> CF3 + C2F2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCCF3 + F <=> CF3 + C2F2""", -) - -entry( - index = 457, - label = "CFCCF3 <=> CF2 + C2F2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+15,'s^-1'), n=0, Ea=(89000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCCF3 <=> CF2 + C2F2""", -) - -entry( - index = 458, - label = "CH2CF + CF3 <=> CF3CCH + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.18e+13,'cm^3/(mol*s)'), n=0, Ea=(5880,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF + CF3 <=> CF3CCH + HF""", -) - -entry( - index = 459, - label = "CF3-CF3 + F <=> CF3 + CF4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF3 + F <=> CF3 + CF4""", -) - -entry( - index = 460, - label = "O + O <=> O2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.6, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 15.4, 'CF': 6.0, '[H][H]': 2.4, 'FCF': 6.0, '[C-]#[O+]': 1.75, '[Ar]': 0.83}), - shortDesc = u"""The chemkin file reaction is O + O <=> O2""", -) - -entry( - index = 461, - label = "O + H <=> OH", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is O + H <=> OH""", -) - -entry( - index = 462, - label = "O + CO <=> CO2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(2385,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.02e+14,'cm^6/(mol^2*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.5, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, '[O][O]': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.5}), - shortDesc = u"""The chemkin file reaction is O + CO <=> CO2""", -) - -entry( - index = 463, - label = "H + O2 <=> HO2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.8e+18,'cm^6/(mol^2*s)'), n=-0.86, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'N#N': 0.0, 'O=C=O': 1.5, 'F': 2.0, 'CC': 1.5, 'CF': 6.0, 'O': 0.0, '[O][O]': 0.0, 'FCF': 6.0, '[C-]#[O+]': 0.75, '[Ar]': 0.0}), - shortDesc = u"""The chemkin file reaction is H + O2 <=> HO2""", -) - -entry( - index = 464, - label = "H + H <=> H2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 0.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 0.0, 'CF': 6.0, '[H][H]': 0.0, 'FCF': 6.0, '[Ar]': 0.63}), - shortDesc = u"""The chemkin file reaction is H + H <=> H2""", -) - -entry( - index = 465, - label = "H + OH <=> H2O", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.2e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'CC': 3.0, 'C': 2.0, '[H][H]': 0.73, 'O': 3.65, '[Ar]': 0.38}), - shortDesc = u"""The chemkin file reaction is H + OH <=> H2O""", -) - -entry( - index = 466, - label = "H + CH2 <=> CH3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.04e+26,'cm^6/(mol^2*s)'), n=-2.76, Ea=(1600,'cal/mol'), T0=(1,'K')), alpha=0.562, T3=(91,'K'), T1=(5836,'K'), T2=(8552,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + CH2 <=> CH3""", -) - -entry( - index = 467, - label = "H + CH3 <=> CH4", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.39e+16,'cm^3/(mol*s)'), n=-0.534, Ea=(536,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.62e+33,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + CH3 <=> CH4""", -) - -entry( - index = 468, - label = "H + HCO <=> CH2O", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.47e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + HCO <=> CH2O""", -) - -entry( - index = 469, - label = "H + CH2O <=> CH2OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is H + CH2O <=> CH2OH""", -) - -entry( - index = 470, - label = "H + CH2O <=> CH3O", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is H + CH2O <=> CH3O""", -) - -entry( - index = 471, - label = "H + CH2OH <=> CH3OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.055e+12,'cm^3/(mol*s)'), n=0.5, Ea=(86,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.36e+31,'cm^6/(mol^2*s)'), n=-4.65, Ea=(5080,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(100,'K'), T1=(90000,'K'), T2=(10000,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is H + CH2OH <=> CH3OH""", -) - -entry( - index = 472, - label = "H + CH3O <=> CH3OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.43e+12,'cm^3/(mol*s)'), n=0.515, Ea=(50,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.66e+41,'cm^6/(mol^2*s)'), n=-7.44, Ea=(14080,'cal/mol'), T0=(1,'K')), alpha=0.7, T3=(100,'K'), T1=(90000,'K'), T2=(10000,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is H + CH3O <=> CH3OH""", -) - -entry( - index = 473, - label = "H + C2H <=> C2H2", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + C2H <=> C2H2""", -) - -entry( - index = 474, - label = "H + C2H2 <=> C2H3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+40,'cm^6/(mol^2*s)'), n=-7.27, Ea=(7220,'cal/mol'), T0=(1,'K')), alpha=0.7507, T3=(98.5,'K'), T1=(1302,'K'), T2=(4167,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + C2H2 <=> C2H3""", -) - -entry( - index = 475, - label = "H + C2H3 <=> C2H4", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + C2H3 <=> C2H4""", -) - -entry( - index = 476, - label = "H + C2H4 <=> C2H5", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(1820,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+41,'cm^6/(mol^2*s)'), n=-7.62, Ea=(6970,'cal/mol'), T0=(1,'K')), alpha=0.9753, T3=(210,'K'), T1=(984,'K'), T2=(4374,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + C2H4 <=> C2H5""", -) - -entry( - index = 477, - label = "H + C2H5 <=> C2H6", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + C2H5 <=> C2H6""", -) - -entry( - index = 478, - label = "H2 + CO <=> CH2O", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H2 + CO <=> CH2O""", -) - -entry( - index = 479, - label = "OH + OH <=> H2O2", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(7.4e+13,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.3e+18,'cm^6/(mol^2*s)'), n=-0.9, Ea=(-1700,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is OH + OH <=> H2O2""", -) - -entry( - index = 480, - label = "OH + HO2 <=> O2 + H2O", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(17330,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is OH + HO2 <=> O2 + H2O""", -) - -entry( - index = 481, - label = "OH + H2O2 <=> HO2 + H2O", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+18,'cm^3/(mol*s)'), n=0, Ea=(29410,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is OH + H2O2 <=> HO2 + H2O""", -) - -entry( - index = 482, - label = "OH + CH3 <=> CH3OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.79e+18,'cm^3/(mol*s)'), n=-1.43, Ea=(1330,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+36,'cm^6/(mol^2*s)'), n=-5.92, Ea=(3140,'cal/mol'), T0=(1,'K')), alpha=0.412, T3=(195,'K'), T1=(5900,'K'), T2=(6394,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is OH + CH3 <=> CH3OH""", -) - -entry( - index = 483, - label = "HO2 + HO2 <=> O2 + H2O2", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", -) - -entry( - index = 484, - label = "CH + CO <=> HCCO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CH + CO <=> HCCO""", -) - -entry( - index = 485, - label = "CH2 + CO <=> CH2CO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CH2 + CO <=> CH2CO""", -) - -entry( - index = 486, - label = "CH2(S) + H2O <=> CH3OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.82e+17,'cm^3/(mol*s)'), n=-1.16, Ea=(1145,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.88e+38,'cm^6/(mol^2*s)'), n=-6.36, Ea=(5040,'cal/mol'), T0=(1,'K')), alpha=0.6027, T3=(208,'K'), T1=(3922,'K'), T2=(10180,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CH2(S) + H2O <=> CH3OH""", -) - -entry( - index = 487, - label = "CH3 + CH3 <=> C2H6", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.77e+16,'cm^3/(mol*s)'), n=-1.18, Ea=(654,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.4e+41,'cm^6/(mol^2*s)'), n=-7.03, Ea=(2762,'cal/mol'), T0=(1,'K')), alpha=0.619, T3=(73.2,'K'), T1=(1180,'K'), T2=(9999,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CH3 + CH3 <=> C2H6""", -) - -entry( - index = 488, - label = "HCO <=> H + CO", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.87e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 0.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is HCO <=> H + CO""", -) - -entry( - index = 489, - label = "C2H4 <=> H2 + C2H2", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+12,'s^-1'), n=0.44, Ea=(86770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+51,'cm^3/(mol*s)'), n=-9.3, Ea=(97800,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is C2H4 <=> H2 + C2H2""", -) - -entry( - index = 490, - label = "CH + H2 <=> CH3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.97e+12,'cm^3/(mol*s)'), n=0.43, Ea=(-370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.82e+25,'cm^6/(mol^2*s)'), n=-2.8, Ea=(590,'cal/mol'), T0=(1,'K')), alpha=0.578, T3=(122,'K'), T1=(2535,'K'), T2=(9365,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CH + H2 <=> CH3""", -) - -entry( - index = 491, - label = "H + CH2CO <=> CH2CHO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.865e+11,'cm^3/(mol*s)'), n=0.422, Ea=(-1755,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.012e+42,'cm^6/(mol^2*s)'), n=-7.63, Ea=(3854,'cal/mol'), T0=(1,'K')), alpha=0.465, T3=(201,'K'), T1=(1773,'K'), T2=(5333,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + CH2CO <=> CH2CHO""", -) - -entry( - index = 492, - label = "CH3 + C2H5 <=> C3H8", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.43e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.71e+74,'cm^6/(mol^2*s)'), n=-16.82, Ea=(13065,'cal/mol'), T0=(1,'K')), alpha=0.1527, T3=(291,'K'), T1=(2742,'K'), T2=(7748,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CH3 + C2H5 <=> C3H8""", -) - -entry( - index = 493, - label = "CH3 + C2H4 <=> C3H7", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.55e+06,'cm^3/(mol*s)'), n=1.6, Ea=(5700,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+63,'cm^6/(mol^2*s)'), n=-14.6, Ea=(18170,'cal/mol'), T0=(1,'K')), alpha=0.1894, T3=(277,'K'), T1=(8748,'K'), T2=(7891,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CH3 + C2H4 <=> C3H7""", -) - -entry( - index = 494, - label = "H + C3H7 <=> C3H8", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.613e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.42e+61,'cm^6/(mol^2*s)'), n=-13.545, Ea=(11357,'cal/mol'), T0=(1,'K')), alpha=0.315, T3=(369,'K'), T1=(3285,'K'), T2=(6667,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + C3H7 <=> C3H8""", -) - -entry( - index = 495, - label = "H + F <=> HF", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.7e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is H + F <=> HF""", -) - -entry( - index = 496, - label = "CH3F <=> CH2(S) + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 9.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CH3F <=> CH2(S) + HF""", -) - -entry( - index = 497, - label = "CHF + HF <=> CH2F2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CHF + HF <=> CH2F2""", -) - -entry( - index = 498, - label = "CHF3 <=> CF2 + HF", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.0484e+32,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 9.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CHF3 <=> CF2 + HF""", -) - -entry( - index = 499, - label = "CF4 <=> CF3 + F", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.31e+16,'s^-1'), n=0, Ea=(128940,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CF4 <=> CF3 + F""", -) - -entry( - index = 500, - label = "CF3 <=> CF2 + F", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CF3 <=> CF2 + F""", -) - -entry( - index = 501, - label = "CH2F + O2 <=> CHFO + OH", - degeneracy = 1.0, - duplicate = True, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.33e+10,'cm^3/(mol*s)'), n=0.9, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.1e+25,'cm^6/(mol^2*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1000,'K'), T1=(70,'K'), T2=(1700,'K'), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 9.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CH2F + O2 <=> CHFO + OH""", -) - -entry( - index = 502, - label = "CF3O <=> CF2O + F", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = u"""The chemkin file reaction is CF3O <=> CF2O + F""", -) - -entry( - index = 503, - label = "CF2 <=> CF + F", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CF2 <=> CF + F""", -) - -entry( - index = 504, - label = "CHFO <=> CO + HF", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = u"""The chemkin file reaction is CHFO <=> CO + HF""", -) - -entry( - index = 505, - label = "CF2O + H <=> CFO + HF", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+09,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CF2O + H <=> CFO + HF""", -) - -entry( - index = 506, - label = "CO + F <=> CFO", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 18.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CO + F <=> CFO""", -) - -entry( - index = 507, - label = "CH3-CH2F <=> C2H4 + HF", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.83e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+68,'cm^3/(mol*s)'), n=-14.94, Ea=(75710,'cal/mol'), T0=(1,'K')), alpha=0.652, T3=(10,'K'), T1=(1496,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CH3-CH2F <=> C2H4 + HF""", -) - -entry( - index = 508, - label = "CF3 + CF3 <=> CF3-CF3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", -) - -entry( - index = 509, - label = "CHF2-CF3 + C3H7 <=> CF3-CF2 + C3H8", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 + C3H7 <=> CF3-CF2 + C3H8""", -) - -entry( - index = 510, - label = "CF3-CHF <=> CHFCF2 + F", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CF3-CHF <=> CHFCF2 + F""", -) - -entry( - index = 511, - label = "CH2CHF <=> C2H2 + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.03e+14,'s^-1'), n=0, Ea=(73505,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.49e+16,'cm^3/(mol*s)'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CH2CHF <=> C2H2 + HF""", -) - -entry( - index = 512, - label = "CH2CF2 <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CH2CF2 <=> C2HF + HF""", -) - -entry( - index = 513, - label = "CHFCHF[Z] <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CHFCHF[Z] <=> C2HF + HF""", -) - -entry( - index = 514, - label = "CHFCF2 <=> C2F2 + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CHFCF2 <=> C2F2 + HF""", -) - -entry( - index = 515, - label = "CF2CF2 <=> CF2 + CF2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(68070,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CF2CF2 <=> CF2 + CF2""", -) - -entry( - index = 516, - label = "CH2CHF + H <=> CH2F-CH2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CH2F-CH2""", -) - -entry( - index = 517, - label = "CH2CHF + H <=> CH3-CHF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CH3-CHF""", -) - -entry( - index = 518, - label = "CH2CF2 + H <=> CHF2-CH2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CH2CF2 + H <=> CHF2-CH2""", -) - -entry( - index = 519, - label = "CH2CF2 + H <=> CH3-CF2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CH2CF2 + H <=> CH3-CF2""", -) - -entry( - index = 520, - label = "CHFCHF[Z] + H <=> CH2F-CHF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + H <=> CH2F-CHF""", -) - -entry( - index = 521, - label = "CHFCF2 + H <=> CHF2-CHF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CHFCF2 + H <=> CHF2-CHF""", -) - -entry( - index = 522, - label = "CHFCF2 + H <=> CH2F-CF2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CHFCF2 + H <=> CH2F-CF2""", -) - -entry( - index = 523, - label = "CF2CF2 + H <=> CHF2-CF2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CF2CF2 + H <=> CHF2-CF2""", -) - -entry( - index = 524, - label = "CH2CF + O2 <=> CH2O + CFO", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.12e+25,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CH2CF + O2 <=> CH2O + CFO""", -) - -entry( - index = 525, - label = "CHFCH[Z] + O2 <=> CHFO + HCO", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.12e+25,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CHFCH[Z] + O2 <=> CHFO + HCO""", -) - -entry( - index = 526, - label = "CHFCF[Z] + O2 <=> CHFO + CFO", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CHFCF[Z] + O2 <=> CHFO + CFO""", -) - -entry( - index = 527, - label = "CF2CH + O2 <=> CF2O + HCO", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CF2CH + O2 <=> CF2O + HCO""", -) - -entry( - index = 528, - label = "CF2CF + O2 <=> CF2O + CFO", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CF2CF + O2 <=> CF2O + CFO""", -) - -entry( - index = 529, - label = "C2HF + H <=> CH2CF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), - shortDesc = u"""The chemkin file reaction is C2HF + H <=> CH2CF""", -) - -entry( - index = 530, - label = "C2HF + H <=> CHFCH[Z]", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), - shortDesc = u"""The chemkin file reaction is C2HF + H <=> CHFCH[Z]""", -) - -entry( - index = 531, - label = "C2F2 + H <=> CHFCF[Z]", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), - shortDesc = u"""The chemkin file reaction is C2F2 + H <=> CHFCF[Z]""", -) - -entry( - index = 532, - label = "C2HF + F <=> CF2CH", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), - shortDesc = u"""The chemkin file reaction is C2HF + F <=> CF2CH""", -) - -entry( - index = 533, - label = "C2HF + F <=> CHFCF[Z]", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), - shortDesc = u"""The chemkin file reaction is C2HF + F <=> CHFCF[Z]""", -) - -entry( - index = 534, - label = "CF3CO <=> CF3 + CO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), - shortDesc = u"""The chemkin file reaction is CF3CO <=> CF3 + CO""", -) - -entry( - index = 535, - label = "CF3CHO <=> CF2CO + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CF3CHO <=> CF2CO + HF""", -) - -entry( - index = 536, - label = "CF3CHO <=> CF3 + HCO", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CF3CHO <=> CF3 + HCO""", -) - -entry( - index = 537, - label = "CF3COF <=> CF3 + CFO", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CF3COF <=> CF3 + CFO""", -) - -entry( - index = 538, - label = "F + F <=> F2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = u"""The chemkin file reaction is F + F <=> F2""", -) - -entry( - index = 539, - label = "C3H8 + F <=> C3H7 + HF", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is C3H8 + F <=> C3H7 + HF""", -) - -entry( - index = 540, - label = "C3H8 + CF3 <=> C3H7 + CHF3", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is C3H8 + CF3 <=> C3H7 + CHF3""", -) - -entry( - index = 541, - label = "C3H8 + CF3-CF2 <=> C3H7 + CHF2-CF3", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is C3H8 + CF3-CF2 <=> C3H7 + CHF2-CF3""", -) - -entry( - index = 542, - label = "CH2CFO <=> CH2F + CO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2e+16,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), - shortDesc = u"""The chemkin file reaction is CH2CFO <=> CH2F + CO""", -) - -# entry( -# index = 543, -# label = "CH2CFCF3 => CF3 + CH2CF", -# degeneracy = 1.0, -# reversible = False, -# kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5e+16,'s^-1'), n=0, Ea=(107000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.4e+18,'cm^3/(mol*s)'), n=0, Ea=(108700,'cal/mol'), T0=(1,'K')), efficiencies={'C=C(F)C(F)(F)F': 10.0, 'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), -# shortDesc = u"""The chemkin file reaction is CH2CFCF3 => CF3 + CH2CF""", -# ) - diff --git a/input/kinetics/libraries/YF/seed/dictionary.txt b/input/kinetics/libraries/YF/seed/dictionary.txt deleted file mode 100644 index 9105e888a1..0000000000 --- a/input/kinetics/libraries/YF/seed/dictionary.txt +++ /dev/null @@ -1,1717 +0,0 @@ -H -multiplicity 2 -1 H u1 p0 c0 - -O2 -multiplicity 3 -1 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -O -multiplicity 3 -1 O u2 p2 c0 - -OH -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -H2 -1 H u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} - -H2O -1 O u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -CO2 -1 O u0 p2 c0 {3,D} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,D} {2,D} - -HO2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -H2O2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -CO -1 O u0 p1 c+1 {2,T} -2 C u0 p1 c-1 {1,T} - -HCO -multiplicity 2 -1 O u0 p2 c0 {2,D} -2 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} - -CH2O -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -C -1 C u0 p2 c0 - -CH -multiplicity 2 -1 C u1 p1 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CH2 -multiplicity 3 -1 C u2 p0 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -HCCO -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u1 p0 c0 {3,D} {4,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {2,S} - -CH3 -multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -C2H -multiplicity 2 -1 C u0 p0 c0 {2,T} {3,S} -2 C u1 p0 c0 {1,T} -3 H u0 p0 c0 {1,S} - -CH2CO -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -C2H2 -1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -CH2* -1 C u0 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -N2 -1 N u0 p1 c0 {2,T} -2 N u0 p1 c0 {1,T} - -AR -1 Ar u0 p4 c0 - -CH3OH -1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} - -CH2OH -multiplicity 2 -1 O u0 p2 c0 {2,S} {5,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} - -CH3O -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -CH4 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -C2H3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -C2H4 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -C2H6 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -C2H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C3H3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 C u1 p0 c0 {2,D} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} - -C2O -multiplicity 3 -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 C u2 p0 c0 {2,D} - -H2CC -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p1 c0 {1,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -HCCOH -1 O u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {4,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {1,S} - -C4H2 -1 C u0 p0 c0 {2,S} {3,T} -2 C u0 p0 c0 {1,S} {4,T} -3 C u0 p0 c0 {1,T} {5,S} -4 C u0 p0 c0 {2,T} {6,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} - -nC4H3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,T} -3 C u1 p0 c0 {1,D} {6,S} -4 C u0 p0 c0 {2,T} {7,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} - -iC4H3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 C u1 p0 c0 {1,D} {3,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {7,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} - -pC3H4 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} - -aC3H4 -1 C u0 p0 c0 {3,D} {4,S} {5,S} -2 C u0 p0 c0 {3,D} {6,S} {7,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -CH3CCH2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -aC3H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {4,S} -2 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -C4H4 -1 C u0 p0 c0 {2,D} {3,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} - -C4H6 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -CH2CHO -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u1 p0 c0 {3,S} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -C3H6 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -iC4H5 -multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 C u1 p0 c0 {1,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -nC4H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u1 p0 c0 {2,D} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} - -CH3CHO -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} - -CH3CO -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,D} {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -CH2OCH2 -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CH2OCH -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u1 p0 c0 {1,S} {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -C3H8 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} - -C4H81 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C4H612 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {4,D} {9,S} {10,S} -4 C u0 p0 c0 {2,D} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} - -C5H5 -multiplicity 2 -1 C u1 p0 c0 {2,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {4,S} {8,S} -4 C u0 p0 c0 {3,S} {5,D} {9,S} -5 C u0 p0 c0 {1,S} {4,D} {10,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} - -C6H5 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {8,S} -2 C u0 p0 c0 {1,B} {4,B} {7,S} -3 C u0 p0 c0 {1,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {6,B} {10,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u1 p0 c0 {4,B} {5,B} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -C6H6 -1 C u0 p0 c0 {2,B} {6,B} {7,S} -2 C u0 p0 c0 {1,B} {3,B} {8,S} -3 C u0 p0 c0 {2,B} {4,B} {9,S} -4 C u0 p0 c0 {3,B} {5,B} {10,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {1,B} {5,B} {12,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} - -C6H5CH2 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {9,S} -5 C u0 p0 c0 {4,B} {6,B} {10,S} -6 C u0 p0 c0 {3,B} {5,B} {11,S} -7 C u1 p0 c0 {1,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -C6H5CH3 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} - -CH3CHCH -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u1 p0 c0 {2,D} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} - -cC3H4 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,D} {6,S} -3 C u0 p0 c0 {1,S} {2,D} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} - -C2H3CHO -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 C u0 p0 c0 {1,D} {2,S} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} - -lC5H7 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {7,S} -2 C u0 p0 c0 {1,D} {4,S} {6,S} -3 C u0 p0 c0 {1,S} {5,D} {8,S} -4 C u1 p0 c0 {2,S} {9,S} {10,S} -5 C u0 p0 c0 {3,D} {11,S} {12,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} - -nC3H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} - -iC3H7 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 C u1 p0 c0 {1,S} {2,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} - -CH3CHOCH2 -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -CH3CH2CHO -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,D} {2,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} - -CH3COCH3 -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,D} {2,S} {3,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} - -H2C4O -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,D} {6,S} {7,S} -3 C u0 p0 c0 {2,D} {4,D} -4 C u0 p0 c0 {3,D} {5,D} -5 C u0 p0 c0 {1,D} {4,D} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C6H2 -1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 C u0 p0 c0 {1,S} {5,T} -4 C u0 p0 c0 {2,S} {6,T} -5 C u0 p0 c0 {3,T} {7,S} -6 C u0 p0 c0 {4,T} {8,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {6,S} - -C6H3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,D} {7,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {5,S} -4 C u1 p0 c0 {1,D} {8,S} -5 C u0 p0 c0 {3,S} {6,T} -6 C u0 p0 c0 {5,T} {9,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {6,S} - -l-C6H4 -1 C u0 p0 c0 {2,D} {3,S} {7,S} -2 C u0 p0 c0 {1,D} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {3,T} {5,S} -5 C u0 p0 c0 {4,S} {6,T} -6 C u0 p0 c0 {5,T} {10,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {6,S} - -o-C6H4 -1 C u0 p0 c0 {2,S} {3,D} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,D} {6,S} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {4,S} {6,T} -6 C u0 p0 c0 {3,S} {5,T} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} - -CH2CHCHCHO -multiplicity 2 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,D} {4,S} {6,S} -3 C u0 p0 c0 {2,D} {5,S} {7,S} -4 C u1 p0 c0 {2,S} {8,S} {9,S} -5 C u0 p0 c0 {1,D} {3,S} {10,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} - -C4H5-2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u1 p0 c0 {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {2,S} {3,T} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} - -C5H6 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -CH3CHCHCO -multiplicity 2 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 C u1 p0 c0 {1,D} {4,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} - -C4H6O25 -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 C u0 p0 c0 {2,S} {4,D} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -C2H3CHOCH2 -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {5,D} {9,S} -5 C u0 p0 c0 {4,D} {10,S} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} - -C4H6-2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {2,S} {3,T} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} - -C4H6O23 -1 O u0 p2 c0 {3,S} {5,S} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {10,S} -5 C u0 p0 c0 {1,S} {4,D} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -CH3CHCHCHO -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 C u0 p0 c0 {1,D} {4,S} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -C4H4O -1 O u0 p2 c0 {4,S} {5,S} -2 C u0 p0 c0 {3,S} {4,D} {6,S} -3 C u0 p0 c0 {2,S} {5,D} {7,S} -4 C u0 p0 c0 {1,S} {2,D} {8,S} -5 C u0 p0 c0 {1,S} {3,D} {9,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} - -C4H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 C u1 p0 c0 {1,S} {8,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -iC4H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 C u1 p0 c0 {2,S} {8,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -iC4H8 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -pC4H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u1 p0 c0 {2,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} - -sC4H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u1 p0 c0 {1,S} {3,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} - -C4H82 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {2,S} {3,D} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} - -iC4H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u1 p0 c0 {1,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} - -C4H10 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -iC4H10 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -tC4H9 -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} - -OC6H4CH3 -multiplicity 2 -1 O u1 p2 c0 {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {12,S} -5 C u0 p0 c0 {3,B} {8,B} {15,S} -6 C u0 p0 c0 {4,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {8,B} {14,S} -8 C u0 p0 c0 {1,S} {5,B} {7,B} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} - -C6H5CHO -1 O u0 p2 c0 {8,D} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {7,B} {13,S} -5 C u0 p0 c0 {3,B} {6,B} {10,S} -6 C u0 p0 c0 {5,B} {7,B} {11,S} -7 C u0 p0 c0 {4,B} {6,B} {12,S} -8 C u0 p0 c0 {1,D} {2,S} {14,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {8,S} - -C6H5CH2OH -1 O u0 p2 c0 {2,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {8,B} {15,S} -6 C u0 p0 c0 {4,B} {7,B} {12,S} -7 C u0 p0 c0 {6,B} {8,B} {13,S} -8 C u0 p0 c0 {5,B} {7,B} {14,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {1,S} - -HOC6H4CH3 -1 O u0 p2 c0 {4,S} {16,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {5,B} {6,B} -4 C u0 p0 c0 {1,S} {5,B} {7,B} -5 C u0 p0 c0 {3,B} {4,B} {15,S} -6 C u0 p0 c0 {3,B} {8,B} {12,S} -7 C u0 p0 c0 {4,B} {8,B} {14,S} -8 C u0 p0 c0 {6,B} {7,B} {13,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {1,S} - -C6H5O -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,B} {7,B} -3 C u0 p0 c0 {2,B} {4,B} {8,S} -4 C u0 p0 c0 {3,B} {5,B} {9,S} -5 C u0 p0 c0 {4,B} {6,B} {10,S} -6 C u0 p0 c0 {5,B} {7,B} {11,S} -7 C u0 p0 c0 {2,B} {6,B} {12,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} - -C6H4O2 -1 O u0 p2 c0 {3,D} -2 O u0 p2 c0 {6,D} -3 C u0 p0 c0 {1,D} {4,S} {8,S} -4 C u0 p0 c0 {3,S} {5,D} {9,S} -5 C u0 p0 c0 {4,D} {6,S} {10,S} -6 C u0 p0 c0 {2,D} {5,S} {7,S} -7 C u0 p0 c0 {6,S} {8,D} {11,S} -8 C u0 p0 c0 {3,S} {7,D} {12,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,S} - -C6H5OH -1 O u0 p2 c0 {2,S} {13,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {8,S} -4 C u0 p0 c0 {2,B} {7,B} {12,S} -5 C u0 p0 c0 {3,B} {6,B} {9,S} -6 C u0 p0 c0 {5,B} {7,B} {10,S} -7 C u0 p0 c0 {4,B} {6,B} {11,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {1,S} - -C5H4O -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {6,S} -3 C u0 p0 c0 {2,S} {4,D} {7,S} -4 C u0 p0 c0 {3,D} {5,S} {8,S} -5 C u0 p0 c0 {4,S} {6,D} {9,S} -6 C u0 p0 c0 {2,S} {5,D} {10,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} - -C5H5O(1,3) -multiplicity 2 -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 C u1 p0 c0 {2,S} {6,S} {9,S} -4 C u0 p0 c0 {1,D} {2,S} {5,S} -5 C u0 p0 c0 {4,S} {6,D} {10,S} -6 C u0 p0 c0 {3,S} {5,D} {11,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} - -C5H5O(2,4) -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} -3 C u0 p0 c0 {2,S} {5,D} {8,S} -4 C u0 p0 c0 {2,S} {6,D} {9,S} -5 C u0 p0 c0 {3,D} {6,S} {10,S} -6 C u0 p0 c0 {4,D} {5,S} {11,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} - -C5H4OH -multiplicity 2 -1 O u0 p2 c0 {2,S} {11,S} -2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 C u1 p0 c0 {2,S} {6,S} {7,S} -4 C u0 p0 c0 {2,D} {5,S} {8,S} -5 C u0 p0 c0 {4,S} {6,D} {9,S} -6 C u0 p0 c0 {3,S} {5,D} {10,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {1,S} - -C5H5OH -1 O u0 p2 c0 {2,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} -3 C u0 p0 c0 {2,S} {5,D} {8,S} -4 C u0 p0 c0 {2,S} {6,D} {9,S} -5 C u0 p0 c0 {3,D} {6,S} {10,S} -6 C u0 p0 c0 {4,D} {5,S} {11,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {1,S} - -c-C4H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u1 p0 c0 {1,S} {4,S} {7,S} -3 C u0 p0 c0 {1,S} {4,D} {8,S} -4 C u0 p0 c0 {2,S} {3,D} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} - -C2H5OH -1 O u0 p2 c0 {2,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} - -CH3CH2O -multiplicity 2 -1 O u1 p2 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -CH3CHOH -multiplicity 2 -1 O u0 p2 c0 {3,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} - -HOC2H4O2 -multiplicity 2 -1 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {5,S} {10,S} -3 O u1 p2 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {2,S} - -CF3-CHF -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u1 p0 c0 {4,S} {5,S} {7,S} -7 H u0 p0 c0 {6,S} - -CHF:CF2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {5,D} {6,S} -5 C u0 p0 c0 {2,S} {3,S} {4,D} -6 H u0 p0 c0 {4,S} - -F -multiplicity 2 -1 F u1 p3 c0 - -CH2F -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -HF -1 F u0 p3 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CHF -1 F u0 p3 c0 {2,S} -2 C u0 p1 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} - -CHF3 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 H u0 p0 c0 {4,S} - -CH2F2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} - -CF -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u1 p1 c0 {1,S} - -CF:O -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 C u1 p0 c0 {1,S} {2,D} - -CHF:O -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} - -CHF2 -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 H u0 p0 c0 {3,S} - -CF2:O -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 O u0 p2 c0 {4,D} -4 C u0 p0 c0 {1,S} {2,S} {3,D} - -CF3 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u1 p0 c0 {1,S} {2,S} {3,S} - -CF2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p1 c0 {1,S} {2,S} - -CF2CO -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 O u0 p2 c0 {5,D} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {3,D} {4,D} - -CH3F -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -CF4 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {5,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} - -CHFCO -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {4,D} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u0 p0 c0 {2,D} {3,D} -5 H u0 p0 c0 {3,S} - -CF3O -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 O u1 p2 c0 {5,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} - -CH2:CF -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -C2HF -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,T} {4,S} -3 C u0 p0 c0 {1,S} {2,T} -4 H u0 p0 c0 {2,S} - -CH2:CHF -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,S} {2,D} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -CH3-CHF -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} - -CH3-CF2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CHF2-CHF -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} -5 C u1 p0 c0 {3,S} {4,S} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} - -CH2:CF2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {4,D} {5,S} {6,S} -4 C u0 p0 c0 {1,S} {2,S} {3,D} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} - -CH2F-CF2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u1 p0 c0 {2,S} {3,S} {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} - -CHF:CHF[Z] -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u0 p0 c0 {2,S} {3,D} {6,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} - -CH2F-CH2 -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u1 p0 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CH2F-CHF -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u1 p0 c0 {2,S} {3,S} {7,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} - -CHF2-CH2 -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 C u1 p0 c0 {3,S} {6,S} {7,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} - -CF3-CH2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} - -CHF2-CF2 -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} -6 C u1 p0 c0 {3,S} {4,S} {5,S} -7 H u0 p0 c0 {5,S} - -CF3-CF2 -multiplicity 2 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {7,S} -5 F u0 p3 c0 {7,S} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u1 p0 c0 {4,S} {5,S} {6,S} - -CF2:CF2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {6,D} -6 C u0 p0 c0 {3,S} {4,S} {5,D} - -CF3-CF3 -1 F u0 p3 c0 {7,S} -2 F u0 p3 c0 {7,S} -3 F u0 p3 c0 {7,S} -4 F u0 p3 c0 {8,S} -5 F u0 p3 c0 {8,S} -6 F u0 p3 c0 {8,S} -7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} -8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} - -C2F2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {2,S} {3,T} - -CHF:CH[Z] -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u1 p0 c0 {2,D} {5,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} - -CF2:CH -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u1 p0 c0 {3,D} {5,S} -5 H u0 p0 c0 {4,S} - -CHF:CF[Z] -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u1 p0 c0 {2,S} {3,D} -5 H u0 p0 c0 {3,S} - -CF2:CF -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u1 p0 c0 {3,S} {4,D} - -CFCO -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {4,D} -3 C u1 p0 c0 {1,S} {4,D} -4 C u0 p0 c0 {2,D} {3,D} - -CF3CO -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 O u0 p2 c0 {6,D} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u1 p0 c0 {4,D} {5,S} - -CF3CHO -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 O u0 p2 c0 {6,D} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {4,D} {5,S} {7,S} -7 H u0 p0 c0 {6,S} - -CF3COF -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {7,S} -5 O u0 p2 c0 {7,D} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u0 p0 c0 {4,S} {5,D} {6,S} - -F2 -1 F u0 p3 c0 {2,S} -2 F u0 p3 c0 {1,S} - -CF3CHCH2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 C u0 p0 c0 {4,S} {6,D} {7,S} -6 C u0 p0 c0 {5,D} {8,S} {9,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {6,S} - -CF3COCH3 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 O u0 p2 c0 {7,D} -5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u0 p0 c0 {4,D} {5,S} {6,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} - -CF3CCH2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -5 C u0 p0 c0 {6,D} {7,S} {8,S} -6 C u1 p0 c0 {4,S} {5,D} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} - -CF3CCH -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 C u0 p0 c0 {4,S} {6,T} -6 C u0 p0 c0 {5,T} {7,S} -7 H u0 p0 c0 {6,S} - -CH2CFCF3 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {4,S} {5,S} {7,D} -7 C u0 p0 c0 {6,D} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} - -E-CHCFCF3 -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {4,S} {5,S} {7,D} -7 C u1 p0 c0 {6,D} {8,S} -8 H u0 p0 c0 {7,S} - -CHOCFCF3 -multiplicity 2 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {7,S} -5 O u1 p2 c0 {8,S} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u0 p0 c0 {4,S} {6,S} {8,D} -8 C u0 p0 c0 {5,S} {7,D} {9,S} -9 H u0 p0 c0 {8,S} - -CH3CFCF3 -multiplicity 2 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {7,S} -5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u1 p0 c0 {4,S} {5,S} {6,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} - -CH3COFCF3 -multiplicity 2 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {8,S} -3 F u0 p3 c0 {8,S} -4 F u0 p3 c0 {8,S} -5 O u1 p2 c0 {6,S} -6 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} -8 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -9 H u0 p0 c0 {7,S} -10 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {7,S} - -CH3COF -1 F u0 p3 c0 {4,S} -2 O u0 p2 c0 {4,D} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {1,S} {2,D} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CF3CFCO -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {7,S} -5 O u0 p2 c0 {8,D} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u0 p0 c0 {4,S} {6,S} {8,D} -8 C u0 p0 c0 {5,D} {7,D} - -CF3CF -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p1 c0 {4,S} {5,S} - -CH2COF -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 O u0 p2 c0 {4,D} -3 C u1 p0 c0 {4,S} {5,S} {6,S} -4 C u0 p0 c0 {1,S} {2,D} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} - -CH2OCHFCF3 -multiplicity 2 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {8,S} -3 F u0 p3 c0 {8,S} -4 F u0 p3 c0 {8,S} -5 O u1 p2 c0 {7,S} -6 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -7 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} -8 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {7,S} - -CHOHCHFCF3 -multiplicity 2 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {7,S} -3 F u0 p3 c0 {7,S} -4 F u0 p3 c0 {7,S} -5 O u0 p2 c0 {8,S} {11,S} -6 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -7 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -8 C u1 p0 c0 {5,S} {6,S} {10,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {8,S} -11 H u0 p0 c0 {5,S} - -CHFCHOH -1 F u0 p3 c0 {4,S} -2 O u0 p2 c0 {3,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {5,S} -4 C u0 p0 c0 {1,S} {3,D} {6,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {2,S} - diff --git a/input/kinetics/libraries/YF/seed/reactions.py b/input/kinetics/libraries/YF/seed/reactions.py deleted file mode 100644 index d0b367d27f..0000000000 --- a/input/kinetics/libraries/YF/seed/reactions.py +++ /dev/null @@ -1,6360 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "HFO-1234yf-seed" -shortDesc = "HFO-1234yf seed" -longDesc = """ -Craig D. Needham, Phillip R. Westmoreland, -Combustion and flammability chemistry for the refrigerant HFO-1234yf (2,3,3,3-tetrafluroropropene), -Combustion and Flame, -Volume 184, -2017, -Pages 176-185, -ISSN 0010-2180, -https://doi.org/10.1016/j.combustflame.2017.06.004. -(http://www.sciencedirect.com/science/article/pii/S0010218017302195) -Abstract: A comprehensive chemical mechanism has been developed to describe combustion of the refrigerant HFO-1234yf (2,3,3,3-tetrafluroropropene, YF), revealing the dominant pathways for its stoichiometric combustion with O2. This novel mechanism is a quantum-chemistry-based extension to a previous mechanism developed at NIST for small fluorinated hydrocarbons. The new reactions were proposed by analyzing the YF molecule for potential unimolecular and bimolecular destruction routes, including chemical-activation channels. Kinetic parameters and thermochemistry were calculated using computational quantum chemistry or were developed by analogy to similar reactions or species. The new mechanism was compared favorably to experimental adiabatic-flame-speed data for stoichiometric YF/(35% O2/65% N2) flames at different initial temperatures. Analyses of these predictions revealed the key YF-destruction step at this H-starved condition to be F addition, producing CH2CF2+CF3 via chemically activated (?CH2CF2CF3)*. -Keywords: Hydrofluorocarbon; Flammability; Mechanism; Flame - -Notes: -Changed a few '1.00+123' type expressions into '1.OE+123' -so they are valid scientific notation. -" - -Training reactions removed using kinetics_library_to_training notebook -""" -autoGenerated=False -entry( - index = 0, - label = "H + O2 <=> O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.203e+16,'cm^3/(mol*s)'), n=-0.671, Ea=(17041,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H + O2 <=> O + OH""", -) - -entry( - index = 1, - label = "H + H <=> H2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.78e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 0.0, '[Ar]': 0.63, '[H][H]': 0.0}), - shortDesc = """The chemkin file reaction is H + H <=> H2""", -) - -entry( - index = 2, - label = "H + H + H2 <=> H2 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H + H + H2 <=> H2 + H2""", -) - -entry( - index = 3, - label = "H + H + H2O <=> H2 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.624e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H + H + H2O <=> H2 + H2O""", -) - -entry( - index = 4, - label = "H + H + CO2 <=> H2 + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", -) - -entry( - index = 5, - label = "H + OH <=> H2O", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 6.3, 'O=C=O': 3.6, '[Ar]': 0.38, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is H + OH <=> H2O""", -) - -entry( - index = 6, - label = "O + H <=> OH", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.428e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is O + H <=> OH""", -) - -entry( - index = 7, - label = "O + O <=> O2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 15.4, 'O=C=O': 3.6, '[Ar]': 0.83, '[C-]#[O+]': 1.75, '[H][H]': 2.4}), - shortDesc = """The chemkin file reaction is O + O <=> O2""", -) - -entry( - index = 8, - label = "H + O2 <=> HO2", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.139e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.594e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={'O': 11.89, 'O=C=O': 2.18, '[Ar]': 0.4, '[C-]#[O+]': 1.09, '[O][O]': 0.85}), - shortDesc = """The chemkin file reaction is H + O2 <=> HO2""", -) - -entry( - index = 9, - label = "OH + OH <=> H2O2", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.11e+14,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.01e+17,'cm^6/(mol^2*s)'), n=-0.584, Ea=(-2293,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'O': 6.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is OH + OH <=> H2O2""", -) - -entry( - index = 10, - label = "HO2 + H <=> O + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HO2 + H <=> O + H2O""", -) - -entry( - index = 11, - label = "HO2 + H <=> OH + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.743e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HO2 + H <=> OH + OH""", -) - -entry( - index = 12, - label = "HO2 + HO2 <=> O2 + H2O2", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", -) - -entry( - index = 13, - label = "OH + HO2 <=> H2O + O2", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.41e+18,'cm^3/(mol*s)'), n=-1.76, Ea=(60,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+85,'cm^3/(mol*s)'), n=-22.3, Ea=(26900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.074e+71,'cm^3/(mol*s)'), n=-16.72, Ea=(32900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=2, Ea=(40000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+136,'cm^3/(mol*s)'), n=-40, Ea=(34800,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is OH + HO2 <=> H2O + O2""", -) - -entry( - index = 14, - label = "H2O2 + H <=> OH + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2O2 + H <=> OH + H2O""", -) - -entry( - index = 15, - label = "H2O2 + OH <=> HO2 + H2O", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+41,'cm^3/(mol*s)'), n=-7, Ea=(37600,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is H2O2 + OH <=> HO2 + H2O""", -) - -entry( - index = 16, - label = "CO + O <=> CO2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CO + O <=> CO2""", -) - -entry( - index = 17, - label = "CO + OH <=> CO2 + H", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(58720,'cm^3/(mol*s)'), n=2.053, Ea=(-355.67,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.83,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CO + OH <=> CO2 + H""", -) - -entry( - index = 18, - label = "CO + O2 <=> CO2 + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CO + O2 <=> CO2 + O""", -) - -entry( - index = 19, - label = "CO + HO2 <=> CO2 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17942.6,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CO + HO2 <=> CO2 + OH""", -) - -entry( - index = 20, - label = "HCO + O <=> CO2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCO + O <=> CO2 + H""", -) - -entry( - index = 21, - label = "HCO <=> CO + H", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.74e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 3.6, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is HCO <=> CO + H""", -) - -entry( - index = 22, - label = "HCO + H2O <=> CO + H + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.122e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCO + H2O <=> CO + H + H2O""", -) - -entry( - index = 23, - label = "CO + H2 <=> CH2O", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CO + H2 <=> CH2O""", -) - -entry( - index = 24, - label = "C + OH <=> CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C + OH <=> CO + H""", -) - -entry( - index = 25, - label = "C + O2 <=> CO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C + O2 <=> CO + O""", -) - -entry( - index = 26, - label = "CH + H <=> C + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + H <=> C + H2""", -) - -entry( - index = 27, - label = "CH + O <=> CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + O <=> CO + H""", -) - -entry( - index = 28, - label = "CH + OH <=> HCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + OH <=> HCO + H""", -) - -entry( - index = 29, - label = "CH + H2 <=> CH2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.107e+08,'cm^3/(mol*s)'), n=1.79, Ea=(1670,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + H2 <=> CH2 + H""", -) - -entry( - index = 30, - label = "CH + H2O <=> CH2O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + H2O <=> CH2O + H""", -) - -entry( - index = 31, - label = "CH + O2 <=> HCO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + O2 <=> HCO + O""", -) - -entry( - index = 32, - label = "CH + CO <=> HCCO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH + CO <=> HCCO""", -) - -entry( - index = 33, - label = "CH + CO2 <=> HCO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(690,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + CO2 <=> HCO + CO""", -) - -entry( - index = 34, - label = "HCO + H <=> CH2O", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is HCO + H <=> CH2O""", -) - -entry( - index = 35, - label = "CH2 + H <=> CH3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2 + H <=> CH3""", -) - -entry( - index = 36, - label = "CH2 + O <=> HCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + O <=> HCO + H""", -) - -entry( - index = 37, - label = "CH2 + OH <=> CH2O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + OH <=> CH2O + H""", -) - -entry( - index = 38, - label = "CH2 + OH <=> CH + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + OH <=> CH + H2O""", -) - -entry( - index = 39, - label = "CH2 + O2 <=> HCO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + O2 <=> HCO + OH""", -) - -entry( - index = 40, - label = "CH2 + O2 <=> CO2 + H + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + O2 <=> CO2 + H + H""", -) - -entry( - index = 41, - label = "CH2 + HO2 <=> CH2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + HO2 <=> CH2O + OH""", -) - -entry( - index = 42, - label = "CH2 + C <=> C2H + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + C <=> C2H + H""", -) - -entry( - index = 43, - label = "CH2 + CO <=> CH2CO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2 + CO <=> CH2CO""", -) - -entry( - index = 44, - label = "CH2 + CH <=> C2H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + CH <=> C2H2 + H""", -) - -entry( - index = 45, - label = "CH2 + CH2 <=> C2H2 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2 + CH2 <=> C2H2 + H2""", -) - -entry( - index = 46, - label = "CH2* + N2 <=> CH2 + N2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + N2 <=> CH2 + N2""", -) - -entry( - index = 47, - label = "CH2* + AR <=> CH2 + AR", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + AR <=> CH2 + AR""", -) - -entry( - index = 48, - label = "CH2* + O <=> CO + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + O <=> CO + H2""", -) - -entry( - index = 49, - label = "CH2* + O <=> HCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + O <=> HCO + H""", -) - -entry( - index = 50, - label = "CH2* + OH <=> CH2O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + OH <=> CH2O + H""", -) - -entry( - index = 51, - label = "CH2* + H2 <=> CH3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + H2 <=> CH3 + H""", -) - -entry( - index = 52, - label = "CH2* + O2 <=> H + OH + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + O2 <=> H + OH + CO""", -) - -entry( - index = 53, - label = "CH2* + O2 <=> CO + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + O2 <=> CO + H2O""", -) - -entry( - index = 54, - label = "CH2* + H2O <=> CH3OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.1507, T3=(134,'K'), T1=(2383,'K'), T2=(7265,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH3OH""", -) - -entry( - index = 55, - label = "CH2* + H2O <=> CH2 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH2 + H2O""", -) - -entry( - index = 56, - label = "CH2* + CO <=> CH2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CO <=> CH2 + CO""", -) - -entry( - index = 57, - label = "CH2* + CO2 <=> CH2 + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2 + CO2""", -) - -entry( - index = 58, - label = "CH2* + CO2 <=> CH2O + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2O + CO""", -) - -entry( - index = 59, - label = "CH2O + H <=> CH2OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2O + H <=> CH2OH""", -) - -entry( - index = 60, - label = "CH2O + H <=> CH3O", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2O + H <=> CH3O""", -) - -entry( - index = 61, - label = "CH2O + CH <=> CH2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2O + CH <=> CH2CO + H""", -) - -entry( - index = 62, - label = "CH3 + H <=> CH4", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.175e+15,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.193e+32,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3 + H <=> CH4""", -) - -entry( - index = 63, - label = "CH3 + O <=> CH2O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.43e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + O <=> CH2O + H""", -) - -entry( - index = 64, - label = "CH3 + OH <=> CH3OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.2105, T3=(83.5,'K'), T1=(5398,'K'), T2=(8370,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3 + OH <=> CH3OH""", -) - -entry( - index = 65, - label = "CH3 + OH <=> CH2* + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + OH <=> CH2* + H2O""", -) - -entry( - index = 66, - label = "CH3 + O2 <=> O + CH3O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.083e+13,'cm^3/(mol*s)'), n=0, Ea=(28800,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + O2 <=> O + CH3O""", -) - -entry( - index = 67, - label = "CH3 + O2 <=> OH + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + O2 <=> OH + CH2O""", -) - -entry( - index = 68, - label = "CH3 + HO2 <=> CH3O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.411e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", -) - -entry( - index = 69, - label = "CH3 + C <=> C2H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + C <=> C2H2 + H""", -) - -entry( - index = 70, - label = "CH3 + CH <=> C2H3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CH <=> C2H3 + H""", -) - -entry( - index = 71, - label = "CH3 + CH2 <=> C2H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CH2 <=> C2H4 + H""", -) - -entry( - index = 72, - label = "CH3 + CH2* <=> C2H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CH2* <=> C2H4 + H""", -) - -entry( - index = 73, - label = "CH3 + CH3 <=> C2H6", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.24e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(620,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.54e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6220,'cal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1038,'K'), T2=(4970,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3 + CH3 <=> C2H6""", -) - -entry( - index = 74, - label = "CH3 + CH3 <=> H + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.408e+13,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", -) - -entry( - index = 75, - label = "CH3 + HCCO <=> C2H4 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + HCCO <=> C2H4 + CO""", -) - -entry( - index = 76, - label = "CH3 + C2H <=> C3H3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + C2H <=> C3H3 + H""", -) - -entry( - index = 77, - label = "CH3O + H <=> CH3OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.6e+28,'cm^6/(mol^2*s)'), n=-4, Ea=(3025,'cal/mol'), T0=(1,'K')), alpha=0.8902, T3=(144,'K'), T1=(2838,'K'), T2=(45569,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3O + H <=> CH3OH""", -) - -entry( - index = 78, - label = "CH3O + H <=> CH2OH + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3O + H <=> CH2OH + H""", -) - -entry( - index = 79, - label = "CH3O + H <=> CH3 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3O + H <=> CH3 + OH""", -) - -entry( - index = 80, - label = "CH3O + H <=> CH2* + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3O + H <=> CH2* + H2O""", -) - -entry( - index = 81, - label = "CH2OH + H <=> CH3OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+31,'cm^6/(mol^2*s)'), n=-4.8, Ea=(3300,'cal/mol'), T0=(1,'K')), alpha=0.7679, T3=(338,'K'), T1=(1812,'K'), T2=(5081,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3OH""", -) - -entry( - index = 82, - label = "CH2OH + H <=> CH3 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3 + OH""", -) - -entry( - index = 83, - label = "CH2OH + H <=> CH2* + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2OH + H <=> CH2* + H2O""", -) - -entry( - index = 84, - label = "CH4 + CH <=> C2H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH4 + CH <=> C2H4 + H""", -) - -entry( - index = 85, - label = "CH4 + CH2* <=> CH3 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH4 + CH2* <=> CH3 + CH3""", -) - -entry( - index = 86, - label = "C2H + H <=> C2H2", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H + H <=> C2H2""", -) - -entry( - index = 87, - label = "C2H + O <=> CH + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H + O <=> CH + CO""", -) - -entry( - index = 88, - label = "C2H + OH <=> H + HCCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H + OH <=> H + HCCO""", -) - -entry( - index = 89, - label = "C2H + O2 <=> HCO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H + O2 <=> HCO + CO""", -) - -entry( - index = 90, - label = "C2O + H <=> CH + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2O + H <=> CH + CO""", -) - -entry( - index = 91, - label = "C2O + O <=> CO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2O + O <=> CO + CO""", -) - -entry( - index = 92, - label = "C2O + OH <=> CO + CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2O + OH <=> CO + CO + H""", -) - -entry( - index = 93, - label = "C2O + O2 <=> CO + CO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2O + O2 <=> CO + CO + O""", -) - -entry( - index = 94, - label = "HCCO + H <=> CH2* + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCO + H <=> CH2* + CO""", -) - -entry( - index = 95, - label = "HCCO + O <=> H + CO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCO + O <=> H + CO + CO""", -) - -entry( - index = 96, - label = "HCCO + O2 <=> OH + CO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCO + O2 <=> OH + CO + CO""", -) - -entry( - index = 97, - label = "HCCO + CH <=> C2H2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCO + CH <=> C2H2 + CO""", -) - -entry( - index = 98, - label = "HCCO + CH2 <=> C2H3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCO + CH2 <=> C2H3 + CO""", -) - -entry( - index = 99, - label = "HCCO + HCCO <=> C2H2 + CO + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCO + HCCO <=> C2H2 + CO + CO""", -) - -entry( - index = 100, - label = "C2H2 <=> H2CC", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.091e+15,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.341e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H2 <=> H2CC""", -) - -entry( - index = 101, - label = "C2H3 <=> C2H2 + H", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.573e+08,'s^-1'), n=1.62, Ea=(37048.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.71e+27,'cm^3/(mol*s)'), n=-3.4, Ea=(35798.7,'cal/mol'), T0=(1,'K')), alpha=1.9816, T3=(5383.7,'K'), T1=(4.29,'K'), T2=(-0.08,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H3 <=> C2H2 + H""", -) - -entry( - index = 102, - label = "C2H2 + O <=> CH2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.08e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + O <=> CH2 + CO""", -) - -entry( - index = 103, - label = "C2H2 + O <=> HCCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.632e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + O <=> HCCO + H""", -) - -entry( - index = 104, - label = "C2H2 + OH <=> CH2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", -) - -entry( - index = 105, - label = "C2H2 + OH <=> HCCOH + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + OH <=> HCCOH + H""", -) - -entry( - index = 106, - label = "C2H2 + OH <=> CH3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH3 + CO""", -) - -entry( - index = 107, - label = "C2H2 + HCO <=> C2H3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + HCO <=> C2H3 + CO""", -) - -entry( - index = 108, - label = "C2H2 + CH2 <=> C3H3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + CH2 <=> C3H3 + H""", -) - -entry( - index = 109, - label = "C2H2 + CH2* <=> C3H3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + CH2* <=> C3H3 + H""", -) - -entry( - index = 110, - label = "C2H2 + C2H <=> C4H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + C2H <=> C4H2 + H""", -) - -entry( - index = 111, - label = "C2H2 + C2H <=> nC4H3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H2 + C2H <=> nC4H3""", -) - -entry( - index = 112, - label = "C2H2 + C2H <=> iC4H3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H2 + C2H <=> iC4H3""", -) - -entry( - index = 113, - label = "C2H2 + HCCO <=> C3H3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + HCCO <=> C3H3 + CO""", -) - -entry( - index = 114, - label = "C2H2 + CH3 <=> pC3H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13644,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> pC3H4 + H""", -) - -entry( - index = 115, - label = "C2H2 + CH3 <=> aC3H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22153,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H4 + H""", -) - -entry( - index = 116, - label = "C2H2 + CH3 <=> CH3CCH2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> CH3CCH2""", -) - -entry( - index = 117, - label = "C2H2 + CH3 <=> aC3H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H5""", -) - -entry( - index = 118, - label = "H2CC + H <=> C2H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2CC + H <=> C2H2 + H""", -) - -entry( - index = 119, - label = "H2CC + OH <=> CH2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2CC + OH <=> CH2CO + H""", -) - -entry( - index = 120, - label = "H2CC + O2 <=> HCO + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.947e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2CC + O2 <=> HCO + HCO""", -) - -entry( - index = 121, - label = "H2CC + C2H2 <=> C4H4", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7417,'cal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4164,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is H2CC + C2H2 <=> C4H4""", -) - -entry( - index = 122, - label = "H2CC + C2H4 <=> C4H6", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2CC + C2H4 <=> C4H6""", -) - -entry( - index = 123, - label = "CH2CO + H <=> CH2CHO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.06, Ea=(8500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+41,'cm^6/(mol^2*s)'), n=-7.64, Ea=(11900,'cal/mol'), T0=(1,'K')), alpha=0.337, T3=(1707,'K'), T1=(3200,'K'), T2=(4131,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2CO + H <=> CH2CHO""", -) - -entry( - index = 124, - label = "CH2CO + H <=> CH3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.43, Ea=(2690,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CO + H <=> CH3 + CO""", -) - -entry( - index = 125, - label = "CH2CO + O <=> CH2 + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CO + O <=> CH2 + CO2""", -) - -entry( - index = 126, - label = "HCCOH + H <=> CH2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCOH + H <=> CH2CO + H""", -) - -entry( - index = 127, - label = "C2H3 + H <=> C2H4", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H4""", -) - -entry( - index = 128, - label = "C2H3 + H <=> H2CC + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + H <=> H2CC + H2""", -) - -entry( - index = 129, - label = "C2H3 + O <=> CH2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + O <=> CH2CO + H""", -) - -entry( - index = 130, - label = "C2H3 + O <=> CH3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + O <=> CH3 + CO""", -) - -entry( - index = 131, - label = "C2H3 + O2 <=> CH2CHO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.803e+10,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + O2 <=> CH2CHO + O""", -) - -entry( - index = 132, - label = "C2H3 + O2 <=> HCO + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.031e+17,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + O2 <=> HCO + CH2O""", -) - -entry( - index = 133, - label = "C2H3 + HO2 <=> CH2CHO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + HO2 <=> CH2CHO + OH""", -) - -entry( - index = 134, - label = "C2H3 + CH3 <=> C3H6", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(10139.8,'K'), efficiencies={'C': 2.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C3H6""", -) - -entry( - index = 135, - label = "C2H3 + CH3 <=> aC3H5 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18618,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> aC3H5 + H""", -) - -entry( - index = 136, - label = "C2H3 + C2H2 <=> C4H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> C4H4 + H""", -) - -entry( - index = 137, - label = "C2H3 + C2H2 <=> iC4H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> iC4H5""", -) - -entry( - index = 138, - label = "C2H3 + C2H3 <=> iC4H5 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13654,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> iC4H5 + H""", -) - -entry( - index = 139, - label = "C2H3 + C2H3 <=> nC4H5 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> nC4H5 + H""", -) - -entry( - index = 140, - label = "CH2CHO <=> CH3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.8e+41,'s^-1'), n=-9.147, Ea=(46900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CHO <=> CH3 + CO""", -) - -entry( - index = 141, - label = "CH2CHO + H <=> CH3CHO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.2e+39,'cm^6/(mol^2*s)'), n=-7.297, Ea=(4700,'cal/mol'), T0=(1,'K')), alpha=0.55, T3=(8900,'K'), T1=(4350,'K'), T2=(7244,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CHO""", -) - -entry( - index = 142, - label = "CH2CHO + H <=> CH3CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CO + H""", -) - -entry( - index = 143, - label = "CH2CHO + H <=> CH3 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3 + HCO""", -) - -entry( - index = 144, - label = "CH2CHO + O2 <=> CH2O + CO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", -) - -entry( - index = 145, - label = "CH3 + CO <=> CH3CO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.85e+07,'cm^3/(mol*s)'), n=1.65, Ea=(6150,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.8e+30,'cm^6/(mol^2*s)'), n=-5.395, Ea=(8600,'cal/mol'), T0=(1,'K')), alpha=0.258, T3=(598,'K'), T1=(21002,'K'), T2=(1773,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3 + CO <=> CH3CO""", -) - -entry( - index = 146, - label = "CH3CO + H <=> CH3CHO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5500,'cal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5132,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3CHO""", -) - -entry( - index = 147, - label = "CH3CO + H <=> CH3 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3 + HCO""", -) - -entry( - index = 148, - label = "CH3CO + O <=> CH3 + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CO + O <=> CH3 + CO2""", -) - -entry( - index = 149, - label = "CH3CO + OH <=> CH3 + CO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CO + OH <=> CH3 + CO + OH""", -) - -entry( - index = 150, - label = "CH3CO + HO2 <=> CH3 + CO2 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CO + HO2 <=> CH3 + CO2 + OH""", -) - -entry( - index = 151, - label = "CH3 + HCO <=> CH3CHO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+48,'cm^6/(mol^2*s)'), n=-9.588, Ea=(5100,'cal/mol'), T0=(1,'K')), alpha=0.6173, T3=(13.08,'K'), T1=(2078,'K'), T2=(5093,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3 + HCO <=> CH3CHO""", -) - -entry( - index = 152, - label = "CH3CHO + H <=> CH4 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH4 + HCO""", -) - -entry( - index = 153, - label = "CH3CHO + HCO <=> CO + HCO + CH4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHO + HCO <=> CO + HCO + CH4""", -) - -entry( - index = 154, - label = "CH2OCH2 <=> CH3 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3 + HCO""", -) - -entry( - index = 155, - label = "CH2OCH2 <=> CH3CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3CHO""", -) - -entry( - index = 156, - label = "CH2OCH2 <=> CH4 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH4 + CO""", -) - -entry( - index = 157, - label = "CH2OCH2 + H <=> C2H3 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H3 + H2O""", -) - -entry( - index = 158, - label = "CH2OCH2 + H <=> C2H4 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.51e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H4 + OH""", -) - -entry( - index = 159, - label = "CH2OCH <=> CH3 + CO", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.16e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH2OCH <=> CH3 + CO""", -) - -entry( - index = 160, - label = "CH2OCH <=> CH2CHO", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CHO""", -) - -entry( - index = 161, - label = "CH2OCH <=> CH2CO + H", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CO + H""", -) - -entry( - index = 162, - label = "C2H4 <=> H2 + H2CC", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.2e+13,'s^-1'), n=0.44, Ea=(88770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.8e+51,'cm^3/(mol*s)'), n=-9.31, Ea=(99860,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H4 <=> H2 + H2CC""", -) - -entry( - index = 163, - label = "C2H4 + H <=> C2H5", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.367e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.027e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9147,'K'), T2=(-152.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H5""", -) - -entry( - index = 164, - label = "C2H4 + O <=> CH3 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + O <=> CH3 + HCO""", -) - -entry( - index = 165, - label = "C2H4 + O <=> CH2 + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(384000,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + O <=> CH2 + CH2O""", -) - -entry( - index = 166, - label = "C2H4 + HCO <=> C2H5 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + HCO <=> C2H5 + CO""", -) - -entry( - index = 167, - label = "C2H4 + CH <=> aC3H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + CH <=> aC3H4 + H""", -) - -entry( - index = 168, - label = "C2H4 + CH <=> pC3H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + CH <=> pC3H4 + H""", -) - -entry( - index = 169, - label = "C2H4 + CH2 <=> aC3H5 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + CH2 <=> aC3H5 + H""", -) - -entry( - index = 170, - label = "C2H4 + CH2* <=> H2CC + CH4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + CH2* <=> H2CC + CH4""", -) - -entry( - index = 171, - label = "C2H4 + CH2* <=> aC3H5 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + CH2* <=> aC3H5 + H""", -) - -entry( - index = 172, - label = "C2H4 + C2H <=> C4H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + C2H <=> C4H4 + H""", -) - -entry( - index = 173, - label = "C2H4 + HO2 <=> CH2OCH2 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17100,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + HO2 <=> CH2OCH2 + OH""", -) - -entry( - index = 174, - label = "C2H5 + H <=> C2H6", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H6""", -) - -entry( - index = 175, - label = "C2H5 + O <=> CH3 + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.604e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3 + CH2O""", -) - -entry( - index = 176, - label = "C2H5 + O <=> CH3CHO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3CHO + H""", -) - -entry( - index = 177, - label = "C2H5 + HO2 <=> CH3 + CH2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3 + CH2O + OH""", -) - -entry( - index = 178, - label = "C2H5 + CH3 <=> C3H8", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.8e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H5 + CH3 <=> C3H8""", -) - -entry( - index = 179, - label = "C2H5 + C2H3 <=> C4H81", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8984.5,'cal/mol'), T0=(1,'K')), alpha=0.198, T3=(2277.9,'K'), T1=(60000,'K'), T2=(5723.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> C4H81""", -) - -entry( - index = 180, - label = "C2H5 + C2H3 <=> aC3H5 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(19747,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> aC3H5 + CH3""", -) - -entry( - index = 181, - label = "C2H6 + CH2* <=> C2H5 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H6 + CH2* <=> C2H5 + CH3""", -) - -entry( - index = 182, - label = "C3H3 + O <=> CH2O + C2H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + O <=> CH2O + C2H""", -) - -entry( - index = 183, - label = "C3H3 + O2 <=> CH2CO + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2868,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + O2 <=> CH2CO + HCO""", -) - -entry( - index = 184, - label = "C3H3 + HO2 <=> OH + CO + C2H3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> OH + CO + C2H3""", -) - -entry( - index = 185, - label = "C3H3 + HCCO <=> C4H4 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + HCCO <=> C4H4 + CO""", -) - -entry( - index = 186, - label = "C3H3 + CH <=> iC4H3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + CH <=> iC4H3 + H""", -) - -entry( - index = 187, - label = "C3H3 + CH2 <=> C4H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + CH2 <=> C4H4 + H""", -) - -entry( - index = 188, - label = "C3H3 + CH3 <=> C4H612", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9770,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(9769.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C3H3 + CH3 <=> C4H612""", -) - -entry( - index = 189, - label = "C3H3 + C2H2 <=> C5H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.87e+55,'cm^3/(mol*s)'), n=-12.5, Ea=(42025,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + C2H2 <=> C5H5""", -) - -entry( - index = 190, - label = "C3H3 + C3H3 => C6H5 + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H5 + H""", -) - -entry( - index = 191, - label = "C3H3 + C3H3 => C6H6", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H6""", -) - -entry( - index = 192, - label = "C3H3 + C4H4 <=> C6H5CH2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + C4H4 <=> C6H5CH2""", -) - -entry( - index = 193, - label = "C3H3 + C4H6 <=> C6H5CH3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H3 + C4H6 <=> C6H5CH3 + H""", -) - -entry( - index = 194, - label = "aC3H4 + H <=> CH3CHCH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16300,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H4 + H <=> CH3CHCH""", -) - -entry( - index = 195, - label = "aC3H4 + O <=> C2H4 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H4 + O <=> C2H4 + CO""", -) - -entry( - index = 196, - label = "pC3H4 <=> cC3H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69250,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC3H4 <=> cC3H4""", -) - -entry( - index = 197, - label = "pC3H4 <=> aC3H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91117,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC3H4 <=> aC3H4""", -) - -entry( - index = 198, - label = "pC3H4 + H <=> aC3H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10079,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H4 + H""", -) - -entry( - index = 199, - label = "pC3H4 + H <=> aC3H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H5""", -) - -entry( - index = 200, - label = "pC3H4 + O <=> HCCO + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC3H4 + O <=> HCCO + CH3""", -) - -entry( - index = 201, - label = "pC3H4 + O <=> C2H4 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC3H4 + O <=> C2H4 + CO""", -) - -entry( - index = 202, - label = "cC3H4 <=> aC3H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49594,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is cC3H4 <=> aC3H4""", -) - -entry( - index = 203, - label = "aC3H5 + H <=> C3H6", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is aC3H5 + H <=> C3H6""", -) - -entry( - index = 204, - label = "aC3H5 + O <=> C2H3CHO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H5 + O <=> C2H3CHO + H""", -) - -entry( - index = 205, - label = "aC3H5 + OH <=> C2H3CHO + H + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H5 + OH <=> C2H3CHO + H + H""", -) - -entry( - index = 206, - label = "aC3H5 + O2 <=> CH3CO + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> CH3CO + CH2O""", -) - -entry( - index = 207, - label = "aC3H5 + O2 <=> C2H3CHO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> C2H3CHO + OH""", -) - -entry( - index = 208, - label = "aC3H5 + HO2 <=> OH + C2H3 + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H5 + HO2 <=> OH + C2H3 + CH2O""", -) - -entry( - index = 209, - label = "aC3H5 + CH3 <=> C4H81", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is aC3H5 + CH3 <=> C4H81""", -) - -entry( - index = 210, - label = "aC3H5 + C2H2 <=> lC5H7", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.38e+30,'cm^3/(mol*s)'), n=-6.242, Ea=(12824,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H5 + C2H2 <=> lC5H7""", -) - -entry( - index = 211, - label = "CH3CCH2 + O <=> CH3 + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CCH2 + O <=> CH3 + CH2CO""", -) - -entry( - index = 212, - label = "CH3CCH2 + OH <=> CH3 + CH2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CCH2 + OH <=> CH3 + CH2CO + H""", -) - -entry( - index = 213, - label = "CH3CCH2 + O2 <=> CH3CO + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CCH2 + O2 <=> CH3CO + CH2O""", -) - -entry( - index = 214, - label = "CH3CCH2 + HO2 <=> CH3 + CH2CO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CCH2 + HO2 <=> CH3 + CH2CO + OH""", -) - -entry( - index = 215, - label = "CH3CHCH + O <=> C2H4 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHCH + O <=> C2H4 + HCO""", -) - -entry( - index = 216, - label = "CH3CHCH + OH <=> C2H4 + HCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHCH + OH <=> C2H4 + HCO + H""", -) - -entry( - index = 217, - label = "CH3CHCH + O2 <=> CH3CHO + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHCH + O2 <=> CH3CHO + HCO""", -) - -entry( - index = 218, - label = "CH3CHCH + HO2 <=> C2H4 + HCO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHCH + HO2 <=> C2H4 + HCO + OH""", -) - -entry( - index = 219, - label = "C3H6 + H <=> nC3H7", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C3H6 + H <=> nC3H7""", -) - -entry( - index = 220, - label = "C3H6 + H <=> iC3H7", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C3H6 + H <=> iC3H7""", -) - -entry( - index = 221, - label = "C3H6 + H <=> C2H4 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H6 + H <=> C2H4 + CH3""", -) - -entry( - index = 222, - label = "C3H6 + O <=> CH2CO + CH3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H6 + O <=> CH2CO + CH3 + H""", -) - -entry( - index = 223, - label = "C3H6 + O <=> C2H3CHO + H + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H3CHO + H + H""", -) - -entry( - index = 224, - label = "C3H6 + O <=> C2H5 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H5 + HCO""", -) - -entry( - index = 225, - label = "C3H6 + C2H3 <=> C4H6 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.23e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H6 + C2H3 <=> C4H6 + CH3""", -) - -entry( - index = 226, - label = "C3H6 + HO2 <=> CH3CHOCH2 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> CH3CHOCH2 + OH""", -) - -entry( - index = 227, - label = "C2H3CHO + H <=> C2H4 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.454, Ea=(5820,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3CHO + H <=> C2H4 + HCO""", -) - -entry( - index = 228, - label = "C2H3CHO + O <=> C2H3 + OH + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3CHO + O <=> C2H3 + OH + CO""", -) - -entry( - index = 229, - label = "C2H3CHO + O <=> CH2O + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(220,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3CHO + O <=> CH2O + CH2CO""", -) - -entry( - index = 230, - label = "C2H3CHO + OH <=> C2H3 + H2O + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3CHO + OH <=> C2H3 + H2O + CO""", -) - -entry( - index = 231, - label = "C2H3CHO + C2H3 <=> C4H6 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(14720,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3CHO + C2H3 <=> C4H6 + HCO""", -) - -entry( - index = 232, - label = "CH3CHOCH2 <=> CH3CH2CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.84e+14,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3CH2CHO""", -) - -entry( - index = 233, - label = "CH3CHOCH2 <=> C2H5 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> C2H5 + HCO""", -) - -entry( - index = 234, - label = "CH3CHOCH2 <=> CH3 + CH2CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58800,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH2CHO""", -) - -entry( - index = 235, - label = "CH3CHOCH2 <=> CH3COCH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.01e+14,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3COCH3""", -) - -entry( - index = 236, - label = "CH3CHOCH2 <=> CH3 + CH3CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.54e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH3CO""", -) - -entry( - index = 237, - label = "iC3H7 + H <=> C3H8", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is iC3H7 + H <=> C3H8""", -) - -entry( - index = 238, - label = "iC3H7 + H <=> CH3 + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC3H7 + H <=> CH3 + C2H5""", -) - -entry( - index = 239, - label = "iC3H7 + O <=> CH3CHO + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC3H7 + O <=> CH3CHO + CH3""", -) - -entry( - index = 240, - label = "iC3H7 + HO2 <=> CH3CHO + CH3 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC3H7 + HO2 <=> CH3CHO + CH3 + OH""", -) - -entry( - index = 241, - label = "nC3H7 + H <=> C3H8", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is nC3H7 + H <=> C3H8""", -) - -entry( - index = 242, - label = "nC3H7 + H <=> C2H5 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC3H7 + H <=> C2H5 + CH3""", -) - -entry( - index = 243, - label = "nC3H7 + O <=> C2H5 + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC3H7 + O <=> C2H5 + CH2O""", -) - -entry( - index = 244, - label = "nC3H7 + HO2 <=> C2H5 + OH + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC3H7 + HO2 <=> C2H5 + OH + CH2O""", -) - -entry( - index = 245, - label = "C4H2 + OH <=> H2C4O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-410,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H2 + OH <=> H2C4O + H""", -) - -entry( - index = 246, - label = "C4H2 + C2H <=> C6H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H2 + H""", -) - -entry( - index = 247, - label = "C4H2 + C2H <=> C6H3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+37,'cm^3/(mol*s)'), n=-7.68, Ea=(7100,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H3""", -) - -entry( - index = 248, - label = "H2C4O + H <=> C2H2 + HCCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2C4O + H <=> C2H2 + HCCO""", -) - -entry( - index = 249, - label = "H2C4O + OH <=> CH2CO + HCCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2C4O + OH <=> CH2CO + HCCO""", -) - -entry( - index = 250, - label = "nC4H3 + H <=> iC4H3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10800,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H3 + H <=> iC4H3 + H""", -) - -entry( - index = 251, - label = "nC4H3 + H <=> C2H2 + H2CC", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10014,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H3 + H <=> C2H2 + H2CC""", -) - -entry( - index = 252, - label = "nC4H3 + C2H2 <=> l-C6H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=-0.56, Ea=(10600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> l-C6H4 + H""", -) - -entry( - index = 253, - label = "nC4H3 + C2H2 <=> C6H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+70,'cm^3/(mol*s)'), n=-17.77, Ea=(31300,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> C6H5""", -) - -entry( - index = 254, - label = "nC4H3 + C2H2 <=> o-C6H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.9e+46,'cm^3/(mol*s)'), n=-10.01, Ea=(30100,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> o-C6H4 + H""", -) - -entry( - index = 255, - label = "iC4H3 + H <=> C2H2 + H2CC", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H3 + H <=> C2H2 + H2CC""", -) - -entry( - index = 256, - label = "iC4H3 + O2 <=> HCCO + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H3 + O2 <=> HCCO + CH2CO""", -) - -entry( - index = 257, - label = "C4H4 + O <=> C3H3 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H4 + O <=> C3H3 + HCO""", -) - -entry( - index = 258, - label = "C4H4 + C2H <=> l-C6H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H4 + C2H <=> l-C6H4 + H""", -) - -entry( - index = 259, - label = "nC4H5 + H <=> iC4H5 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H5 + H <=> iC4H5 + H""", -) - -entry( - index = 260, - label = "nC4H5 + HO2 <=> C2H3 + CH2CO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H5 + HO2 <=> C2H3 + CH2CO + OH""", -) - -entry( - index = 261, - label = "nC4H5 + O2 <=> CH2CHCHCHO + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> CH2CHCHCHO + O""", -) - -entry( - index = 262, - label = "nC4H5 + O2 <=> HCO + C2H3CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> HCO + C2H3CHO""", -) - -entry( - index = 263, - label = "nC4H5 + C2H2 <=> C6H6 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.33, Ea=(5400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H5 + C2H2 <=> C6H6 + H""", -) - -entry( - index = 264, - label = "nC4H5 + C2H3 <=> C6H6 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3611,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is nC4H5 + C2H3 <=> C6H6 + H2""", -) - -entry( - index = 265, - label = "iC4H5 + H <=> C3H3 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H5 + H <=> C3H3 + CH3""", -) - -entry( - index = 266, - label = "iC4H5 + HO2 <=> C2H3 + CH2CO + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H5 + HO2 <=> C2H3 + CH2CO + OH""", -) - -entry( - index = 267, - label = "iC4H5 + O2 <=> CH2CO + CH2CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H5 + O2 <=> CH2CO + CH2CHO""", -) - -entry( - index = 268, - label = "iC4H5 + H <=> C4H5-2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H5 + H <=> C4H5-2 + H""", -) - -entry( - index = 269, - label = "C4H5-2 + HO2 <=> OH + C2H2 + CH3CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H5-2 + HO2 <=> OH + C2H2 + CH3CO""", -) - -entry( - index = 270, - label = "C4H5-2 + O2 <=> CH3CO + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H5-2 + O2 <=> CH3CO + CH2CO""", -) - -entry( - index = 271, - label = "C4H5-2 + C2H2 <=> C6H6 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H5-2 + C2H2 <=> C6H6 + H""", -) - -entry( - index = 272, - label = "C4H5-2 + C2H4 <=> C5H6 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H5-2 + C2H4 <=> C5H6 + CH3""", -) - -entry( - index = 273, - label = "C4H6 <=> C4H4 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 <=> C4H4 + H2""", -) - -entry( - index = 274, - label = "C4H6 + H <=> C2H4 + C2H3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21647,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + H <=> C2H4 + C2H3""", -) - -entry( - index = 275, - label = "C4H6 + H <=> pC3H4 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + H <=> pC3H4 + CH3""", -) - -entry( - index = 276, - label = "C4H6 + H <=> aC3H4 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + H <=> aC3H4 + CH3""", -) - -entry( - index = 277, - label = "C4H6 + O <=> CH3CHCHCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + O <=> CH3CHCHCO + H""", -) - -entry( - index = 278, - label = "C4H6 + O <=> CH2CHCHCHO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + O <=> CH2CHCHCHO + H""", -) - -entry( - index = 279, - label = "C4H6 + HO2 <=> C4H6O25 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C4H6O25 + OH""", -) - -entry( - index = 280, - label = "C4H6 + HO2 <=> C2H3CHOCH2 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C2H3CHOCH2 + OH""", -) - -entry( - index = 281, - label = "C4H6 + C2H3 <=> C6H6 + H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3240,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> C6H6 + H2 + H""", -) - -entry( - index = 282, - label = "C4H612 + H <=> C4H6 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H612 + H <=> C4H6 + H""", -) - -entry( - index = 283, - label = "C4H612 + H <=> aC3H4 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H612 + H <=> aC3H4 + CH3""", -) - -entry( - index = 284, - label = "C4H612 + H <=> pC3H4 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H612 + H <=> pC3H4 + CH3""", -) - -entry( - index = 285, - label = "C4H612 + O <=> CH2CO + C2H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H612 + O <=> CH2CO + C2H4""", -) - -entry( - index = 286, - label = "C4H612 <=> C4H6", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H612 <=> C4H6""", -) - -entry( - index = 287, - label = "C4H6-2 <=> C4H6", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H6""", -) - -entry( - index = 288, - label = "C4H6-2 <=> C4H612", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H612""", -) - -entry( - index = 289, - label = "C4H6-2 + H <=> C4H612 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H612 + H""", -) - -entry( - index = 290, - label = "C4H6-2 + H <=> CH3 + pC3H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6-2 + H <=> CH3 + pC3H4""", -) - -entry( - index = 291, - label = "C2H3CHOCH2 <=> C4H6O23", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H3CHOCH2 <=> C4H6O23""", -) - -entry( - index = 292, - label = "C4H6O23 <=> CH3CHCHCHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6O23 <=> CH3CHCHCHO""", -) - -entry( - index = 293, - label = "C4H6O23 <=> C2H4 + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69300,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H4 + CH2CO""", -) - -entry( - index = 294, - label = "C4H6O23 <=> C2H2 + CH2OCH2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H2 + CH2OCH2""", -) - -entry( - index = 295, - label = "C4H6O25 <=> C4H4O + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H6O25 <=> C4H4O + H2""", -) - -entry( - index = 296, - label = "C4H4O <=> CO + pC3H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H4O <=> CO + pC3H4""", -) - -entry( - index = 297, - label = "C4H4O <=> C2H2 + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H4O <=> C2H2 + CH2CO""", -) - -entry( - index = 298, - label = "CH3CHCHCHO + H <=> CH3 + C2H3CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3 + C2H3CHO""", -) - -entry( - index = 299, - label = "CH3CHCHCHO + H <=> C3H6 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> C3H6 + HCO""", -) - -entry( - index = 300, - label = "C4H7 + H <=> C4H81", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C4H7 + H <=> C4H81""", -) - -entry( - index = 301, - label = "C4H7 + H <=> CH3 + aC3H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+21,'cm^3/(mol*s)'), n=-2, Ea=(11000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H7 + H <=> CH3 + aC3H5""", -) - -entry( - index = 302, - label = "C4H7 + HO2 <=> CH2O + OH + aC3H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H7 + HO2 <=> CH2O + OH + aC3H5""", -) - -entry( - index = 303, - label = "iC4H7 + H <=> iC4H8", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is iC4H7 + H <=> iC4H8""", -) - -entry( - index = 304, - label = "iC4H7 + H <=> CH3CCH2 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+45,'cm^3/(mol*s)'), n=-8.19, Ea=(37890,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H7 + H <=> CH3CCH2 + CH3""", -) - -entry( - index = 305, - label = "iC4H7 + O <=> CH2O + CH3CCH2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H7 + O <=> CH2O + CH3CCH2""", -) - -entry( - index = 306, - label = "iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH""", -) - -entry( - index = 307, - label = "C4H81 + H <=> pC4H9", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C4H81 + H <=> pC4H9""", -) - -entry( - index = 308, - label = "C4H81 + H <=> sC4H9", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C4H81 + H <=> sC4H9""", -) - -entry( - index = 309, - label = "C4H81 + H <=> C2H4 + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H81 + H <=> C2H4 + C2H5""", -) - -entry( - index = 310, - label = "C4H81 + H <=> C3H6 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H81 + H <=> C3H6 + CH3""", -) - -entry( - index = 311, - label = "C4H81 + O <=> nC3H7 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-402,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H81 + O <=> nC3H7 + HCO""", -) - -entry( - index = 312, - label = "C4H81 + O <=> C4H7 + OH", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4470,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is C4H81 + O <=> C4H7 + OH""", -) - -entry( - index = 313, - label = "C4H82 + H <=> sC4H9", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C4H82 + H <=> sC4H9""", -) - -entry( - index = 314, - label = "C4H82 + H <=> C4H7 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H82 + H <=> C4H7 + H2""", -) - -entry( - index = 315, - label = "C4H82 + O <=> C2H4 + CH3CHO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H82 + O <=> C2H4 + CH3CHO""", -) - -entry( - index = 316, - label = "C4H82 + OH <=> C4H7 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H82 + OH <=> C4H7 + H2O""", -) - -entry( - index = 317, - label = "C4H82 + O2 <=> C4H7 + HO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(53300,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H82 + O2 <=> C4H7 + HO2""", -) - -entry( - index = 318, - label = "C4H82 + HO2 <=> C4H7 + H2O2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H82 + HO2 <=> C4H7 + H2O2""", -) - -entry( - index = 319, - label = "C4H82 + CH3 <=> C4H7 + CH4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H82 + CH3 <=> C4H7 + CH4""", -) - -entry( - index = 320, - label = "iC4H8 + H <=> iC4H9", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is iC4H8 + H <=> iC4H9""", -) - -entry( - index = 321, - label = "iC4H8 + H <=> C3H6 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H8 + H <=> C3H6 + CH3""", -) - -entry( - index = 322, - label = "iC4H8 + O <=> CH3 + CH3 + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H8 + O <=> CH3 + CH3 + CH2CO""", -) - -entry( - index = 323, - label = "iC4H8 + O <=> iC3H7 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H8 + O <=> iC3H7 + HCO""", -) - -entry( - index = 324, - label = "pC4H9 + H <=> C4H10", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is pC4H9 + H <=> C4H10""", -) - -entry( - index = 325, - label = "pC4H9 + H <=> C2H5 + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC4H9 + H <=> C2H5 + C2H5""", -) - -entry( - index = 326, - label = "pC4H9 + O <=> nC3H7 + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC4H9 + O <=> nC3H7 + CH2O""", -) - -entry( - index = 327, - label = "pC4H9 + HO2 <=> nC3H7 + OH + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is pC4H9 + HO2 <=> nC3H7 + OH + CH2O""", -) - -entry( - index = 328, - label = "C3H6 + CH3 <=> sC4H9", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.7e+11,'cm^3/(mol*s)'), n=0, Ea=(7403.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.31e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(1831,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> sC4H9""", -) - -entry( - index = 329, - label = "sC4H9 + H <=> C4H10", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H10""", -) - -entry( - index = 330, - label = "sC4H9 + H <=> C2H5 + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is sC4H9 + H <=> C2H5 + C2H5""", -) - -entry( - index = 331, - label = "sC4H9 + O <=> CH3CHO + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is sC4H9 + O <=> CH3CHO + C2H5""", -) - -entry( - index = 332, - label = "sC4H9 + HO2 <=> CH3CHO + C2H5 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is sC4H9 + HO2 <=> CH3CHO + C2H5 + OH""", -) - -entry( - index = 333, - label = "C3H6 + CH3 <=> iC4H9", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8003.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(2431.1,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> iC4H9""", -) - -entry( - index = 334, - label = "iC4H9 + H <=> iC4H10", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.27e+56,'cm^6/(mol^2*s)'), n=-11.74, Ea=(6430.8,'cal/mol'), T0=(1,'K')), alpha=0.506, T3=(1266.6,'K'), T1=(1266.6,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC4H10""", -) - -entry( - index = 335, - label = "iC4H9 + H <=> iC3H7 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+35,'cm^3/(mol*s)'), n=-5.83, Ea=(22470,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC3H7 + CH3""", -) - -entry( - index = 336, - label = "iC4H9 + O <=> iC3H7 + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H9 + O <=> iC3H7 + CH2O""", -) - -entry( - index = 337, - label = "iC4H9 + HO2 <=> iC3H7 + CH2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is iC4H9 + HO2 <=> iC3H7 + CH2O + OH""", -) - -entry( - index = 338, - label = "tC4H9 <=> iC4H8 + H", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+13,'s^-1'), n=0, Ea=(38150.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.9e+41,'cm^3/(mol*s)'), n=-7.36, Ea=(36631.7,'cal/mol'), T0=(1,'K')), alpha=0.293, T3=(649,'K'), T1=(60000,'K'), T2=(3425.9,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is tC4H9 <=> iC4H8 + H""", -) - -entry( - index = 339, - label = "tC4H9 + H <=> iC4H10", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.47e+61,'cm^6/(mol^2*s)'), n=-12.94, Ea=(8000,'cal/mol'), T0=(1,'K')), T3=(1456.4,'K'), T1=(1000,'K'), T2=(10000.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC4H10""", -) - -entry( - index = 340, - label = "tC4H9 + H <=> iC3H7 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+36,'cm^3/(mol*s)'), n=-6.12, Ea=(25640,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC3H7 + CH3""", -) - -entry( - index = 341, - label = "tC4H9 + O <=> CH3COCH3 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is tC4H9 + O <=> CH3COCH3 + CH3""", -) - -entry( - index = 342, - label = "tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH""", -) - -entry( - index = 343, - label = "CH3COCH3 + H <=> H2 + CH2CO + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3COCH3 + H <=> H2 + CH2CO + CH3""", -) - -entry( - index = 344, - label = "CH3COCH3 + O <=> OH + CH2CO + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3COCH3 + O <=> OH + CH2CO + CH3""", -) - -entry( - index = 345, - label = "CH3COCH3 + OH <=> H2O + CH2CO + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3COCH3 + OH <=> H2O + CH2CO + CH3""", -) - -entry( - index = 346, - label = "nC3H7 + CH3 <=> C4H10", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.68e+61,'cm^6/(mol^2*s)'), n=-13.24, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is nC3H7 + CH3 <=> C4H10""", -) - -entry( - index = 347, - label = "C2H5 + C2H5 <=> C4H10", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.88e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.61e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H5 + C2H5 <=> C4H10""", -) - -entry( - index = 348, - label = "iC3H7 + CH3 <=> iC4H10", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.16e+61,'cm^6/(mol^2*s)'), n=-13.33, Ea=(3903.4,'cal/mol'), T0=(1,'K')), alpha=0.93106, T3=(1265.3,'K'), T1=(5469.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is iC3H7 + CH3 <=> iC4H10""", -) - -entry( - index = 349, - label = "C6H3 + H <=> C4H2 + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H3 + H <=> C4H2 + C2H2""", -) - -entry( - index = 350, - label = "l-C6H4 + H <=> C6H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+78,'cm^3/(mol*s)'), n=-19.72, Ea=(31400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is l-C6H4 + H <=> C6H5""", -) - -entry( - index = 351, - label = "l-C6H4 + H <=> o-C6H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+54,'cm^3/(mol*s)'), n=-11.7, Ea=(34500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is l-C6H4 + H <=> o-C6H4 + H""", -) - -entry( - index = 352, - label = "C4H2 + C2H2 <=> o-C6H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+78,'cm^3/(mol*s)'), n=-19.31, Ea=(67920,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C4H2 + C2H2 <=> o-C6H4""", -) - -entry( - index = 353, - label = "o-C6H4 + OH <=> CO + C5H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is o-C6H4 + OH <=> CO + C5H5""", -) - -entry( - index = 354, - label = "C6H5CH3 + H <=> C6H6 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH3 + H <=> C6H6 + CH3""", -) - -entry( - index = 355, - label = "C6H5CH3 + O <=> OC6H4CH3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3795,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH3 + O <=> OC6H4CH3 + H""", -) - -entry( - index = 356, - label = "C6H5CH2 + H <=> C6H5CH3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+103,'cm^6/(mol^2*s)'), n=-24.63, Ea=(14590,'cal/mol'), T0=(1,'K')), alpha=0.431, T3=(383,'K'), T1=(152,'K'), T2=(4730,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5CH3""", -) - -entry( - index = 357, - label = "C6H5CH2 + H <=> C6H5 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+66,'cm^3/(mol*s)'), n=-13.94, Ea=(64580,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5 + CH3""", -) - -entry( - index = 358, - label = "C6H5CH2 + O <=> C6H5CHO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH2 + O <=> C6H5CHO + H""", -) - -entry( - index = 359, - label = "C6H5CH2 + HO2 <=> C6H5CHO + H + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH2 + HO2 <=> C6H5CHO + H + OH""", -) - -entry( - index = 360, - label = "C6H5CH2OH + OH <=> C6H5CHO + H2O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH2OH + OH <=> C6H5CHO + H2O + H""", -) - -entry( - index = 361, - label = "C6H5CH2OH + H <=> C6H5CHO + H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(8235,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H5CHO + H2 + H""", -) - -entry( - index = 362, - label = "C6H5CH2OH + H <=> C6H6 + CH2OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H6 + CH2OH""", -) - -entry( - index = 363, - label = "C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H""", -) - -entry( - index = 364, - label = "C6H5CHO + H <=> C6H6 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5CHO + H <=> C6H6 + HCO""", -) - -entry( - index = 365, - label = "OC6H4CH3 + H <=> HOC6H4CH3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+93,'cm^6/(mol^2*s)'), n=-21.84, Ea=(13880,'cal/mol'), T0=(1,'K')), alpha=0.043, T3=(304.2,'K'), T1=(60000,'K'), T2=(5896.4,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> HOC6H4CH3""", -) - -entry( - index = 366, - label = "OC6H4CH3 + H <=> C6H5O + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> C6H5O + CH3""", -) - -entry( - index = 367, - label = "OC6H4CH3 + O <=> C6H4O2 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is OC6H4CH3 + O <=> C6H4O2 + CH3""", -) - -entry( - index = 368, - label = "HOC6H4CH3 + H <=> C6H5CH3 + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.21e+13,'cm^3/(mol*s)'), n=0, Ea=(7910,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5CH3 + OH""", -) - -entry( - index = 369, - label = "HOC6H4CH3 + H <=> C6H5OH + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5OH + CH3""", -) - -entry( - index = 370, - label = "C6H5 + H <=> C6H6", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(584.9,'K'), T2=(6113,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C6H5 + H <=> C6H6""", -) - -entry( - index = 371, - label = "C6H6 + OH <=> C6H5OH + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H6 + OH <=> C6H5OH + H""", -) - -entry( - index = 372, - label = "C6H6 + O <=> C6H5O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4910,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H6 + O <=> C6H5O + H""", -) - -entry( - index = 373, - label = "C6H6 + O <=> C5H5 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H6 + O <=> C5H5 + HCO""", -) - -entry( - index = 374, - label = "C6H5 <=> o-C6H4 + H", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+12,'s^-1'), n=0.616, Ea=(77313,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+84,'cm^3/(mol*s)'), n=-18.866, Ea=(90064,'cal/mol'), T0=(1,'K')), alpha=0.902, T3=(696,'K'), T1=(358,'K'), T2=(3856,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C6H5 <=> o-C6H4 + H""", -) - -entry( - index = 375, - label = "C6H5 + O2 <=> C6H5O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6120,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H5O + O""", -) - -entry( - index = 376, - label = "C6H5 + O2 <=> C6H4O2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8980,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H4O2 + H""", -) - -entry( - index = 377, - label = "C6H5 + O <=> C5H5 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5 + O <=> C5H5 + CO""", -) - -entry( - index = 378, - label = "C6H5 + OH <=> C6H5O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5 + OH <=> C6H5O + H""", -) - -entry( - index = 379, - label = "C6H5 + HO2 <=> C6H5O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5 + HO2 <=> C6H5O + OH""", -) - -entry( - index = 380, - label = "C6H4O2 <=> C5H4O + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(59000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H4O2 <=> C5H4O + CO""", -) - -entry( - index = 381, - label = "C6H4O2 + H <=> CO + C5H5O(1,3)", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H4O2 + H <=> CO + C5H5O(1,3)""", -) - -entry( - index = 382, - label = "C6H5O + H <=> C5H5 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H5 + HCO""", -) - -entry( - index = 383, - label = "C6H5O + H <=> C5H6 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H6 + CO""", -) - -entry( - index = 384, - label = "C6H5O <=> CO + C5H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.76e+54,'s^-1'), n=-12.06, Ea=(72800,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5O <=> CO + C5H5""", -) - -entry( - index = 385, - label = "C6H5O + O <=> C6H4O2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=0.47, Ea=(795,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5O + O <=> C6H4O2 + H""", -) - -entry( - index = 386, - label = "C6H5OH <=> C5H6 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(60808,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C6H5OH <=> C5H6 + CO""", -) - -entry( - index = 387, - label = "C5H6 + H <=> C2H2 + aC3H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.74e+36,'cm^3/(mol*s)'), n=-6.18, Ea=(32890,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H6 + H <=> C2H2 + aC3H5""", -) - -entry( - index = 388, - label = "C5H6 + H <=> lC5H7", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.27e+126,'cm^3/(mol*s)'), n=-32.3, Ea=(82348,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H6 + H <=> lC5H7""", -) - -entry( - index = 389, - label = "C5H6 + O <=> C5H5O(1,3) + H", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8.91e+12,'cm^3/(mol*s)'), n=-0.15, Ea=(590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=-0.06, Ea=(200,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is C5H6 + O <=> C5H5O(1,3) + H""", -) - -entry( - index = 390, - label = "C5H6 + O <=> nC4H5 + CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.7e+51,'cm^3/(mol*s)'), n=-11.09, Ea=(33240,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H6 + O <=> nC4H5 + CO + H""", -) - -entry( - index = 391, - label = "C5H5 + H <=> C5H6", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+80,'cm^6/(mol^2*s)'), n=-18.28, Ea=(12994,'cal/mol'), T0=(1,'K')), alpha=0.068, T3=(400.7,'K'), T1=(4135.8,'K'), T2=(5501.9,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C5H5 + H <=> C5H6""", -) - -entry( - index = 392, - label = "C5H5 + O2 <=> C5H5O(2,4) + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.78e+15,'cm^3/(mol*s)'), n=-0.73, Ea=(48740,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H5O(2,4) + O""", -) - -entry( - index = 393, - label = "C5H5 + O <=> C5H4O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.81e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(20,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5 + O <=> C5H4O + H""", -) - -entry( - index = 394, - label = "C5H5 + O <=> nC4H5 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=-0.17, Ea=(440,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5 + O <=> nC4H5 + CO""", -) - -entry( - index = 395, - label = "C5H5 + OH <=> C5H4OH + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.51e+57,'cm^3/(mol*s)'), n=-12.18, Ea=(48350,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H4OH + H""", -) - -entry( - index = 396, - label = "C5H5 + OH <=> C5H5O(2,4) + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36e+51,'cm^3/(mol*s)'), n=-10.46, Ea=(57100,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5O(2,4) + H""", -) - -entry( - index = 397, - label = "C5H5 + HO2 <=> C5H5O(2,4) + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.27e+29,'cm^3/(mol*s)'), n=-4.69, Ea=(11650,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5 + HO2 <=> C5H5O(2,4) + OH""", -) - -entry( - index = 398, - label = "C5H5 + OH <=> C5H5OH", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.49e+14,'cm^3/(mol*s)'), n=-0.85, Ea=(-2730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+43,'cm^3/(mol*s)'), n=-8.76, Ea=(18730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+59,'cm^3/(mol*s)'), n=-13.08, Ea=(33450,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5OH""", -) - -entry( - index = 399, - label = "C5H5 + O2 <=> C5H4O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0.08, Ea=(18000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H4O + OH""", -) - -entry( - index = 400, - label = "C5H5O(1,3) <=> c-C4H5 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(36000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H5O(1,3) <=> c-C4H5 + CO""", -) - -entry( - index = 401, - label = "C5H4O <=> C2H2 + C2H2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+41,'s^-1'), n=-7.87, Ea=(98700,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H4O <=> C2H2 + C2H2 + CO""", -) - -entry( - index = 402, - label = "C5H4O + H <=> CO + c-C4H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H4O + H <=> CO + c-C4H5""", -) - -entry( - index = 403, - label = "C5H4O + O <=> CO + HCO + C3H3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-858,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C5H4O + O <=> CO + HCO + C3H3""", -) - -entry( - index = 404, - label = "c-C4H5 + H <=> C4H6", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C4H6""", -) - -entry( - index = 405, - label = "c-C4H5 + H <=> C2H4 + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C2H4 + C2H2""", -) - -entry( - index = 406, - label = "c-C4H5 + O <=> CH2CHO + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is c-C4H5 + O <=> CH2CHO + C2H2""", -) - -entry( - index = 407, - label = "c-C4H5 + O2 <=> CH2CHO + CH2CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is c-C4H5 + O2 <=> CH2CHO + CH2CO""", -) - -entry( - index = 408, - label = "c-C4H5 <=> C4H4 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'s^-1'), n=0, Ea=(52000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is c-C4H5 <=> C4H4 + H""", -) - -entry( - index = 409, - label = "c-C4H5 <=> C2H3 + C2H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is c-C4H5 <=> C2H3 + C2H2""", -) - -entry( - index = 410, - label = "aC3H5 + C2H3 <=> lC5H7 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is aC3H5 + C2H3 <=> lC5H7 + H""", -) - -entry( - index = 411, - label = "lC5H7 + O <=> C2H3CHO + C2H3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is lC5H7 + O <=> C2H3CHO + C2H3""", -) - -entry( - index = 412, - label = "lC5H7 + OH <=> C2H3CHO + C2H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is lC5H7 + OH <=> C2H3CHO + C2H4""", -) - -entry( - index = 413, - label = "C2H5OH <=> CH3 + CH2OH", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(82000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H5OH <=> CH3 + CH2OH""", -) - -entry( - index = 414, - label = "C2H5OH <=> C2H4 + H2O", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2H5OH <=> C2H4 + H2O""", -) - -entry( - index = 415, - label = "CH3CH2O <=> CH3CHO + H", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+34,'cm^3/(mol*s)'), n=-5.89, Ea=(25274,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3CHO + H""", -) - -entry( - index = 416, - label = "CH3CH2O <=> CH3 + CH2O", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.35e+37,'cm^3/(mol*s)'), n=-6.96, Ea=(23800,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3 + CH2O""", -) - -entry( - index = 417, - label = "CH3CH2O + CO <=> C2H5 + CO2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(468,'cm^3/(mol*s)'), n=3.16, Ea=(5380,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CH2O + CO <=> C2H5 + CO2""", -) - -entry( - index = 418, - label = "CH3CH2O + H <=> CH3 + CH2OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CH2O + H <=> CH3 + CH2OH""", -) - -entry( - index = 419, - label = "CH3CH2O + H <=> C2H4 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CH2O + H <=> C2H4 + H2O""", -) - -entry( - index = 420, - label = "CH3CHOH + O2 <=> CH3CHO + HO2", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.43e+14,'cm^3/(mol*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH3CHOH + O2 <=> CH3CHO + HO2""", -) - -entry( - index = 421, - label = "CH3CHOH + H <=> C2H4 + H2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOH + H <=> C2H4 + H2O""", -) - -entry( - index = 422, - label = "CH3CHOH + H <=> CH3 + CH2OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOH + H <=> CH3 + CH2OH""", -) - -entry( - index = 423, - label = "CH3CHOH + HO2 <=> CH3CHO + OH + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CHOH + HO2 <=> CH3CHO + OH + OH""", -) - -entry( - index = 424, - label = "CH3CHOH <=> CH3CHO + H", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH3CHOH <=> CH3CHO + H""", -) - -entry( - index = 425, - label = "HOC2H4O2 <=> CH2O + CH2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'s^-1'), n=0, Ea=(24500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HOC2H4O2 <=> CH2O + CH2O + OH""", -) - -entry( - index = 426, - label = "C2H5 + HO2 <=> CH3CH2O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3CH2O + OH""", -) - -entry( - index = 427, - label = "CF3-CHF <=> CHF:CF2 + F", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = """The chemkin file reaction is CF3-CHF <=> CHF:CF2 + F""", -) - -entry( - index = 428, - label = "CH2F + H <=> CH2* + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + H <=> CH2* + HF""", -) - -entry( - index = 429, - label = "CH2F + H <=> CHF + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + H <=> CHF + H2""", -) - -entry( - index = 430, - label = "CHF3 + H <=> CH2F2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF3 + H <=> CH2F2 + F""", -) - -entry( - index = 431, - label = "CH + HF <=> CF + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH + HF <=> CF + H2""", -) - -entry( - index = 432, - label = "CO + F <=> CF:O", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 18.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CO + F <=> CF:O""", -) - -entry( - index = 433, - label = "CF:O + H <=> CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + H <=> CO + HF""", -) - -entry( - index = 434, - label = "CH2F + O <=> CHF:O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + O <=> CHF:O + H""", -) - -entry( - index = 435, - label = "CHF2 + O <=> CF2:O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + O <=> CF2:O + H""", -) - -entry( - index = 436, - label = "CF3 + O <=> CF2:O + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + O <=> CF2:O + F""", -) - -entry( - index = 437, - label = "CH2F + OH <=> CH2O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + OH <=> CH2O + HF""", -) - -entry( - index = 438, - label = "CHF2 + OH <=> CHF:O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + OH <=> CHF:O + HF""", -) - -entry( - index = 439, - label = "CF3 + OH <=> CF2:O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + OH <=> CF2:O + HF""", -) - -entry( - index = 440, - label = "CH2F + CF2 <=> CHF:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CHF:CF2 + H""", -) - -entry( - index = 441, - label = "CF:O + CHF2 <=> CF2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + CHF2 <=> CF2CO + HF""", -) - -entry( - index = 442, - label = "CF2CO + H <=> CHF2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2CO + H <=> CHF2 + CO""", -) - -entry( - index = 443, - label = "HF <=> H + F", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.12e+13,'cm^3/(mol*s)'), n=0, Ea=(99320,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is HF <=> H + F""", -) - -entry( - index = 444, - label = "CH3F <=> CH2* + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH3F <=> CH2* + HF""", -) - -entry( - index = 445, - label = "CHF + HF <=> CH2F2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF + HF <=> CH2F2""", -) - -entry( - index = 446, - label = "CHF3 <=> CF2 + HF", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.41e+30,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF3 <=> CF2 + HF""", -) - -entry( - index = 447, - label = "CF4 <=> CF3 + F", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CF4 <=> CF3 + F""", -) - -entry( - index = 448, - label = "CH2* + HF <=> CHF + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + HF <=> CHF + H2""", -) - -entry( - index = 449, - label = "CH3 + F <=> CH2* + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + F <=> CH2* + HF""", -) - -entry( - index = 450, - label = "CH3 + F <=> CH2F + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + F <=> CH2F + H""", -) - -entry( - index = 451, - label = "CHF + HF <=> CF2 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.77e+06,'cm^3/(mol*s)'), n=1.35, Ea=(17900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + HF <=> CF2 + H2""", -) - -entry( - index = 452, - label = "CHF2 + H <=> CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + H <=> CHF + HF""", -) - -entry( - index = 453, - label = "CHF2 + H <=> CF2 + H2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + H <=> CF2 + H2""", -) - -entry( - index = 454, - label = "CH2F + F <=> CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + F <=> CHF + HF""", -) - -entry( - index = 455, - label = "CF3 + H <=> CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + H <=> CF2 + HF""", -) - -entry( - index = 456, - label = "CHF2 + F <=> CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + F <=> CF2 + HF""", -) - -entry( - index = 457, - label = "CF4 + H <=> CHF3 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF4 + H <=> CHF3 + F""", -) - -entry( - index = 458, - label = "HCO + CH2F <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCO + CH2F <=> CH2CO + HF""", -) - -entry( - index = 459, - label = "HCO + CHF2 <=> CHFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CHFCO + HF""", -) - -entry( - index = 460, - label = "HCO + CF3 <=> CF2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCO + CF3 <=> CF2CO + HF""", -) - -entry( - index = 461, - label = "CH2F + O2 => CHF:O + O + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(28500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + O2 => CHF:O + O + H""", -) - -entry( - index = 462, - label = "CHF2 + O2 => CF2:O + O + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(16500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + O2 => CF2:O + O + H""", -) - -entry( - index = 463, - label = "CF3 + O2 <=> CF3O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + O2 <=> CF3O + O""", -) - -entry( - index = 464, - label = "CH2F + HO2 => CHF:O + OH + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + HO2 => CHF:O + OH + H""", -) - -entry( - index = 465, - label = "CHF2 + HO2 => CF2:O + OH + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + HO2 => CF2:O + OH + H""", -) - -entry( - index = 466, - label = "CF3 + HO2 <=> CF3O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", -) - -entry( - index = 467, - label = "CF3O <=> CF2:O + F", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CF3O <=> CF2:O + F""", -) - -entry( - index = 468, - label = "CF3O + H2 => CF2:O + HF + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + H2 => CF2:O + HF + H""", -) - -entry( - index = 469, - label = "CF3O + H2O => CF2:O + HF + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + H2O => CF2:O + HF + OH""", -) - -entry( - index = 470, - label = "CF3O + CH4 => CF2:O + HF + CH3", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + CH4 => CF2:O + HF + CH3""", -) - -entry( - index = 471, - label = "CF3O + C2H6 => CF2:O + HF + C2H5", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + C2H6 => CF2:O + HF + C2H5""", -) - -entry( - index = 472, - label = "CF3O + C2H4 => CF2:O + HF + C2H3", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + C2H4 => CF2:O + HF + C2H3""", -) - -entry( - index = 473, - label = "CF3O + C2H2 => CF2:O + CH2:CF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + C2H2 => CF2:O + CH2:CF""", -) - -entry( - index = 474, - label = "CF3O + CH2O => CF2:O + HF + HCO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + CH2O => CF2:O + HF + HCO""", -) - -entry( - index = 475, - label = "CF3O + HCO => CF2:O + HF + CO", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + HCO => CF2:O + HF + CO""", -) - -entry( - index = 476, - label = "CHF + O2 <=> CHF:O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(16500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + O2 <=> CHF:O + O""", -) - -entry( - index = 477, - label = "CF2 + O2 <=> CF2:O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + O2 <=> CF2:O + O""", -) - -entry( - index = 478, - label = "CHF + O <=> CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + O <=> CO + HF""", -) - -entry( - index = 479, - label = "CF2 + O <=> CF:O + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + O <=> CF:O + F""", -) - -entry( - index = 480, - label = "CHF + OH <=> CHF:O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + OH <=> CHF:O + H""", -) - -entry( - index = 481, - label = "CF2 + OH <=> CF2:O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + OH <=> CF2:O + H""", -) - -entry( - index = 482, - label = "CHF + OH <=> HCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + OH <=> HCO + HF""", -) - -entry( - index = 483, - label = "CF2 + OH <=> CF:O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + OH <=> CF:O + HF""", -) - -entry( - index = 484, - label = "CHF + HO2 <=> CHF:O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + HO2 <=> CHF:O + OH""", -) - -entry( - index = 485, - label = "CF2 + HO2 <=> CF2:O + OH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CF2:O + OH""", -) - -entry( - index = 486, - label = "CHF + HO2 <=> CH2F + O2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + HO2 <=> CH2F + O2""", -) - -entry( - index = 487, - label = "CF2 + HO2 <=> CHF2 + O2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CHF2 + O2""", -) - -entry( - index = 488, - label = "CHF + H2O <=> CH2O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + H2O <=> CH2O + HF""", -) - -entry( - index = 489, - label = "CF2 + H2O <=> CHF:O + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + H2O <=> CHF:O + HF""", -) - -entry( - index = 490, - label = "CF2 <=> CF + F", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CF2 <=> CF + F""", -) - -entry( - index = 491, - label = "CH2O + CHF <=> HCO + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2O + CHF <=> HCO + CH2F""", -) - -entry( - index = 492, - label = "CH2O + CHF <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2O + CHF <=> CH2CO + HF""", -) - -entry( - index = 493, - label = "CH2O + CF2 <=> HCO + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2O + CF2 <=> HCO + CHF2""", -) - -entry( - index = 494, - label = "CH2O + CF2 <=> CHFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2O + CF2 <=> CHFCO + HF""", -) - -entry( - index = 495, - label = "HCO + CHF <=> CO + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCO + CHF <=> CO + CH2F""", -) - -entry( - index = 496, - label = "HCO + CF2 <=> CO + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCO + CF2 <=> CO + CHF2""", -) - -entry( - index = 497, - label = "CF + O2 <=> CF:O + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + O2 <=> CF:O + O""", -) - -entry( - index = 498, - label = "CF + H2O <=> CHF:O + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + H2O <=> CHF:O + H""", -) - -entry( - index = 499, - label = "CF + H <=> C + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + H <=> C + HF""", -) - -entry( - index = 500, - label = "CF + O <=> CO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + O <=> CO + F""", -) - -entry( - index = 501, - label = "CF + OH <=> CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + OH <=> CO + HF""", -) - -entry( - index = 502, - label = "CF + HO2 => CF:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + HO2 => CF:O + OH""", -) - -entry( - index = 503, - label = "CF + CH3 => CH2:CF + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + CH3 => CH2:CF + H""", -) - -entry( - index = 504, - label = "CF + C2H3 => C2HF + CH2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + C2H3 => C2HF + CH2""", -) - -entry( - index = 505, - label = "CF + CH2 => C2HF + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + CH2 => C2HF + H""", -) - -entry( - index = 506, - label = "CF + CH2* => C2HF + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + CH2* => C2HF + H""", -) - -entry( - index = 507, - label = "CF + CH4 => CH2:CHF + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + CH4 => CH2:CHF + H""", -) - -entry( - index = 508, - label = "CF + C2H4 => C2H2 + CH2F", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF + C2H4 => C2H2 + CH2F""", -) - -entry( - index = 509, - label = "CHF:O <=> CO + HF", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF:O <=> CO + HF""", -) - -entry( - index = 510, - label = "CF2:O + H <=> CF:O + HF", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CF2:O + H <=> CF:O + HF""", -) - -entry( - index = 511, - label = "CF2:O + H2O => CO2 + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:O + H2O => CO2 + HF + HF""", -) - -entry( - index = 512, - label = "CF2:O + OH => CO2 + F + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:O + OH => CO2 + F + HF""", -) - -entry( - index = 513, - label = "CF:O + O <=> CO2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + O <=> CO2 + F""", -) - -entry( - index = 514, - label = "CF:O + OH <=> CO2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + OH <=> CO2 + HF""", -) - -entry( - index = 515, - label = "CF:O + HO2 => CO2 + F + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + HO2 => CO2 + F + OH""", -) - -entry( - index = 516, - label = "CF:O + CH3 <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + CH3 <=> CH2CO + HF""", -) - -entry( - index = 517, - label = "CF:O + CH2F <=> CHFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + CH2F <=> CHFCO + HF""", -) - -entry( - index = 518, - label = "CF:O + CF:O <=> CO + CF2:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + CF:O <=> CO + CF2:O""", -) - -entry( - index = 519, - label = "CH3-CHF + H <=> C2H4 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CHF + H <=> C2H4 + HF""", -) - -entry( - index = 520, - label = "CH3-CF2 + H <=> CH2:CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH2:CHF + HF""", -) - -entry( - index = 521, - label = "CHF2-CHF + H <=> CH2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2:CF2 + HF""", -) - -entry( - index = 522, - label = "CH2F-CF2 + H <=> CHF:CHF[Z] + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF:CHF[Z] + HF""", -) - -entry( - index = 523, - label = "CH2F-CH2 + H <=> CH3 + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3 + CH2F""", -) - -entry( - index = 524, - label = "CH3-CHF + H <=> CH3 + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3 + CH2F""", -) - -entry( - index = 525, - label = "CH2F-CHF + H <=> CH2F + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F + CH2F""", -) - -entry( - index = 526, - label = "CHF2-CH2 + H <=> CH3 + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", -) - -entry( - index = 527, - label = "CH3-CF2 + H <=> CH3 + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", -) - -entry( - index = 528, - label = "CHF2-CHF + H <=> CH2F + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F + CHF2""", -) - -entry( - index = 529, - label = "CH2F-CF2 + H <=> CH2F + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F + CHF2""", -) - -entry( - index = 530, - label = "CF3-CH2 + H <=> CH3 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3 + CF3""", -) - -entry( - index = 531, - label = "CF3-CHF + H <=> CF3 + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", -) - -entry( - index = 532, - label = "CHF2-CF2 + H <=> CHF2 + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2 + CHF2""", -) - -entry( - index = 533, - label = "CF3-CF2 + H <=> CHF2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2 + CF3""", -) - -entry( - index = 534, - label = "CH3 + CH2F <=> C2H4 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CH2F <=> C2H4 + HF""", -) - -entry( - index = 535, - label = "CH2F + CH2F <=> CH2:CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2:CHF + HF""", -) - -entry( - index = 536, - label = "CH3 + CHF2 <=> CH2:CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH2:CHF + HF""", -) - -entry( - index = 537, - label = "CH2F + CHF2 <=> CHF:CHF[Z] + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CHF:CHF[Z] + HF""", -) - -entry( - index = 538, - label = "CH2F + CHF2 <=> CH2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2:CF2 + HF""", -) - -entry( - index = 539, - label = "CH3 + CF3 <=> CH2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH2:CF2 + HF""", -) - -entry( - index = 540, - label = "CHF2 + CHF2 <=> CHF:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF:CF2 + HF""", -) - -entry( - index = 541, - label = "CHF2 + CF3 <=> CF2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CF2:CF2 + HF""", -) - -entry( - index = 542, - label = "CF3 + CF3 <=> CF3-CF3", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", -) - -entry( - index = 543, - label = "CH2F-CH2 + H <=> CH3-CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CHF + H""", -) - -entry( - index = 544, - label = "CHF2-CH2 + H <=> CH3-CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", -) - -entry( - index = 545, - label = "CH2F-CF2 + H <=> CHF2-CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF2-CHF + H""", -) - -entry( - index = 546, - label = "CH3F + CH2* <=> C2H4 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3F + CH2* <=> C2H4 + HF""", -) - -entry( - index = 547, - label = "CH2F2 + CH2* <=> CH2:CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F2 + CH2* <=> CH2:CHF + HF""", -) - -entry( - index = 548, - label = "CHF3 + CH2* <=> CH2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF3 + CH2* <=> CH2:CF2 + HF""", -) - -entry( - index = 549, - label = "CF4 + CH2* <=> CHF:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF4 + CH2* <=> CHF:CF2 + HF""", -) - -entry( - index = 550, - label = "CH4 + CHF <=> C2H4 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH4 + CHF <=> C2H4 + HF""", -) - -entry( - index = 551, - label = "CH3F + CHF <=> CH2:CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3F + CHF <=> CH2:CHF + HF""", -) - -entry( - index = 552, - label = "CH2F2 + CHF <=> CH2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CH2:CF2 + HF""", -) - -entry( - index = 553, - label = "CH2F2 + CHF <=> CHF:CHF[Z] + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CHF:CHF[Z] + HF""", -) - -entry( - index = 554, - label = "CHF3 + CHF <=> CHF:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF3 + CHF <=> CHF:CF2 + HF""", -) - -entry( - index = 555, - label = "CF4 + CHF <=> CF2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF4 + CHF <=> CF2:CF2 + HF""", -) - -entry( - index = 556, - label = "CH4 + CF2 <=> CH2:CHF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH4 + CF2 <=> CH2:CHF + HF""", -) - -entry( - index = 557, - label = "CH3F + CF2 <=> CH2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CH2:CF2 + HF""", -) - -entry( - index = 558, - label = "CH3F + CF2 <=> CHF:CHF[Z] + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CHF:CHF[Z] + HF""", -) - -entry( - index = 559, - label = "CH2F2 + CF2 <=> CHF:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F2 + CF2 <=> CHF:CF2 + HF""", -) - -entry( - index = 560, - label = "CHF3 + CF2 <=> CF2:CF2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF3 + CF2 <=> CF2:CF2 + HF""", -) - -entry( - index = 561, - label = "CH3 + CH2F <=> CH4 + CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH4 + CHF""", -) - -entry( - index = 562, - label = "CH2F + CH2F <=> CH3F + CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH3F + CHF""", -) - -entry( - index = 563, - label = "CHF2 + CH2F <=> CH2F2 + CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CH2F <=> CH2F2 + CHF""", -) - -entry( - index = 564, - label = "CF3 + CH2F <=> CHF3 + CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + CH2F <=> CHF3 + CHF""", -) - -entry( - index = 565, - label = "CH3 + CHF2 <=> CH4 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH4 + CF2""", -) - -entry( - index = 566, - label = "CH2F + CHF2 <=> CH3F + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH3F + CF2""", -) - -entry( - index = 567, - label = "CHF2 + CHF2 <=> CH2F2 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CH2F2 + CF2""", -) - -entry( - index = 568, - label = "CF3 + CHF2 <=> CHF3 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + CHF2 <=> CHF3 + CF2""", -) - -entry( - index = 569, - label = "CF3-CH2 + O2 => CF3 + CH2O + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CH2 + O2 => CF3 + CH2O + O""", -) - -entry( - index = 570, - label = "CF3-CHF + O2 => CF3 + CHF:O + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CHF + O2 => CF3 + CHF:O + O""", -) - -entry( - index = 571, - label = "CF3-CF2 + O2 => CF3 + CF2:O + O", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2:O + O""", -) - -entry( - index = 572, - label = "CH2F-CH2 + O <=> CH2CO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2CO + HF + H""", -) - -entry( - index = 573, - label = "CHF2-CH2 + O <=> CHFCO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CHFCO + HF + H""", -) - -entry( - index = 574, - label = "CF3-CH2 + O <=> CF2CO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CF2CO + HF + H""", -) - -entry( - index = 575, - label = "CH3-CHF + O <=> CH2CO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CH2CO + HF + H""", -) - -entry( - index = 576, - label = "CH2F-CHF + O <=> CHFCO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHFCO + HF + H""", -) - -entry( - index = 577, - label = "CHF2-CHF + O <=> CF2CO + HF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CF2CO + HF + H""", -) - -entry( - index = 578, - label = "CF3-CHF + O => CF3 + CF:O + H", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CHF + O => CF3 + CF:O + H""", -) - -entry( - index = 579, - label = "CH3-CF2 + O <=> CH2CO + HF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CH2CO + HF + F""", -) - -entry( - index = 580, - label = "CH2F-CF2 + O <=> CHFCO + HF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CHFCO + HF + F""", -) - -entry( - index = 581, - label = "CHF2-CF2 + O <=> CF2CO + HF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2CO + HF + F""", -) - -entry( - index = 582, - label = "CF3-CF2 + O => CF3 + CF:O + F", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 + O => CF3 + CF:O + F""", -) - -entry( - index = 583, - label = "CH2F-CH2 + O <=> CH2O + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2O + CH2F""", -) - -entry( - index = 584, - label = "CHF2-CH2 + O <=> CH2O + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", -) - -entry( - index = 585, - label = "CF3-CH2 + O <=> CH2O + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CH2O + CF3""", -) - -entry( - index = 586, - label = "CH3-CHF + O <=> CHF:O + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CHF:O + CH3""", -) - -entry( - index = 587, - label = "CH2F-CHF + O <=> CHF:O + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHF:O + CH2F""", -) - -entry( - index = 588, - label = "CHF2-CHF + O <=> CHF:O + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CHF:O + CHF2""", -) - -entry( - index = 589, - label = "CF3-CHF + O <=> CHF:O + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CHF + O <=> CHF:O + CF3""", -) - -entry( - index = 590, - label = "CH3-CF2 + O <=> CF2:O + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CF2:O + CH3""", -) - -entry( - index = 591, - label = "CH2F-CF2 + O <=> CF2:O + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CF2:O + CH2F""", -) - -entry( - index = 592, - label = "CHF2-CF2 + O <=> CF2:O + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2:O + CHF2""", -) - -entry( - index = 593, - label = "CF3-CF2 + O <=> CF2:O + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 + O <=> CF2:O + CF3""", -) - -entry( - index = 594, - label = "CH2F-CH2 + OH => CH2CO + HF + H2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CH2 + OH => CH2CO + HF + H2""", -) - -entry( - index = 595, - label = "CHF2-CH2 + OH => CHFCO + HF + H2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CH2 + OH => CHFCO + HF + H2""", -) - -entry( - index = 596, - label = "CF3-CH2 + OH => CF2CO + HF + H2", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CH2 + OH => CF2CO + HF + H2""", -) - -entry( - index = 597, - label = "CH3-CHF + OH => CH2CO + H2 + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CHF + OH => CH2CO + H2 + HF""", -) - -entry( - index = 598, - label = "CH2F-CHF + OH => CH2CO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CHF + OH => CH2CO + HF + HF""", -) - -entry( - index = 599, - label = "CHF2-CHF + OH => CHFCO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CHF + OH => CHFCO + HF + HF""", -) - -entry( - index = 600, - label = "CF3-CHF + OH => CF2CO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CHF + OH => CF2CO + HF + HF""", -) - -entry( - index = 601, - label = "CH3-CF2 + OH => CH2CO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CF2 + OH => CH2CO + HF + HF""", -) - -entry( - index = 602, - label = "CH2F-CF2 + OH => CHFCO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CF2 + OH => CHFCO + HF + HF""", -) - -entry( - index = 603, - label = "CHF2-CF2 + OH => CF2CO + HF + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CF2 + OH => CF2CO + HF + HF""", -) - -entry( - index = 604, - label = "CF3-CF2 + OH => CF3 + CF:O + HF", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 + OH => CF3 + CF:O + HF""", -) - -entry( - index = 605, - label = "CH3-CHF + HO2 => CH3 + CHF:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CHF + HO2 => CH3 + CHF:O + OH""", -) - -entry( - index = 606, - label = "CH3-CF2 + HO2 => CH3 + CF2:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 => CH3 + CF2:O + OH""", -) - -entry( - index = 607, - label = "CH2F-CH2 + HO2 => CH2F + CH2O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 => CH2F + CH2O + OH""", -) - -entry( - index = 608, - label = "CH2F-CHF + HO2 => CH2F + CHF:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 => CH2F + CHF:O + OH""", -) - -entry( - index = 609, - label = "CH2F-CF2 + HO2 => CH2F + CF2:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 => CH2F + CF2:O + OH""", -) - -entry( - index = 610, - label = "CHF2-CH2 + HO2 => CHF2 + CH2O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 => CHF2 + CH2O + OH""", -) - -entry( - index = 611, - label = "CHF2-CHF + HO2 => CHF2 + CHF:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 => CHF2 + CHF:O + OH""", -) - -entry( - index = 612, - label = "CHF2-CF2 + HO2 => CHF2 + CF2:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 => CHF2 + CF2:O + OH""", -) - -entry( - index = 613, - label = "CF3-CH2 + HO2 => CF3 + CH2O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 => CF3 + CH2O + OH""", -) - -entry( - index = 614, - label = "CF3-CHF + HO2 => CF3 + CHF:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CHF + HO2 => CF3 + CHF:O + OH""", -) - -entry( - index = 615, - label = "CF3-CF2 + HO2 => CF3 + CF2:O + OH", - degeneracy = 1.0, - reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 => CF3 + CF2:O + OH""", -) - -entry( - index = 616, - label = "CH2:CHF <=> C2H2 + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.2e+15,'cm^3/(mol*s)'), n=1, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2:CHF <=> C2H2 + HF""", -) - -entry( - index = 617, - label = "CH2:CF2 <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2:CF2 <=> C2HF + HF""", -) - -entry( - index = 618, - label = "CHF:CHF[Z] <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF:CHF[Z] <=> C2HF + HF""", -) - -entry( - index = 619, - label = "CHF:CF2 <=> C2F2 + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF:CF2 <=> C2F2 + HF""", -) - -entry( - index = 620, - label = "CH2* + CHF <=> C2H2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CHF <=> C2H2 + HF""", -) - -entry( - index = 621, - label = "CH2* + CF2 <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CF2 <=> C2HF + HF""", -) - -entry( - index = 622, - label = "CHF + CHF <=> C2HF + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + CHF <=> C2HF + HF""", -) - -entry( - index = 623, - label = "CHF + CF2 <=> C2F2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", -) - -entry( - index = 624, - label = "CH2* + CHF <=> CH2:CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CHF""", -) - -entry( - index = 625, - label = "CH2* + CF2 <=> CH2:CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CH2:CF2""", -) - -entry( - index = 626, - label = "CHF + CHF <=> CHF:CHF[Z]", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CHF[Z]""", -) - -entry( - index = 627, - label = "CHF + CF2 <=> CHF:CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + CF2 <=> CHF:CF2""", -) - -entry( - index = 628, - label = "CH2* + CHF <=> CH2:CF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CF + H""", -) - -entry( - index = 629, - label = "CH2* + CHF <=> CHF:CH[Z] + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CHF <=> CHF:CH[Z] + H""", -) - -entry( - index = 630, - label = "CH2* + CF2 <=> CF2:CH + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CF2:CH + H""", -) - -entry( - index = 631, - label = "CHF + CHF <=> CHF:CF[Z] + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CF[Z] + H""", -) - -entry( - index = 632, - label = "CHF + CF2 <=> CF2:CF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF + CF2 <=> CF2:CF + H""", -) - -entry( - index = 633, - label = "CH2:CF + H <=> C2H2 + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CF + H <=> C2H2 + HF""", -) - -entry( - index = 634, - label = "CF2:CF2 <=> CF2 + CF2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CF2:CF2 <=> CF2 + CF2""", -) - -entry( - index = 635, - label = "CH2:CHF + H <=> CH2F-CH2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2F-CH2""", -) - -entry( - index = 636, - label = "CH2:CHF + H <=> CH3-CHF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH3-CHF""", -) - -entry( - index = 637, - label = "CH2:CF2 + H <=> CHF2-CH2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CHF2-CH2""", -) - -entry( - index = 638, - label = "CH2:CF2 + H <=> CH3-CF2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CH3-CF2""", -) - -entry( - index = 639, - label = "CHF:CHF[Z] + H <=> CH2F-CHF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CH2F-CHF""", -) - -entry( - index = 640, - label = "CHF:CF2 + H <=> CHF2-CHF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CHF2-CHF""", -) - -entry( - index = 641, - label = "CHF:CF2 + H <=> CH2F-CF2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CH2F-CF2""", -) - -entry( - index = 642, - label = "CF2:CF2 + H <=> CHF2-CF2", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CF2:CF2 + H <=> CHF2-CF2""", -) - -entry( - index = 643, - label = "C2H4 + F <=> CH2:CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.52e+14,'cm^3/(mol*s)'), n=0, Ea=(1198,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2H4 + F <=> CH2:CHF + H""", -) - -entry( - index = 644, - label = "CH2:CHF + F <=> CH2:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CH2:CF2 + H""", -) - -entry( - index = 645, - label = "CH2:CHF + F <=> CHF:CHF[Z] + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CHF:CHF[Z] + H""", -) - -entry( - index = 646, - label = "CHF:CHF[Z] + F <=> CHF:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CHF[Z] + F <=> CHF:CF2 + H""", -) - -entry( - index = 647, - label = "CHF:CF2 + F <=> CF2:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF2 + F <=> CF2:CF2 + H""", -) - -entry( - index = 648, - label = "CH2:CHF + O <=> CH2F + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH2F + HCO""", -) - -entry( - index = 649, - label = "CHF:CHF[Z] + O <=> CH2F + CF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CHF[Z] + O <=> CH2F + CF:O""", -) - -entry( - index = 650, - label = "CH2:CF2 + O <=> CHF2 + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CF2 + O <=> CHF2 + HCO""", -) - -entry( - index = 651, - label = "CHF:CF2 + O <=> CHF2 + CF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF2 + CF:O""", -) - -entry( - index = 652, - label = "CHF:CF2 + O <=> CF2 + CHF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CF2 + CHF:O""", -) - -entry( - index = 653, - label = "CHF:CF2 + O <=> CHF + CF2:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF + CF2:O""", -) - -entry( - index = 654, - label = "CF2:CF2 + O <=> CF2 + CF2:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:CF2 + O <=> CF2 + CF2:O""", -) - -entry( - index = 655, - label = "CH2:CHF + O <=> CH3 + CF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH3 + CF:O""", -) - -entry( - index = 656, - label = "CHF:CF2 + OH <=> CF2:O + CH2F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:O + CH2F""", -) - -entry( - index = 657, - label = "CHF:CF2 + OH <=> CHF:O + CHF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CHF:O + CHF2""", -) - -entry( - index = 658, - label = "CH2:CF + O2 <=> CH2O + CF:O", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH2:CF + O2 <=> CH2O + CF:O""", -) - -entry( - index = 659, - label = "CHF:CH[Z] + O2 <=> CHF:O + HCO", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CHF:CH[Z] + O2 <=> CHF:O + HCO""", -) - -entry( - index = 660, - label = "CHF:CF[Z] + O2 <=> CHF:O + CF:O", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CHF:CF[Z] + O2 <=> CHF:O + CF:O""", -) - -entry( - index = 661, - label = "CF2:CH + O2 <=> CF2:O + HCO", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CF2:CH + O2 <=> CF2:O + HCO""", -) - -entry( - index = 662, - label = "CF2:CF + O2 <=> CF2:O + CF:O", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CF2:CF + O2 <=> CF2:O + CF:O""", -) - -entry( - index = 663, - label = "CH2:CF + O <=> CH2CO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CF + O <=> CH2CO + F""", -) - -entry( - index = 664, - label = "CHF:CH[Z] + O <=> CHFCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CH[Z] + O <=> CHFCO + H""", -) - -entry( - index = 665, - label = "CHF:CF[Z] + O <=> CHFCO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF[Z] + O <=> CHFCO + F""", -) - -entry( - index = 666, - label = "CF2:CH + O <=> CF2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:CH + O <=> CF2CO + H""", -) - -entry( - index = 667, - label = "CF2:CF + O <=> CF2CO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:CF + O <=> CF2CO + F""", -) - -entry( - index = 668, - label = "CH2:CF + OH <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH2CO + HF""", -) - -entry( - index = 669, - label = "CHF:CH[Z] + OH <=> CH2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2CO + HF""", -) - -entry( - index = 670, - label = "CHF:CF[Z] + OH <=> CHFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CHFCO + HF""", -) - -entry( - index = 671, - label = "CF2:CF + OH <=> CF2CO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CF2CO + HF""", -) - -entry( - index = 672, - label = "CH2:CF + OH <=> CH3 + CF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH3 + CF:O""", -) - -entry( - index = 673, - label = "CHF:CH[Z] + OH <=> CH2F + HCO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2F + HCO""", -) - -entry( - index = 674, - label = "CHF:CF[Z] + OH <=> CH2F + CF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CH2F + CF:O""", -) - -entry( - index = 675, - label = "CF2:CF + OH <=> CHF2 + CF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CHF2 + CF:O""", -) - -entry( - index = 676, - label = "C2HF + H <=> CH2:CF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2HF + H <=> CH2:CF""", -) - -entry( - index = 677, - label = "C2HF + H <=> CHF:CH[Z]", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2HF + H <=> CHF:CH[Z]""", -) - -entry( - index = 678, - label = "C2F2 + H <=> CHF:CF[Z]", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is C2F2 + H <=> CHF:CF[Z]""", -) - -entry( - index = 679, - label = "C2HF + O <=> CFCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2HF + O <=> CFCO + H""", -) - -entry( - index = 680, - label = "C2F2 + O <=> CFCO + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2F2 + O <=> CFCO + F""", -) - -entry( - index = 681, - label = "C2HF + OH <=> CHFCO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2HF + OH <=> CHFCO + H""", -) - -entry( - index = 682, - label = "C2HF + OH <=> CH2F + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2HF + OH <=> CH2F + CO""", -) - -entry( - index = 683, - label = "C2HF + OH <=> HCCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2HF + OH <=> HCCO + HF""", -) - -entry( - index = 684, - label = "C2F2 + OH <=> CF2CO + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2F2 + OH <=> CF2CO + H""", -) - -entry( - index = 685, - label = "C2F2 + OH <=> CFCO + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C2F2 + OH <=> CFCO + HF""", -) - -entry( - index = 686, - label = "CH2F + CH2 <=> CH2:CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CH2 <=> CH2:CHF + H""", -) - -entry( - index = 687, - label = "CH2F + CH2 <=> C2H4 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CH2 <=> C2H4 + F""", -) - -entry( - index = 688, - label = "CHF2 + CH2 <=> CH2:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CF2 + H""", -) - -entry( - index = 689, - label = "CHF2 + CH2 <=> CH2:CHF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CHF + F""", -) - -entry( - index = 690, - label = "CF3 + CH2 <=> CH2:CF2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + CH2 <=> CH2:CF2 + F""", -) - -entry( - index = 691, - label = "CH2F + CH2* <=> CH2:CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CH2* <=> CH2:CHF + H""", -) - -entry( - index = 692, - label = "CH2F + CH2* <=> C2H4 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CH2* <=> C2H4 + F""", -) - -entry( - index = 693, - label = "CHF2 + CH2* <=> CH2:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CH2* <=> CH2:CF2 + H""", -) - -entry( - index = 694, - label = "CHF2 + CH2* <=> CH2:CHF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CH2* <=> CH2:CHF + F""", -) - -entry( - index = 695, - label = "CF3 + CH2* <=> CH2:CF2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + CH2* <=> CH2:CF2 + F""", -) - -entry( - index = 696, - label = "CH3 + CHF <=> CH2:CHF + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CHF <=> CH2:CHF + H""", -) - -entry( - index = 697, - label = "CH2F + CHF <=> CHF:CHF[Z] + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CHF <=> CHF:CHF[Z] + H""", -) - -entry( - index = 698, - label = "CH2F + CHF <=> CH2:CHF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CHF <=> CH2:CHF + F""", -) - -entry( - index = 699, - label = "CHF2 + CHF <=> CHF:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CF2 + H""", -) - -entry( - index = 700, - label = "CHF2 + CHF <=> CHF:CHF[Z] + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CHF[Z] + F""", -) - -entry( - index = 701, - label = "CF3 + CHF <=> CHF:CF2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3 + CHF <=> CHF:CF2 + F""", -) - -entry( - index = 702, - label = "CH3 + CF2 <=> CH2:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3 + CF2 <=> CH2:CF2 + H""", -) - -entry( - index = 703, - label = "CH2F + CF2 <=> CH2:CF2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CH2:CF2 + F""", -) - -entry( - index = 704, - label = "CHF2 + CF2 <=> CF2:CF2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CF2:CF2 + H""", -) - -entry( - index = 705, - label = "CHF2 + CF2 <=> CHF:CF2 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CHF:CF2 + F""", -) - -entry( - index = 706, - label = "CHFCO + H <=> CH2F + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHFCO + H <=> CH2F + CO""", -) - -entry( - index = 707, - label = "CHFCO + O <=> CHF:O + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHFCO + O <=> CHF:O + CO""", -) - -entry( - index = 708, - label = "CF2CO + O <=> CF2:O + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2CO + O <=> CF2:O + CO""", -) - -entry( - index = 709, - label = "CFCO + H <=> CHF + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CFCO + H <=> CHF + CO""", -) - -entry( - index = 710, - label = "CFCO + O <=> CF:O + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CFCO + O <=> CF:O + CO""", -) - -entry( - index = 711, - label = "HCCO + F <=> CHF + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is HCCO + F <=> CHF + CO""", -) - -entry( - index = 712, - label = "CFCO + F <=> CF2 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CFCO + F <=> CF2 + CO""", -) - -entry( - index = 713, - label = "CF2:CF2 + F <=> CF3 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:CF2 + F <=> CF3 + CF2""", -) - -entry( - index = 714, - label = "CHF:CF[Z] + F <=> CHF + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CHF:CF[Z] + F <=> CHF + CF2""", -) - -entry( - index = 715, - label = "CF2:CF + F <=> CF2 + CF2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2:CF + F <=> CF2 + CF2""", -) - -entry( - index = 716, - label = "CF3CO <=> CF3 + CO", - degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), - shortDesc = """The chemkin file reaction is CF3CO <=> CF3 + CO""", -) - -entry( - index = 717, - label = "CF3CHO <=> CF2CO + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = """The chemkin file reaction is CF3CHO <=> CF2CO + HF""", -) - -entry( - index = 718, - label = "CF3CHO <=> CF3 + HCO", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = """The chemkin file reaction is CF3CHO <=> CF3 + HCO""", -) - -entry( - index = 719, - label = "CF3COF <=> CF3 + CF:O", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = """The chemkin file reaction is CF3COF <=> CF3 + CF:O""", -) - -entry( - index = 720, - label = "CF3CO + F <=> CF3 + CF:O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CO + F <=> CF3 + CF:O""", -) - -entry( - index = 721, - label = "CF3CO + F <=> CF4 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CO + F <=> CF4 + CO""", -) - -entry( - index = 722, - label = "CF3 <=> CF2 + F", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), - shortDesc = """The chemkin file reaction is CF3 <=> CF2 + F""", -) - -entry( - index = 723, - label = "CF3-CF2 <=> CF2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", -) - -entry( - index = 724, - label = "CF3-CF2 + F <=> CF3 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", -) - -entry( - index = 725, - label = "CF3O + CO <=> CO2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", -) - -entry( - index = 726, - label = "CF:O + CF2 <=> CF3 + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF:O + CF2 <=> CF3 + CO""", -) - -entry( - index = 727, - label = "F + F <=> F2", - degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.68e+10,'cm^6/(mol^2*s)'), n=1, Ea=(6339,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is F + F <=> F2""", -) - -entry( - index = 728, - label = "CF2 + F2 <=> CF3 + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF2 + F2 <=> CF3 + F""", -) - -entry( - index = 729, - label = "H2 + F2 <=> HF + F + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is H2 + F2 <=> HF + F + H""", -) - -entry( - index = 730, - label = "C + F2 <=> CF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is C + F2 <=> CF + F""", -) - -entry( - index = 731, - label = "CH4 + F2 <=> CH3 + HF + F", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH4 + F2 <=> CH3 + HF + F""", -) - -entry( - index = 732, - label = "OH + F2 <=> HF + F + O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is OH + F2 <=> HF + F + O""", -) - -entry( - index = 733, - label = "CF3CHCH2 + OH <=> CF3COCH3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CF3COCH3 + H""", -) - -entry( - index = 734, - label = "CF3CHCH2 + H <=> C2H4 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CHCH2 + H <=> C2H4 + CF3""", -) - -entry( - index = 735, - label = "CF3CHCH2 + O <=> CH3CO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CHCH2 + O <=> CH3CO + CF3""", -) - -entry( - index = 736, - label = "CF3CHCH2 + OH <=> CH3CHO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CH3CHO + CF3""", -) - -entry( - index = 737, - label = "CF3CHCH2 + CH3 <=> C3H6 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CHCH2 + CH3 <=> C3H6 + CF3""", -) - -entry( - index = 738, - label = "CF3CCH2 <=> C2H2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH2 <=> C2H2 + CF3""", -) - -entry( - index = 739, - label = "CF3CCH2 + H <=> C2H3 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH2 + H <=> C2H3 + CF3""", -) - -entry( - index = 740, - label = "CF3CCH2 + O <=> CH2CO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CH2CO + CF3""", -) - -entry( - index = 741, - label = "CF3CCH2 + OH <=> CH2CO + CF3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CH2CO + CF3 + H""", -) - -entry( - index = 742, - label = "CF3CCH2 + CH3 <=> CH3CCH2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH2 + CH3 <=> CH3CCH2 + CF3""", -) - -entry( - index = 743, - label = "CF3CCH + H <=> C2H2 + CF3", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.72e+12,'cm^3/(mol*s)'), n=1.74, Ea=(7700,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CF3CCH + H <=> C2H2 + CF3""", - allow_max_rate_violation=True, -) - -entry( - index = 744, - label = "CF3CCH + O <=> HCCO + CF3", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(2010,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CF3CCH + O <=> HCCO + CF3""", -) - -entry( - index = 745, - label = "CF3CCH + OH <=> CH2CO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH + OH <=> CH2CO + CF3""", -) - -entry( - index = 746, - label = "CF3CCH + CH3 <=> pC3H4 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH + CH3 <=> pC3H4 + CF3""", -) - -entry( - index = 747, - label = "CF3COCH3 + H <=> CH2CO + H2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3COCH3 + H <=> CH2CO + H2 + CF3""", -) - -entry( - index = 748, - label = "CF3COCH3 + OH <=> CH2CO + H2O + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3COCH3 + OH <=> CH2CO + H2O + CF3""", -) - -entry( - index = 749, - label = "CF3COCH3 + F <=> HF + CH2CO + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3COCH3 + F <=> HF + CH2CO + CF3""", -) - -entry( - index = 750, - label = "CF3CCH + F <=> CF3 + C2HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH + F <=> CF3 + C2HF""", -) - -entry( - index = 751, - label = "CH2:CF + CF3 <=> CH2CFCF3", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.812e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.526e+18,'cm^6/(mol^2*s)'), n=-14.527, Ea=(9004,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH2:CF + CF3 <=> CH2CFCF3""", -) - -entry( - index = 752, - label = "CH2CFCF3 <=> CF3CCH + HF", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.568e+10,'s^-1'), n=1.209, Ea=(79606,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.663e+47,'cm^3/(mol*s)'), n=-15.43, Ea=(88107,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH2CFCF3 <=> CF3CCH + HF""", -) - -entry( - index = 753, - label = "CH2:CF + CF3 <=> CF3CCH + HF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.18e+13,'cm^3/(mol*s)'), n=0, Ea=(5880,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2:CF + CF3 <=> CF3CCH + HF""", -) - -entry( - index = 754, - label = "CH2CFCF3 + H <=> E-CHCFCF3 + H2", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.197e+14,'cm^3/(mol*s)'), n=0, Ea=(20230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.188e+13,'cm^3/(mol*s)'), n=0, Ea=(21367,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> E-CHCFCF3 + H2""", -) - -entry( - index = 755, - label = "CH2CFCF3 + F <=> E-CHCFCF3 + HF", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.363e+13,'cm^3/(mol*s)'), n=0, Ea=(3498,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.319e+13,'cm^3/(mol*s)'), n=0, Ea=(4207,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH2CFCF3 + F <=> E-CHCFCF3 + HF""", -) - -entry( - index = 756, - label = "CH2CFCF3 + CH3 <=> E-CHCFCF3 + CH4", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.898e+13,'cm^3/(mol*s)'), n=0, Ea=(20905,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.078e+12,'cm^3/(mol*s)'), n=0, Ea=(21617,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH2CFCF3 + CH3 <=> E-CHCFCF3 + CH4""", -) - -entry( - index = 757, - label = "CH2CFCF3 + CF3 <=> E-CHCFCF3 + CHF3", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.181e+12,'cm^3/(mol*s)'), n=0, Ea=(18063,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.041e+12,'cm^3/(mol*s)'), n=0, Ea=(18285,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH2CFCF3 + CF3 <=> E-CHCFCF3 + CHF3""", -) - -entry( - index = 758, - label = "CH2CFCF3 + O <=> E-CHCFCF3 + OH", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.204e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8959,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.204e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8959,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> E-CHCFCF3 + OH""", -) - -entry( - index = 759, - label = "CH2CFCF3 + OH <=> E-CHCFCF3 + H2O", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(9.835e+13,'cm^3/(mol*s)'), n=0, Ea=(9357,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.651e+13,'cm^3/(mol*s)'), n=0, Ea=(10897,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> E-CHCFCF3 + H2O""", -) - -entry( - index = 760, - label = "CH2CFCF3 + O2 <=> E-CHCFCF3 + HO2", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.58e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.58e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K'))]), - shortDesc = """The chemkin file reaction is CH2CFCF3 + O2 <=> E-CHCFCF3 + HO2""", -) - -# entry( -# index = 761, -# label = "Z-CHCFCF3 <=> E-CHCFCF3", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(6.552e+09,'s^-1'), n=-0.654, Ea=(129,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is Z-CHCFCF3 <=> E-CHCFCF3""", -# ) - -entry( - index = 762, - label = "E-CHCFCF3 + O <=> CHOCFCF3", - degeneracy = 1.0, - duplicate = True, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.581e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.775e+31,'cm^6/(mol^2*s)'), n=-17.096, Ea=(9613,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is E-CHCFCF3 + O <=> CHOCFCF3""", -) - -entry( - index = 763, - label = "E-CHCFCF3 + O <=> CHOCFCF3", - degeneracy = 1.0, - duplicate = True, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.581e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.955e+31,'cm^6/(mol^2*s)'), n=-17.107, Ea=(9405,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is Z-CHCFCF3 + O <=> CHOCFCF3""", - longDesc = "Z-CHCFCF3 changed to E-CHCFCF3" -) - -entry( - index = 764, - label = "CH3CFCF3 + O <=> CH3COFCF3", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.704e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.389e+39,'cm^6/(mol^2*s)'), n=-19.805, Ea=(12618,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CH3CFCF3 + O <=> CH3COFCF3""", -) - -entry( - index = 765, - label = "CH3CFCF3 + O <=> CH3 + CF3COF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.36e+11,'cm^3/(mol*s)'), n=-0.38, Ea=(1517,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CFCF3 + O <=> CH3 + CF3COF""", -) - -entry( - index = 766, - label = "CH3CFCF3 + O <=> CF3 + CH3COF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.22e+15,'cm^3/(mol*s)'), n=-0.568, Ea=(1637,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH3CFCF3 + O <=> CF3 + CH3COF""", -) - -entry( - index = 767, - label = "CH2CFCF3 + H <=> CH2:CHF + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.142e+10,'cm^3/(mol*s)'), n=0.71, Ea=(4841,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> CH2:CHF + CF3""", -) - -entry( - index = 768, - label = "CH2CFCF3 + O <=> CHOCFCF3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.761e+06,'cm^3/(mol*s)'), n=1.892, Ea=(1450,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CHOCFCF3 + H""", -) - -entry( - index = 769, - label = "CF3CFCO + H <=> CHOCFCF3", - degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.359e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.595e+15,'cm^6/(mol^2*s)'), n=-13.955, Ea=(4591,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = """The chemkin file reaction is CF3CFCO + H <=> CHOCFCF3""", -) - -entry( - index = 770, - label = "CF3CFCO <=> CF3CF + CO", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.037e+08,'s^-1'), n=0, Ea=(6462,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CFCO <=> CF3CF + CO""", -) - -entry( - index = 771, - label = "CH2CFCF3 + O <=> CH2COF + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.886e+11,'cm^3/(mol*s)'), n=0.293, Ea=(1843,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CH2COF + CF3""", -) - -entry( - index = 772, - label = "CH2CFCF3 + O <=> CF3COF + CH2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.057e+13,'cm^3/(mol*s)'), n=0, Ea=(5295,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CF3COF + CH2""", -) - -entry( - index = 773, - label = "CH2CFCF3 + OH <=> CH2OCHFCF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(41330,'cm^3/(mol*s)'), n=0.152, Ea=(14462,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH2OCHFCF3""", -) - -entry( - index = 774, - label = "CH2CFCF3 + OH <=> CHOHCHFCF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.475e+07,'cm^3/(mol*s)'), n=0, Ea=(20964,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CHOHCHFCF3""", -) - -entry( - index = 775, - label = "CH2CFCF3 + OH <=> CH2O + CF3-CHF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.73e+09,'cm^3/(mol*s)'), n=0, Ea=(19717,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH2O + CF3-CHF""", -) - -entry( - index = 776, - label = "CH2CFCF3 + OH <=> CF3 + CHFCHOH", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.253e+06,'cm^3/(mol*s)'), n=1.262, Ea=(26900,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CF3 + CHFCHOH""", -) - -entry( - index = 777, - label = "CH2CFCF3 + OH <=> CH3COFCF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(142100,'cm^3/(mol*s)'), n=0, Ea=(9824,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH3COFCF3""", -) - -entry( - index = 778, - label = "CH2CFCF3 + OH <=> CH3 + CF3COF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.44e+09,'cm^3/(mol*s)'), n=0, Ea=(14327,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH3 + CF3COF""", -) - -entry( - index = 779, - label = "CH2CFCF3 + OH <=> CF3 + CH3COF", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.565e+09,'cm^3/(mol*s)'), n=0, Ea=(13103,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CF3 + CH3COF""", -) - -entry( - index = 780, - label = "CH2CFCF3 + F <=> CH2:CF2 + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+14,'cm^3/(mol*s)'), n=0, Ea=(570,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CH2CFCF3 + F <=> CH2:CF2 + CF3""", -) - -entry( - index = 781, - label = "CF3CCH + OH <=> HCCOH + CF3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = """The chemkin file reaction is CF3CCH + OH <=> HCCOH + CF3""", -) - From e701114e9806ab9315a2597e3322470729767d88 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 28 Mar 2022 16:19:51 -0400 Subject: [PATCH 15/17] added Tmin and Tmax to kinetics data for halogen kinetics --- .../Br_Abstraction/training/reactions.py | 223 +- .../Cl_Abstraction/training/reactions.py | 220 +- .../F_Abstraction/training/reactions.py | 177 +- .../training/reactions.py | 84 +- .../training/reactions.py | 152 +- .../training/reactions.py | 12 +- .../training/reactions.py | 50 +- .../training/reactions.py | 30 +- .../training/reactions.py | 36 +- .../libraries/2-BTP/full/reactions.py | 4894 ++++---- .../kinetics/libraries/CF2BrCl/dictionary.txt | 68 +- input/kinetics/libraries/CF2BrCl/reactions.py | 9949 ++++++++--------- input/kinetics/libraries/CH3Cl/dictionary.txt | 18 +- input/kinetics/libraries/CH3Cl/reactions.py | 7053 ++++++------ .../NIST_Fluorine/CH2F2/full/reactions.py | 490 +- .../NIST_Fluorine/full/dictionary.txt | 1092 +- .../libraries/NIST_Fluorine/full/reactions.py | 3956 +++---- input/kinetics/libraries/YF/full/reactions.py | 4709 ++++---- 18 files changed, 16371 insertions(+), 16842 deletions(-) diff --git a/input/kinetics/families/Br_Abstraction/training/reactions.py b/input/kinetics/families/Br_Abstraction/training/reactions.py index a510a17031..b7595af98d 100644 --- a/input/kinetics/families/Br_Abstraction/training/reactions.py +++ b/input/kinetics/families/Br_Abstraction/training/reactions.py @@ -189,9 +189,8 @@ """, ) - entry( - index = 15, + index = 14, label = "CH3 + C2H4BrO <=> C2H4O + CH3Br", degeneracy = 1.0, kinetics = Arrhenius(A=(24450.5,'cm^3/(mol*s)'), n=2.62586, Ea=(61.1657,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.13841, dn = +|- 0.017031, dEa = +|- 0.0926819 kJ/mol"""), @@ -204,7 +203,7 @@ ) entry( - index = 16, + index = 15, label = "H + C4H9Br <=> C4H9 + BrH", degeneracy = 1.0, kinetics = Arrhenius(A=(6.50121e+08,'cm^3/(mol*s)'), n=1.74726, Ea=(21.8677,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09108, dn = +|- 0.0114517, dEa = +|- 0.0623198 kJ/mol"""), @@ -217,7 +216,7 @@ ) entry( - index = 17, + index = 16, label = "H + CH3Br-2 <=> CH3-2 + BrH", degeneracy = 1.0, kinetics = Arrhenius(A=(2.05119e+08,'cm^3/(mol*s)'), n=1.83231, Ea=(22.8571,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12299, dn = +|- 0.0152394, dEa = +|- 0.0829323 kJ/mol"""), @@ -230,7 +229,7 @@ ) entry( - index = 18, + index = 17, label = "H + C3H7Br <=> C3H7 + BrH", degeneracy = 1.0, kinetics = Arrhenius(A=(4.15712e+10,'cm^3/(mol*s)'), n=0.78916, Ea=(20.2164,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.10457, dn = +|- 0.013066, dEa = +|- 0.0711049 kJ/mol"""), @@ -243,7 +242,7 @@ ) entry( - index = 19, + index = 18, label = "CH3 + CH3BrO-2 <=> CH3O-2 + CH3Br", degeneracy = 1.0, kinetics = Arrhenius(A=(249400,'cm^3/(mol*s)'), n=1.79792, Ea=(41.307,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0848, dn = +|- 0.0106935, dEa = +|- 0.0581936 kJ/mol"""), @@ -256,10 +255,10 @@ ) entry( - index = 20, + index = 19, label = "H + Br2 <=> BrH + Br", degeneracy = 2.0, - kinetics = Arrhenius(A=(2.28e+11,'cm^3/(mol*s)'), n=1, Ea=(440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.28e+11,'cm^3/(mol*s)'), n=1, Ea=(440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is H + BR2 <=> HBR + BR""", longDesc = @@ -270,10 +269,10 @@ ) entry( - index = 21, + index = 20, label = "H + CH3Br-2 <=> BrH + CH3-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.11e+13,'cm^3/(mol*s)'), n=0, Ea=(5840,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.11e+13,'cm^3/(mol*s)'), n=0, Ea=(5840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is H + CH3BR <=> HBR + CH3""", longDesc = @@ -284,10 +283,10 @@ ) entry( - index = 22, + index = 21, label = "CH3 + Br2 <=> CH3Br + Br", degeneracy = 2.0, - kinetics = Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(-390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(-390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is BR2 + CH3 <=> BR + CH3BR""", longDesc = @@ -298,10 +297,10 @@ ) entry( - index = 23, + index = 22, label = "C2H3-2 + Br2 <=> C2H3Br-2 + Br", degeneracy = 2.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-572,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-572,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is BR2 + C2H3 <=> BR + C2H3BR""", longDesc = @@ -312,10 +311,10 @@ ) entry( - index = 24, + index = 23, label = "C2H5-2 + Br2 <=> C2H5Br-2 + Br", degeneracy = 2.0, - kinetics = Arrhenius(A=(1.57e+13,'cm^3/(mol*s)'), n=0, Ea=(-820,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.57e+13,'cm^3/(mol*s)'), n=0, Ea=(-820,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is BR2 + C2H5 <=> BR + C2H5BR""", longDesc = @@ -326,10 +325,10 @@ ) entry( - index = 25, + index = 24, label = "CF3-2 + Br2 <=> CBrF3-2 + Br", degeneracy = 2.0, - kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is BR2 + CF3 <=> BR + CF3BR""", longDesc = @@ -340,10 +339,10 @@ ) entry( - index = 26, + index = 25, label = "O + CBrF3 <=> BrO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(13510,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(13510,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is O + CF3BR <=> BRO + CF3""", longDesc = @@ -354,10 +353,10 @@ ) entry( - index = 27, + index = 26, label = "O + CH3Br-2 <=> BrO + CH3-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH3BR + O <=> CH3 + BRO""", longDesc = @@ -368,10 +367,10 @@ ) entry( - index = 28, + index = 27, label = "Br-2 + CH2Br <=> Br2-2 + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is BR + CH2BR <=> BR2 + CH2""", longDesc = @@ -382,10 +381,10 @@ ) entry( - index = 29, + index = 28, label = "HO + CBrF3 <=> BrHO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is OH + CF3BR <=> CF3 + BROH""", longDesc = @@ -396,10 +395,10 @@ ) entry( - index = 30, + index = 29, label = "HO + C2H3Br <=> BrHO + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(26000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(26000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is C2H3BR + OH <=> C2H3 + BROH""", longDesc = @@ -410,10 +409,10 @@ ) entry( - index = 31, + index = 30, label = "HO + C2H5Br <=> BrHO + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is C2H5BR + OH <=> C2H5 + BROH""", longDesc = @@ -424,10 +423,10 @@ ) entry( - index = 32, + index = 31, label = "CBrClF2 + Br-2 <=> CClF2 + Br2-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.1e+13,'cm^3/(mol*s)'), n=0, Ea=(25167,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.1e+13,'cm^3/(mol*s)'), n=0, Ea=(25167,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """The chemkin file reaction is CF2BRCL + BR <=> CF2CL + BR2""", longDesc = @@ -438,10 +437,10 @@ ) entry( - index = 33, + index = 32, label = "CBrClF2 + Cl <=> CClF2 + BrCl", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.1e+13,'cm^3/(mol*s)'), n=0, Ea=(25167,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.1e+13,'cm^3/(mol*s)'), n=0, Ea=(25167,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """The chemkin file reaction is CF2BRCL + CL <=> CF2CL + BRCL""", longDesc = @@ -452,10 +451,10 @@ ) entry( - index = 34, + index = 33, label = "Br2 + CBrF2 <=> Br + CBr2F2", degeneracy = 2.0, - kinetics = Arrhenius(A=(2.3e+12,'cm^3/(mol*s)'), n=0, Ea=(695,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.3e+12,'cm^3/(mol*s)'), n=0, Ea=(695,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """The chemkin file reaction is CF2BR + BR2 <=> CF2BR2 + BR""", longDesc = @@ -466,10 +465,10 @@ ) entry( - index = 35, + index = 34, label = "BrCl-2 + Br-2 <=> Cl-2 + Br2-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+14,'cm^3/(mol*s)'), n=0, Ea=(6165,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+14,'cm^3/(mol*s)'), n=0, Ea=(6165,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """The chemkin file reaction is BR + BRCL <=> CL + BR2""", longDesc = @@ -480,10 +479,10 @@ ) entry( - index = 36, + index = 35, label = "BrHO-2 + O <=> HO-2 + BrO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """The chemkin file reaction is O + BROH <=> OH + BRO""", longDesc = @@ -493,25 +492,11 @@ """, ) -# entry( -# index = 37, -# label = "BrCl-2 + CH3 <=> Cl-2 + CH3Br", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=0, Ea=(2087,'cal/mol'), T0=(1,'K')), -# rank = 3, -# shortDesc = """The chemkin file reaction is BRCL + CH3 <=> CH3BR + CL""", -# longDesc = -# """ -# Training reaction from kinetics library: CF2BrCl -# Original entry: BRCL + CH3 <=> CH3BR + CL -# """, -# ) - entry( - index = 38, + index = 36, label = "BrCl-2 + HO <=> Cl-2 + BrHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.04e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.04e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """The chemkin file reaction is BRCL + OH <=> BROH + CL""", longDesc = @@ -522,7 +507,7 @@ ) entry( - index = 39, + index = 37, label = "C2H3BrF2 + CH2F <=> CH2BrF + C2H3F2", degeneracy = 1.0, kinetics = Arrhenius(A=(8164.39,'cm^3/(mol*s)'), n=1.90059, Ea=(34.8483,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03906, dn = +|- 0.00503368, dEa = +|- 0.0273931 kJ/mol"""), @@ -551,7 +536,7 @@ ) entry( - index = 40, + index = 38, label = "CHBrF2 + C3H5-2 <=> C3H5Br + CHF2", degeneracy = 1.0, kinetics = Arrhenius(A=(3010.22,'cm^3/(mol*s)'), n=2.08084, Ea=(18.6135,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0283, dn = +|- 0.00366696, dEa = +|- 0.0199555 kJ/mol"""), @@ -581,7 +566,7 @@ ) entry( - index = 41, + index = 39, label = "CHBrF2 + C3H7-2 <=> C3H7Br-2 + CHF2", degeneracy = 1.0, kinetics = Arrhenius(A=(29.0405,'cm^3/(mol*s)'), n=2.92564, Ea=(32.027,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.01628, dn = +|- 0.00212125, dEa = +|- 0.0115438 kJ/mol"""), @@ -613,7 +598,7 @@ ) entry( - index = 42, + index = 40, label = "C4H8BrF + H <=> BrH-2 + C4H8F", degeneracy = 1.0, kinetics = Arrhenius(A=(5.44736e+08,'cm^3/(mol*s)'), n=1.68578, Ea=(11.5533,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07457, dn = +|- 0.00944869, dEa = +|- 0.0514194 kJ/mol"""), @@ -645,7 +630,7 @@ ) entry( - index = 43, + index = 41, label = "C2BrClF4 + H <=> BrH-2 + C2ClF4", degeneracy = 1.0, kinetics = Arrhenius(A=(5.90348e+08,'cm^3/(mol*s)'), n=1.65419, Ea=(17.1566,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06749, dn = +|- 0.00858016, dEa = +|- 0.0466929 kJ/mol"""), @@ -671,7 +656,7 @@ ) entry( - index = 44, + index = 42, label = "C2BrClF4 + CF3-2 <=> CBrF3 + C2ClF4", degeneracy = 1.0, kinetics = Arrhenius(A=(586.117,'cm^3/(mol*s)'), n=3.12075, Ea=(32.0311,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04189, dn = +|- 0.00539196, dEa = +|- 0.0293429 kJ/mol"""), @@ -700,7 +685,7 @@ ) entry( - index = 45, + index = 43, label = "CBrF3 + C2H5-2 <=> C2H5Br + CF3-2", degeneracy = 1.0, kinetics = Arrhenius(A=(58602.2,'cm^3/(mol*s)'), n=1.72086, Ea=(30.653,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08491, dn = +|- 0.0107071, dEa = +|- 0.0582678 kJ/mol"""), @@ -729,7 +714,7 @@ ) entry( - index = 46, + index = 44, label = "C2H4BrCl + CHF2 <=> CHBrF2 + C2H4Cl", degeneracy = 1.0, kinetics = Arrhenius(A=(86.845,'cm^3/(mol*s)'), n=3.24053, Ea=(40.4303,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06873, dn = +|- 0.00873259, dEa = +|- 0.0475224 kJ/mol"""), @@ -758,7 +743,7 @@ ) entry( - index = 47, + index = 45, label = "C2Br2F4 + CF3-2 <=> CBrF3 + C2BrF4", degeneracy = 2.0, kinetics = Arrhenius(A=(762.873,'cm^3/(mol*s)'), n=3.1179, Ea=(30.4436,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04141, dn = +|- 0.00533126, dEa = +|- 0.0290125 kJ/mol"""), @@ -787,7 +772,7 @@ ) entry( - index = 48, + index = 46, label = "C3H2BrF3 + H <=> BrH-2 + C3H2F3", degeneracy = 1.0, kinetics = Arrhenius(A=(8.90982e+08,'cm^3/(mol*s)'), n=1.65484, Ea=(30.45,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05692, dn = +|- 0.00727358, dEa = +|- 0.0395826 kJ/mol"""), @@ -814,7 +799,7 @@ ) entry( - index = 49, + index = 47, label = "CBr2F2-2 + CClF2-2 <=> CBrClF2 + CBrF2", degeneracy = 2.0, kinetics = Arrhenius(A=(172.463,'cm^3/(mol*s)'), n=3.11892, Ea=(30.7055,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0425, dn = +|- 0.00546859, dEa = +|- 0.0297599 kJ/mol"""), @@ -840,7 +825,7 @@ ) entry( - index = 50, + index = 48, label = "CH2BrCl + CHBrF <=> CHBr2F + CH2Cl-2", degeneracy = 1.0, kinetics = Arrhenius(A=(746.917,'cm^3/(mol*s)'), n=2.18514, Ea=(42.3788,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05271, dn = +|- 0.00674926, dEa = +|- 0.0367292 kJ/mol"""), @@ -866,7 +851,7 @@ ) entry( - index = 51, + index = 49, label = "CHBr2F + CH3 <=> CH3Br-2 + CHBrF", degeneracy = 2.0, kinetics = Arrhenius(A=(969316,'cm^3/(mol*s)'), n=1.73772, Ea=(31.5183,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09859, dn = +|- 0.0123528, dEa = +|- 0.0672237 kJ/mol"""), @@ -892,7 +877,7 @@ ) entry( - index = 52, + index = 50, label = "CBr2F2-2 + CF3-2 <=> CBrF3 + CBrF2", degeneracy = 2.0, kinetics = Arrhenius(A=(278.642,'cm^3/(mol*s)'), n=3.1149, Ea=(23.7221,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03931, dn = +|- 0.00506557, dEa = +|- 0.0275666 kJ/mol"""), @@ -918,7 +903,7 @@ ) entry( - index = 53, + index = 51, label = "CHBr2F + CH2F <=> CH2BrF + CHBrF", degeneracy = 2.0, kinetics = Arrhenius(A=(17849.2,'cm^3/(mol*s)'), n=1.86732, Ea=(29.8155,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04898, dn = +|- 0.00628265, dEa = +|- 0.03419 kJ/mol"""), @@ -944,7 +929,7 @@ ) entry( - index = 54, + index = 52, label = "C2H3BrClF + CH2F <=> CH2BrF + C2H3ClF", degeneracy = 1.0, kinetics = Arrhenius(A=(536.535,'cm^3/(mol*s)'), n=2.88999, Ea=(31.7139,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0386, dn = +|- 0.00497619, dEa = +|- 0.0270803 kJ/mol"""), @@ -973,7 +958,7 @@ ) entry( - index = 55, + index = 53, label = "CHBrF2 + C2H4F <=> C2H4BrF + CHF2", degeneracy = 1.0, kinetics = Arrhenius(A=(212.992,'cm^3/(mol*s)'), n=2.83406, Ea=(38.7396,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06105, dn = +|- 0.00778563, dEa = +|- 0.0423691 kJ/mol"""), @@ -1002,7 +987,7 @@ ) entry( - index = 56, + index = 54, label = "CHBr2F + H <=> BrH-2 + CHBrF", degeneracy = 2.0, kinetics = Arrhenius(A=(9.10139e+08,'cm^3/(mol*s)'), n=1.66953, Ea=(15.6858,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06744, dn = +|- 0.00857452, dEa = +|- 0.0466622 kJ/mol"""), @@ -1025,7 +1010,7 @@ ) entry( - index = 57, + index = 55, label = "CBrClF2 + H <=> BrH-2 + CClF2-2", degeneracy = 1.0, kinetics = Arrhenius(A=(9.43579e+08,'cm^3/(mol*s)'), n=1.62342, Ea=(14.4047,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05329, dn = +|- 0.00682123, dEa = +|- 0.0371209 kJ/mol"""), @@ -1048,7 +1033,7 @@ ) entry( - index = 58, + index = 56, label = "CBrF3 + C2H3-2 <=> C2H3Br + CF3-2", degeneracy = 1.0, kinetics = Arrhenius(A=(3044.71,'cm^3/(mol*s)'), n=2.97709, Ea=(17.0548,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.00181, dn = +|- 0.000237097, dEa = +|- 0.00129027 kJ/mol"""), @@ -1075,7 +1060,7 @@ ) entry( - index = 59, + index = 57, label = "CBrF3 + C3H2F3 <=> C3H2BrF3 + CF3-2", degeneracy = 1.0, kinetics = Arrhenius(A=(2665.1,'cm^3/(mol*s)'), n=3.02759, Ea=(21.2447,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.01438, dn = +|- 0.00187528, dEa = +|- 0.0102052 kJ/mol"""), @@ -1105,7 +1090,7 @@ ) entry( - index = 60, + index = 58, label = "CBrClF2 + CH3 <=> CH3Br-2 + CClF2-2", degeneracy = 1.0, kinetics = Arrhenius(A=(33938,'cm^3/(mol*s)'), n=2.67089, Ea=(25.7849,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.11494, dn = +|- 0.0142947, dEa = +|- 0.0777911 kJ/mol"""), @@ -1131,7 +1116,7 @@ ) entry( - index = 61, + index = 59, label = "BrO-2 + CClF2-2 <=> CBrClF2 + O", degeneracy = 1.0, kinetics = Arrhenius(A=(66786.7,'cm^3/(mol*s)'), n=1.64401, Ea=(7.72206,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04581, dn = +|- 0.0058851, dEa = +|- 0.0320265 kJ/mol"""), @@ -1154,7 +1139,7 @@ ) entry( - index = 62, + index = 60, label = "C2Br2F4 + H <=> BrH-2 + C2BrF4", degeneracy = 2.0, kinetics = Arrhenius(A=(1.31827e+09,'cm^3/(mol*s)'), n=1.65584, Ea=(16.5217,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06821, dn = +|- 0.00866868, dEa = +|- 0.0471746 kJ/mol"""), @@ -1180,7 +1165,7 @@ ) entry( - index = 63, + index = 61, label = "CH2BrF + C2H5-2 <=> C2H5Br + CH2F", degeneracy = 1.0, kinetics = Arrhenius(A=(654.249,'cm^3/(mol*s)'), n=2.92288, Ea=(42.8924,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0316, dn = +|- 0.0040868, dEa = +|- 0.0222402 kJ/mol"""), @@ -1210,7 +1195,7 @@ ) entry( - index = 64, + index = 62, label = "CHBrClF + H <=> BrH-2 + CHClF", degeneracy = 1.0, kinetics = Arrhenius(A=(6.9838e+08,'cm^3/(mol*s)'), n=1.68119, Ea=(16.5265,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07305, dn = +|- 0.00926235, dEa = +|- 0.0504054 kJ/mol"""), @@ -1234,7 +1219,7 @@ ) entry( - index = 65, + index = 63, label = "BrHO-2 + CH3 <=> CH3Br-2 + HO", degeneracy = 1.0, kinetics = Arrhenius(A=(36695,'cm^3/(mol*s)'), n=2.78053, Ea=(-4.68964,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08837, dn = +|- 0.0111256, dEa = +|- 0.0605451 kJ/mol"""), @@ -1259,7 +1244,7 @@ ) entry( - index = 66, + index = 64, label = "CH2Br2 + CHF2 <=> CHBrF2 + CH2Br-2", degeneracy = 2.0, kinetics = Arrhenius(A=(124.757,'cm^3/(mol*s)'), n=3.19274, Ea=(34.6101,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05432, dn = +|- 0.00694908, dEa = +|- 0.0378166 kJ/mol"""), @@ -1286,7 +1271,7 @@ ) entry( - index = 67, + index = 65, label = "BrO-2 + H <=> BrH-2 + O", degeneracy = 1.0, kinetics = Arrhenius(A=(2.39048e+10,'cm^3/(mol*s)'), n=1.10058, Ea=(3.20685,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03651, dn = +|- 0.00471129, dEa = +|- 0.0256386 kJ/mol"""), @@ -1307,7 +1292,7 @@ ) entry( - index = 68, + index = 66, label = "CH2BrF + C3H5-2 <=> C3H5Br + CH2F", degeneracy = 1.0, kinetics = Arrhenius(A=(78.772,'cm^3/(mol*s)'), n=3.16729, Ea=(21.8627,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05192, dn = +|- 0.00665035, dEa = +|- 0.0361909 kJ/mol"""), @@ -1338,7 +1323,7 @@ ) entry( - index = 69, + index = 67, label = "C2H3BrF2-2 + H <=> BrH-2 + C2H3F2-2", degeneracy = 1.0, kinetics = Arrhenius(A=(8.98897e+08,'cm^3/(mol*s)'), n=1.67337, Ea=(17.4172,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0734, dn = +|- 0.00930592, dEa = +|- 0.0506425 kJ/mol"""), @@ -1365,7 +1350,7 @@ ) entry( - index = 70, + index = 68, label = "C3H6Br + H <=> BrH-2 + C3H6", degeneracy = 1.0, kinetics = Arrhenius(A=(2.1918e+08,'cm^3/(mol*s)'), n=1.64765, Ea=(24.1967,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05647, dn = +|- 0.00721707, dEa = +|- 0.039275 kJ/mol"""), @@ -1394,7 +1379,7 @@ ) entry( - index = 71, + index = 69, label = "CBr2F2-2 + CH3 <=> CH3Br-2 + CBrF2", degeneracy = 2.0, kinetics = Arrhenius(A=(17615.5,'cm^3/(mol*s)'), n=2.67281, Ea=(29.2981,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.11395, dn = +|- 0.0141778, dEa = +|- 0.0771552 kJ/mol"""), @@ -1421,7 +1406,7 @@ ) entry( - index = 72, + index = 70, label = "C2H3BrClF + H <=> BrH-2 + C2H3ClF", degeneracy = 1.0, kinetics = Arrhenius(A=(4.01227e+08,'cm^3/(mol*s)'), n=1.6928, Ea=(14.428,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08012, dn = +|- 0.0101259, dEa = +|- 0.055105 kJ/mol"""), @@ -1448,7 +1433,7 @@ ) entry( - index = 73, + index = 71, label = "C3H7Br-2 + CH3 <=> CH3Br-2 + C3H7-2", degeneracy = 1.0, kinetics = Arrhenius(A=(10506.2,'cm^3/(mol*s)'), n=2.7954, Ea=(47.0911,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09358, dn = +|- 0.0117533, dEa = +|- 0.063961 kJ/mol"""), @@ -1481,7 +1466,7 @@ ) entry( - index = 74, + index = 72, label = "CHBrF2 + C2H5-2 <=> C2H5Br + CHF2", degeneracy = 1.0, kinetics = Arrhenius(A=(544.314,'cm^3/(mol*s)'), n=2.81735, Ea=(38.2912,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06112, dn = +|- 0.0077936, dEa = +|- 0.0424125 kJ/mol"""), @@ -1511,7 +1496,7 @@ ) entry( - index = 75, + index = 73, label = "CBr2F2-2 + H <=> BrH-2 + CBrF2", degeneracy = 2.0, kinetics = Arrhenius(A=(1.1581e+09,'cm^3/(mol*s)'), n=1.60333, Ea=(14.9526,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04394, dn = +|- 0.00564944, dEa = +|- 0.030744 kJ/mol"""), @@ -1535,7 +1520,7 @@ ) entry( - index = 76, + index = 74, label = "CHBrF2 + H <=> BrH-2 + CHF2", degeneracy = 1.0, kinetics = Arrhenius(A=(3.53002e+08,'cm^3/(mol*s)'), n=1.6735, Ea=(20.6842,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0692, dn = +|- 0.00879114, dEa = +|- 0.0478411 kJ/mol"""), @@ -1559,7 +1544,7 @@ ) entry( - index = 77, + index = 75, label = "CBrF3 + CH3 <=> CH3Br-2 + CF3-2", degeneracy = 1.0, kinetics = Arrhenius(A=(45587.3,'cm^3/(mol*s)'), n=2.62423, Ea=(42.4771,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.13168, dn = +|- 0.0162523, dEa = +|- 0.0884446 kJ/mol"""), @@ -1586,7 +1571,7 @@ ) entry( - index = 78, + index = 76, label = "CH2Br2 + H <=> BrH-2 + CH2Br-2", degeneracy = 2.0, kinetics = Arrhenius(A=(1.0787e+09,'cm^3/(mol*s)'), n=1.7149, Ea=(17.3615,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08042, dn = +|- 0.0101622, dEa = +|- 0.0553021 kJ/mol"""), @@ -1610,7 +1595,7 @@ ) entry( - index = 79, + index = 77, label = "CH2Br + H <=> BrH-2 + CH2-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.34604e+08,'cm^3/(mol*s)'), n=1.65014, Ea=(32.1137,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05114, dn = +|- 0.00655201, dEa = +|- 0.0356558 kJ/mol"""), @@ -1633,7 +1618,7 @@ ) entry( - index = 80, + index = 78, label = "BrO-2 + C2H5-2 <=> C2H5Br + O", degeneracy = 1.0, kinetics = Arrhenius(A=(3792.02,'cm^3/(mol*s)'), n=2.31694, Ea=(-2.64737,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05842, dn = +|- 0.00745944, dEa = +|- 0.040594 kJ/mol"""), @@ -1660,7 +1645,7 @@ ) entry( - index = 81, + index = 79, label = "BrCl-2 + O <=> BrO-2 + Cl", degeneracy = 1.0, kinetics = Arrhenius(A=(2.26115e+10,'cm^3/(mol*s)'), n=1.0253, Ea=(7.57907,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.00977, dn = +|- 0.0012773, dEa = +|- 0.006951 kJ/mol"""), @@ -1681,7 +1666,7 @@ ) entry( - index = 82, + index = 80, label = "C3H5Br + H <=> BrH-2 + C3H5-2", degeneracy = 1.0, kinetics = Arrhenius(A=(4.02859e+08,'cm^3/(mol*s)'), n=1.71519, Ea=(26.2766,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0804, dn = +|- 0.0101603, dEa = +|- 0.0552921 kJ/mol"""), @@ -1709,7 +1694,7 @@ ) entry( - index = 83, + index = 81, label = "C4H8Br2 + H <=> BrH-2 + C4H8Br", degeneracy = 1.0, kinetics = Arrhenius(A=(6.84364e+08,'cm^3/(mol*s)'), n=1.64514, Ea=(6.52837,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06064, dn = +|- 0.00773462, dEa = +|- 0.0420915 kJ/mol"""), @@ -1742,7 +1727,7 @@ ) entry( - index = 84, + index = 82, label = "CHBrClF + CH2Br-2 <=> CH2Br2 + CHClF", degeneracy = 1.0, kinetics = Arrhenius(A=(205.056,'cm^3/(mol*s)'), n=2.81796, Ea=(42.2401,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07093, dn = +|- 0.00900307, dEa = +|- 0.0489944 kJ/mol"""), @@ -1769,7 +1754,7 @@ ) entry( - index = 85, + index = 83, label = "C2H3Br + H <=> BrH-2 + C2H3-2", degeneracy = 1.0, kinetics = Arrhenius(A=(7.8008e+08,'cm^3/(mol*s)'), n=1.73104, Ea=(30.5243,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0785, dn = +|- 0.00992891, dEa = +|- 0.0540327 kJ/mol"""), @@ -1794,7 +1779,7 @@ ) entry( - index = 86, + index = 84, label = "C2H5Br + H <=> BrH-2 + C2H5-2", degeneracy = 1.0, kinetics = Arrhenius(A=(5.06769e+08,'cm^3/(mol*s)'), n=1.76845, Ea=(19.2025,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0973, dn = +|- 0.0121989, dEa = +|- 0.0663859 kJ/mol"""), @@ -1821,7 +1806,7 @@ ) entry( - index = 87, + index = 85, label = "CH3Br-2 + C3H5-3 <=> C3H5Br-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(423.303,'cm^3/(mol*s)'), n=3.19649, Ea=(26.9362,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05861, dn = +|- 0.00748319, dEa = +|- 0.0407233 kJ/mol"""), @@ -1852,7 +1837,7 @@ ) entry( - index = 88, + index = 86, label = "CH3Br-2 + C2H5-2 <=> C2H5Br + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(100.514,'cm^3/(mol*s)'), n=3.04176, Ea=(46.6893,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.00697, dn = +|- 0.000912501, dEa = +|- 0.0049658 kJ/mol"""), @@ -1882,7 +1867,7 @@ ) entry( - index = 89, + index = 87, label = "CHBrF2 + CH3 <=> CH3Br-2 + CHF2", degeneracy = 1.0, kinetics = Arrhenius(A=(27055.4,'cm^3/(mol*s)'), n=2.71539, Ea=(45.3987,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.10821, dn = +|- 0.0134993, dEa = +|- 0.0734629 kJ/mol"""), @@ -1909,7 +1894,7 @@ ) entry( - index = 90, + index = 88, label = "C3H6BrF + H <=> BrH-2 + C3H6F", degeneracy = 1.0, kinetics = Arrhenius(A=(8.74403e+08,'cm^3/(mol*s)'), n=1.67238, Ea=(15.7484,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06849, dn = +|- 0.00870329, dEa = +|- 0.047363 kJ/mol"""), @@ -1939,7 +1924,7 @@ ) entry( - index = 91, + index = 89, label = "C2H3BrF2 + H <=> BrH-2 + C2H3F2", degeneracy = 1.0, kinetics = Arrhenius(A=(3.84224e+08,'cm^3/(mol*s)'), n=1.70269, Ea=(14.8001,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08005, dn = +|- 0.0101174, dEa = +|- 0.0550585 kJ/mol"""), @@ -1966,7 +1951,7 @@ ) entry( - index = 92, + index = 90, label = "Br2 + O <=> BrO-2 + Br-2", degeneracy = 2.0, kinetics = Arrhenius(A=(3.99317e+10,'cm^3/(mol*s)'), n=1.02274, Ea=(10.4443,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.00901, dn = +|- 0.00117892, dEa = +|- 0.00641564 kJ/mol"""), @@ -1987,7 +1972,7 @@ ) entry( - index = 93, + index = 91, label = "BrHO-2 + H <=> BrH-2 + HO", degeneracy = 1.0, kinetics = Arrhenius(A=(3.48676e+09,'cm^3/(mol*s)'), n=1.56674, Ea=(1.03064,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02146, dn = +|- 0.00278924, dEa = +|- 0.0151789 kJ/mol"""), @@ -2009,7 +1994,7 @@ ) entry( - index = 94, + index = 92, label = "CH3Br-2 + C2H3-2 <=> C2H3Br + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(2164.02,'cm^3/(mol*s)'), n=3.18899, Ea=(28.382,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05315, dn = +|- 0.00680414, dEa = +|- 0.0370279 kJ/mol"""), @@ -2037,7 +2022,7 @@ ) entry( - index = 95, + index = 93, label = "CBrF3 + H <=> BrH-2 + CF3-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.34913e+09,'cm^3/(mol*s)'), n=1.64247, Ea=(20.7613,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06244, dn = +|- 0.00795771, dEa = +|- 0.0433056 kJ/mol"""), @@ -2061,7 +2046,7 @@ ) entry( - index = 96, + index = 94, label = "BrCl-2 + H <=> BrH-2 + Cl", degeneracy = 1.0, kinetics = Arrhenius(A=(3.81135e+11,'cm^3/(mol*s)'), n=0.513067, Ea=(0.995124,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.00484, dn = +|- 0.000634686, dEa = +|- 0.00345394 kJ/mol"""), @@ -2082,7 +2067,7 @@ ) entry( - index = 97, + index = 95, label = "CH2BrF + H <=> BrH-2 + CH2F", degeneracy = 1.0, kinetics = Arrhenius(A=(3.49197e+08,'cm^3/(mol*s)'), n=1.7256, Ea=(21.4225,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08513, dn = +|- 0.0107334, dEa = +|- 0.0584105 kJ/mol"""), @@ -2106,7 +2091,7 @@ ) entry( - index = 98, + index = 96, label = "C2H5BrO-2 + H <=> BrH-2 + C2H5O-2", degeneracy = 1.0, kinetics = Arrhenius(A=(2.13795e+09,'cm^3/(mol*s)'), n=1.58633, Ea=(2.31841,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02389, dn = +|- 0.00310214, dEa = +|- 0.0168817 kJ/mol"""), @@ -2134,7 +2119,7 @@ ) entry( - index = 99, + index = 97, label = "CH3Br-2 + C3H7-3 <=> C3H7Br + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(54.6688,'cm^3/(mol*s)'), n=3.05096, Ea=(43.8864,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0079, dn = +|- 0.00103425, dEa = +|- 0.00562837 kJ/mol"""), @@ -2167,7 +2152,7 @@ ) entry( - index = 100, + index = 98, label = "Br2 + HO <=> BrHO-2 + Br-2", degeneracy = 2.0, kinetics = Arrhenius(A=(2.57257e+07,'cm^3/(mol*s)'), n=1.87634, Ea=(-2.06137,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04568, dn = +|- 0.00586811, dEa = +|- 0.031934 kJ/mol"""), @@ -2189,7 +2174,7 @@ ) entry( - index = 101, + index = 99, label = "C2H4BrF-2 + CH3 <=> CH3Br-2 + C2H4F-2", degeneracy = 1.0, kinetics = Arrhenius(A=(11790.3,'cm^3/(mol*s)'), n=2.75736, Ea=(45.9815,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09856, dn = +|- 0.0123497, dEa = +|- 0.0672065 kJ/mol"""), diff --git a/input/kinetics/families/Cl_Abstraction/training/reactions.py b/input/kinetics/families/Cl_Abstraction/training/reactions.py index 1762cf8ef5..fa3281042c 100644 --- a/input/kinetics/families/Cl_Abstraction/training/reactions.py +++ b/input/kinetics/families/Cl_Abstraction/training/reactions.py @@ -2931,36 +2931,8 @@ """, ) -# entry( -# index = 142, -# label = "C2H4ClF + H <=> ClH-2 + C2H4F", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(2.73733e+09,'cm^3/(mol*s)'), n=1.22923, Ea=(108.382,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.16026, dn = +|- 0.0195293, dEa = +|- 0.106278 kJ/mol"""), -# rank = 3, -# shortDesc = """AutoTST ccsd(t)-f12/cc-pvdz-f12//M062X-D3/jun-cc-pVTZ""", -# longDesc = -# """ -# Training reaction from kinetics library: autotst/Cl_Abstraction -# Original entry: [H] + CC(F)Cl <=> Cl + C[CH]F -# barrier = 114.430561 kJ/mol -# T1 = 0.033177956 - -# Atom XYZ coordinates (angstrom) -# Cl 0.699747 -1.874376 0.09308 -# F -0.28965 1.622652 -0.040109 -# C 1.42179 0.507454 1.446951 -# C 0.739659 0.167747 0.164167 -# H 2.367891 -0.024697 1.517791 -# H 1.612338 1.578701 1.458589 -# H 0.801555 0.243059 2.299304 -# H 1.257727 0.332704 -0.76435 -# H -0.360245 -0.048064 0.116605 -# """, -# ) -# Wrong TS! - entry( - index = 143, + index = 142, label = "C2Cl6 + H <=> ClH-2 + C2Cl5", degeneracy = 6.0, kinetics = Arrhenius(A=(8.08853e+08,'cm^3/(mol*s)'), n=1.77494, Ea=(25.9088,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1342, dn = +|- 0.016544, dEa = +|- 0.0900316 kJ/mol"""), @@ -2986,7 +2958,7 @@ ) entry( - index = 144, + index = 143, label = "C3H7Cl + H <=> ClH-2 + C3H7-3", degeneracy = 1.0, kinetics = Arrhenius(A=(3.63387e+07,'cm^3/(mol*s)'), n=1.93893, Ea=(26.132,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.19472, dn = +|- 0.0233736, dEa = +|- 0.127198 kJ/mol"""), @@ -3016,7 +2988,7 @@ ) entry( - index = 145, + index = 144, label = "ClH-2 + C2H-2 <=> C2HCl + H", degeneracy = 1.0, kinetics = Arrhenius(A=(96.4471,'cm^3/(mol*s)'), n=3.30977, Ea=(43.0639,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05805, dn = +|- 0.00741294, dEa = +|- 0.0403409 kJ/mol"""), @@ -3039,7 +3011,7 @@ ) entry( - index = 146, + index = 145, label = "CH3Cl-2 + C3H7-3 <=> C3H7Cl + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(11.2051,'cm^3/(mol*s)'), n=3.28274, Ea=(60.5556,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09782, dn = +|- 0.0122608, dEa = +|- 0.0667227 kJ/mol"""), @@ -3072,7 +3044,7 @@ ) entry( - index = 147, + index = 146, label = "ClHO-2 + CH2Br <=> CH2BrCl + HO", degeneracy = 1.0, kinetics = Arrhenius(A=(215.683,'cm^3/(mol*s)'), n=2.88303, Ea=(8.79962,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05291, dn = +|- 0.00677335, dEa = +|- 0.0368603 kJ/mol"""), @@ -3096,7 +3068,7 @@ ) entry( - index = 148, + index = 147, label = "ClHO-2 + CH3 <=> CH3Cl-2 + HO", degeneracy = 1.0, kinetics = Arrhenius(A=(31486.4,'cm^3/(mol*s)'), n=2.84194, Ea=(0.83855,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06429, dn = +|- 0.00818648, dEa = +|- 0.0445505 kJ/mol"""), @@ -3121,7 +3093,7 @@ ) entry( - index = 149, + index = 148, label = "C2HCl5 + H <=> ClH-2 + C2HCl4", degeneracy = 3.0, kinetics = Arrhenius(A=(2.68715e+08,'cm^3/(mol*s)'), n=1.79312, Ea=(25.6023,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1424, dn = +|- 0.0174907, dEa = +|- 0.095184 kJ/mol"""), @@ -3147,7 +3119,7 @@ ) entry( - index = 150, + index = 149, label = "ClO-3 + CBrF2 <=> CBrClF2 + O", degeneracy = 1.0, kinetics = Arrhenius(A=(54795.5,'cm^3/(mol*s)'), n=1.74792, Ea=(26.4334,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08754, dn = +|- 0.0110254, dEa = +|- 0.06 kJ/mol"""), @@ -3170,7 +3142,7 @@ ) entry( - index = 151, + index = 150, label = "C2Cl4 + H <=> ClH-2 + C2Cl3", degeneracy = 4.0, kinetics = Arrhenius(A=(6.55379e+08,'cm^3/(mol*s)'), n=1.8839, Ea=(30.3745,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.19202, dn = +|- 0.0230769, dEa = +|- 0.125584 kJ/mol"""), @@ -3195,7 +3167,7 @@ ) entry( - index = 152, + index = 151, label = "C6H12Cl2-2 + H <=> ClH-2 + C6H12Cl-2", degeneracy = 2.0, kinetics = Arrhenius(A=(1.29536e+08,'cm^3/(mol*s)'), n=1.81809, Ea=(20.9771,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14741, dn = +|- 0.018066, dEa = +|- 0.0983146 kJ/mol"""), @@ -3233,7 +3205,7 @@ ) entry( - index = 153, + index = 152, label = "C4H6Cl4 + H <=> ClH-2 + C4H6Cl3", degeneracy = 3.0, kinetics = Arrhenius(A=(2.4415e+08,'cm^3/(mol*s)'), n=1.79753, Ea=(26.3422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14204, dn = +|- 0.0174498, dEa = +|- 0.094961 kJ/mol"""), @@ -3265,7 +3237,7 @@ ) entry( - index = 154, + index = 153, label = "ClHO-2 + CCl3-2 <=> CCl4 + HO", degeneracy = 1.0, kinetics = Arrhenius(A=(40.2363,'cm^3/(mol*s)'), n=3.27282, Ea=(14.8511,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08142, dn = +|- 0.0102844, dEa = +|- 0.0559671 kJ/mol"""), @@ -3290,7 +3262,7 @@ ) entry( - index = 155, + index = 154, label = "CH2BrCl + CHF2 <=> CHClF2 + CH2Br", degeneracy = 1.0, kinetics = Arrhenius(A=(35.1368,'cm^3/(mol*s)'), n=3.29448, Ea=(55.696,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09572, dn = +|- 0.0120098, dEa = +|- 0.065357 kJ/mol"""), @@ -3316,7 +3288,7 @@ ) entry( - index = 156, + index = 155, label = "Cl2 + O <=> ClO-3 + Cl", degeneracy = 2.0, kinetics = Arrhenius(A=(1.61204e+10,'cm^3/(mol*s)'), n=1.07817, Ea=(13.1778,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03017, dn = +|- 0.003905, dEa = +|- 0.0212509 kJ/mol"""), @@ -3337,7 +3309,7 @@ ) entry( - index = 157, + index = 156, label = "C3H5Cl + H <=> ClH-2 + C3H5-2", degeneracy = 1.0, kinetics = Arrhenius(A=(4.55028e+07,'cm^3/(mol*s)'), n=1.93983, Ea=(41.02,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.20506, dn = +|- 0.024506, dEa = +|- 0.133361 kJ/mol"""), @@ -3365,7 +3337,7 @@ ) entry( - index = 158, + index = 157, label = "ClO-3 + C2H5-2 <=> C2H5Cl + O", degeneracy = 1.0, kinetics = Arrhenius(A=(3426.83,'cm^3/(mol*s)'), n=2.42175, Ea=(16.643,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.01473, dn = +|- 0.00192116, dEa = +|- 0.0104549 kJ/mol"""), @@ -3392,7 +3364,7 @@ ) entry( - index = 159, + index = 158, label = "CH3Cl-2 + C3H6-2 <=> C3H6Cl-4 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(97.9469,'cm^3/(mol*s)'), n=3.46572, Ea=(44.1586,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.16079, dn = +|- 0.0195886, dEa = +|- 0.1066 kJ/mol"""), @@ -3424,7 +3396,7 @@ ) entry( - index = 160, + index = 159, label = "CCl4 + C2H3-2 <=> C2H3Cl-2 + CCl3-2", degeneracy = 4.0, kinetics = Arrhenius(A=(6041.93,'cm^3/(mol*s)'), n=3.07958, Ea=(21.8162,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03865, dn = +|- 0.00498173, dEa = +|- 0.0271104 kJ/mol"""), @@ -3451,7 +3423,7 @@ ) entry( - index = 161, + index = 160, label = "C2H3Cl3-3 + H <=> ClH-2 + C2H3Cl2-4", degeneracy = 1.0, kinetics = Arrhenius(A=(2.48225e+07,'cm^3/(mol*s)'), n=1.97737, Ea=(24.4828,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21245, dn = +|- 0.0253094, dEa = +|- 0.137733 kJ/mol"""), @@ -3478,7 +3450,7 @@ ) entry( - index = 162, + index = 161, label = "ClHO-2 + C2H2Cl-2 <=> C2H2Cl2 + HO", degeneracy = 1.0, kinetics = Arrhenius(A=(330.289,'cm^3/(mol*s)'), n=3.11442, Ea=(-2.15891,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03179, dn = +|- 0.00411109, dEa = +|- 0.0223724 kJ/mol"""), @@ -3503,7 +3475,7 @@ ) entry( - index = 163, + index = 162, label = "CClFO + CF3 <=> CClF3 + CFO", degeneracy = 1.0, kinetics = Arrhenius(A=(2891.19,'cm^3/(mol*s)'), n=2.26603, Ea=(69.0476,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09898, dn = +|- 0.0124002, dEa = +|- 0.0674815 kJ/mol"""), @@ -3528,7 +3500,7 @@ ) entry( - index = 164, + index = 163, label = "C2H2Cl4-2 + CH3 <=> CH3Cl-2 + C2H2Cl3-2", degeneracy = 3.0, kinetics = Arrhenius(A=(624500,'cm^3/(mol*s)'), n=1.78944, Ea=(30.2399,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06376, dn = +|- 0.00812075, dEa = +|- 0.0441928 kJ/mol"""), @@ -3558,7 +3530,7 @@ ) entry( - index = 165, + index = 164, label = "C2H4ClF-2 + H <=> ClH-2 + C2H4F-2", degeneracy = 1.0, kinetics = Arrhenius(A=(2.12149e+07,'cm^3/(mol*s)'), n=2.00716, Ea=(29.5304,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.22536, dn = +|- 0.0267011, dEa = +|- 0.145306 kJ/mol"""), @@ -3585,7 +3557,7 @@ ) entry( - index = 166, + index = 165, label = "CH2Cl2 + CF3 <=> CClF3 + CH2Cl-2", degeneracy = 2.0, kinetics = Arrhenius(A=(169.146,'cm^3/(mol*s)'), n=3.38543, Ea=(44.8483,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12139, dn = +|- 0.0150517, dEa = +|- 0.0819108 kJ/mol"""), @@ -3612,7 +3584,7 @@ ) entry( - index = 167, + index = 166, label = "ClO-3 + CFO <=> CClFO + O", degeneracy = 1.0, kinetics = Arrhenius(A=(589857,'cm^3/(mol*s)'), n=1.65372, Ea=(28.2843,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05345, dn = +|- 0.00684134, dEa = +|- 0.0372303 kJ/mol"""), @@ -3635,7 +3607,7 @@ ) entry( - index = 168, + index = 167, label = "C4H7Cl + H <=> ClH-2 + C4H7", degeneracy = 1.0, kinetics = Arrhenius(A=(7.42968e+07,'cm^3/(mol*s)'), n=1.88465, Ea=(46.2174,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.16471, dn = +|- 0.0200323, dEa = +|- 0.109015 kJ/mol"""), @@ -3666,7 +3638,7 @@ ) entry( - index = 169, + index = 168, label = "CCl2O + H <=> ClH-2 + CClO", degeneracy = 2.0, kinetics = Arrhenius(A=(1.34563e+08,'cm^3/(mol*s)'), n=1.83026, Ea=(24.9557,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1627, dn = +|- 0.0198054, dEa = +|- 0.10778 kJ/mol"""), @@ -3689,7 +3661,7 @@ ) entry( - index = 170, + index = 169, label = "C2Cl3F3 + H <=> ClH-2 + C2Cl2F3", degeneracy = 3.0, kinetics = Arrhenius(A=(3.93247e+08,'cm^3/(mol*s)'), n=1.7963, Ea=(27.6198,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14261, dn = +|- 0.0175146, dEa = +|- 0.0953139 kJ/mol"""), @@ -3715,7 +3687,7 @@ ) entry( - index = 171, + index = 170, label = "CCl2F2 + CH3 <=> CH3Cl-2 + CClF2", degeneracy = 2.0, kinetics = Arrhenius(A=(12306.9,'cm^3/(mol*s)'), n=2.71255, Ea=(51.3353,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08845, dn = +|- 0.011135, dEa = +|- 0.0605964 kJ/mol"""), @@ -3742,7 +3714,7 @@ ) entry( - index = 172, + index = 171, label = "C2H5ClO-2 + O <=> ClO-3 + C2H5O-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.5379e+08,'cm^3/(mol*s)'), n=1.59378, Ea=(-0.151855,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02238, dn = +|- 0.00290798, dEa = +|- 0.0158251 kJ/mol"""), @@ -3770,7 +3742,7 @@ ) entry( - index = 173, + index = 172, label = "CH2Cl2 + CH2Br <=> CH2BrCl + CH2Cl-2", degeneracy = 2.0, kinetics = Arrhenius(A=(4096.87,'cm^3/(mol*s)'), n=2.00995, Ea=(72.76,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.00552, dn = +|- 0.000723727, dEa = +|- 0.0039385 kJ/mol"""), @@ -3796,7 +3768,7 @@ ) entry( - index = 174, + index = 173, label = "C2Cl6 + CH3 <=> CH3Cl-2 + C2Cl5", degeneracy = 6.0, kinetics = Arrhenius(A=(61254.6,'cm^3/(mol*s)'), n=2.77509, Ea=(40.8245,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06745, dn = +|- 0.00857493, dEa = +|- 0.0466644 kJ/mol"""), @@ -3825,7 +3797,7 @@ ) entry( - index = 175, + index = 174, label = "CHCl3 + CH2Cl-2 <=> CH2Cl2 + CHCl2", degeneracy = 3.0, kinetics = Arrhenius(A=(5143.18,'cm^3/(mol*s)'), n=1.9068, Ea=(48.9097,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03458, dn = +|- 0.00446603, dEa = +|- 0.024304 kJ/mol"""), @@ -3852,7 +3824,7 @@ ) entry( - index = 176, + index = 175, label = "CH2Cl2 + C2H3-2 <=> C2H3Cl-2 + CH2Cl-2", degeneracy = 2.0, kinetics = Arrhenius(A=(709.333,'cm^3/(mol*s)'), n=3.20018, Ea=(34.7131,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06789, dn = +|- 0.00863027, dEa = +|- 0.0469656 kJ/mol"""), @@ -3880,7 +3852,7 @@ ) entry( - index = 177, + index = 176, label = "C3H6Cl2 + CH2F <=> CH2ClF + C3H6Cl-7", degeneracy = 2.0, kinetics = Arrhenius(A=(671.175,'cm^3/(mol*s)'), n=3.00594, Ea=(48.0169,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.00595, dn = +|- 0.00077967, dEa = +|- 0.00424294 kJ/mol"""), @@ -3913,7 +3885,7 @@ ) entry( - index = 178, + index = 177, label = "CH2BrCl + CH3 <=> CH3Cl-2 + CH2Br", degeneracy = 1.0, kinetics = Arrhenius(A=(3005.42,'cm^3/(mol*s)'), n=2.90586, Ea=(66.3756,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.039, dn = +|- 0.00502588, dEa = +|- 0.0273506 kJ/mol"""), @@ -3939,7 +3911,7 @@ ) entry( - index = 179, + index = 178, label = "ClHO-2 + C2H3ClF <=> C2H3Cl2F + HO", degeneracy = 1.0, kinetics = Arrhenius(A=(25.9217,'cm^3/(mol*s)'), n=3.15405, Ea=(-2.33293,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04401, dn = +|- 0.00565879, dEa = +|- 0.0307949 kJ/mol"""), @@ -3966,7 +3938,7 @@ ) entry( - index = 180, + index = 179, label = "C2H4Cl2O + CH3 <=> CH3Cl-2 + C2H4ClO-2", degeneracy = 2.0, kinetics = Arrhenius(A=(8323.64,'cm^3/(mol*s)'), n=2.75776, Ea=(53.3391,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08108, dn = +|- 0.0102422, dEa = +|- 0.0557376 kJ/mol"""), @@ -3996,7 +3968,7 @@ ) entry( - index = 181, + index = 180, label = "C2H2Cl2 + H <=> ClH-2 + C2H2Cl-2", degeneracy = 2.0, kinetics = Arrhenius(A=(1.10586e+08,'cm^3/(mol*s)'), n=1.9091, Ea=(36.7923,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.20433, dn = +|- 0.0244261, dEa = +|- 0.132926 kJ/mol"""), @@ -4021,7 +3993,7 @@ ) entry( - index = 182, + index = 181, label = "ClO-3 + H <=> ClH-2 + O", degeneracy = 1.0, kinetics = Arrhenius(A=(5.99623e+09,'cm^3/(mol*s)'), n=1.20842, Ea=(11.801,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08452, dn = +|- 0.0106595, dEa = +|- 0.0580086 kJ/mol"""), @@ -4042,7 +4014,7 @@ ) entry( - index = 183, + index = 182, label = "CH3Cl-2 + H <=> ClH-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.59764e+07,'cm^3/(mol*s)'), n=2.07537, Ea=(33.054,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.25697, dn = +|- 0.0300472, dEa = +|- 0.163516 kJ/mol"""), @@ -4066,7 +4038,7 @@ ) entry( - index = 184, + index = 183, label = "CH3ClO-2 + H <=> ClH-2 + CH3O-3", degeneracy = 1.0, kinetics = Arrhenius(A=(2.8207e+07,'cm^3/(mol*s)'), n=1.91432, Ea=(26.9905,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.18749, dn = +|- 0.0225768, dEa = +|- 0.122862 kJ/mol"""), @@ -4091,7 +4063,7 @@ ) entry( - index = 185, + index = 184, label = "ClHO-2 + CHCl2 <=> CHCl3 + HO", degeneracy = 1.0, kinetics = Arrhenius(A=(71.5617,'cm^3/(mol*s)'), n=3.06916, Ea=(6.22331,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.01411, dn = +|- 0.00184138, dEa = +|- 0.0100207 kJ/mol"""), @@ -4116,7 +4088,7 @@ ) entry( - index = 186, + index = 185, label = "ClO-3 + C2H3-2 <=> C2H3Cl-2 + O", degeneracy = 1.0, kinetics = Arrhenius(A=(2855.47,'cm^3/(mol*s)'), n=2.56268, Ea=(6.09476,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02474, dn = +|- 0.00321021, dEa = +|- 0.0174698 kJ/mol"""), @@ -4141,7 +4113,7 @@ ) entry( - index = 187, + index = 186, label = "CH3Cl-2 + CH2-2 <=> CH2Cl + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(175826,'cm^3/(mol*s)'), n=2.33022, Ea=(53.7341,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.10284, dn = +|- 0.0128601, dEa = +|- 0.0699841 kJ/mol"""), @@ -4167,7 +4139,7 @@ ) entry( - index = 188, + index = 187, label = "CH2Cl2 + H <=> ClH-2 + CH2Cl-2", degeneracy = 2.0, kinetics = Arrhenius(A=(5.76038e+07,'cm^3/(mol*s)'), n=1.94327, Ea=(26.4699,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.20116, dn = +|- 0.02408, dEa = +|- 0.131043 kJ/mol"""), @@ -4191,7 +4163,7 @@ ) entry( - index = 189, + index = 188, label = "C2H4Cl2-2 + H <=> ClH-2 + C2H4Cl-3", degeneracy = 2.0, kinetics = Arrhenius(A=(5.70062e+07,'cm^3/(mol*s)'), n=1.97907, Ea=(27.5456,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21617, dn = +|- 0.0257118, dEa = +|- 0.139922 kJ/mol"""), @@ -4218,7 +4190,7 @@ ) entry( - index = 190, + index = 189, label = "C3H6ClF + CH2F <=> CH2ClF + C3H6F", degeneracy = 1.0, kinetics = Arrhenius(A=(14873.4,'cm^3/(mol*s)'), n=1.93367, Ea=(56.6062,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02492, dn = +|- 0.00323348, dEa = +|- 0.0175965 kJ/mol"""), @@ -4251,7 +4223,7 @@ ) entry( - index = 191, + index = 190, label = "ClHO-2 + C2Cl2F3 <=> C2Cl3F3 + HO", degeneracy = 1.0, kinetics = Arrhenius(A=(11.9048,'cm^3/(mol*s)'), n=3.22184, Ea=(21.2228,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06411, dn = +|- 0.0081644, dEa = +|- 0.0444304 kJ/mol"""), @@ -4278,7 +4250,7 @@ ) entry( - index = 192, + index = 191, label = "C4H6Cl3F + H <=> ClH-2 + C4H6Cl2F", degeneracy = 3.0, kinetics = Arrhenius(A=(1.40841e+08,'cm^3/(mol*s)'), n=1.75719, Ea=(11.0326,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.114, dn = +|- 0.0141836, dEa = +|- 0.0771868 kJ/mol"""), @@ -4311,7 +4283,7 @@ ) entry( - index = 193, + index = 192, label = "C4H9Cl-2 + H <=> ClH-2 + C4H9-2", degeneracy = 1.0, kinetics = Arrhenius(A=(4.78004e+07,'cm^3/(mol*s)'), n=1.9284, Ea=(27.5148,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.19651, dn = +|- 0.0235708, dEa = +|- 0.128271 kJ/mol"""), @@ -4344,7 +4316,7 @@ ) entry( - index = 194, + index = 193, label = "ClO-3 + CCl3-2 <=> CCl4 + O", degeneracy = 1.0, kinetics = Arrhenius(A=(56787.5,'cm^3/(mol*s)'), n=1.80944, Ea=(49.22,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.11315, dn = +|- 0.0140832, dEa = +|- 0.0766405 kJ/mol"""), @@ -4368,7 +4340,7 @@ ) entry( - index = 195, + index = 194, label = "CCl4 + CH3 <=> CH3Cl-2 + CCl3-2", degeneracy = 4.0, kinetics = Arrhenius(A=(114819,'cm^3/(mol*s)'), n=2.77954, Ea=(26.778,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06565, dn = +|- 0.00835344, dEa = +|- 0.0454591 kJ/mol"""), @@ -4395,7 +4367,7 @@ ) entry( - index = 196, + index = 195, label = "CCl2F2 + C2H5-2 <=> C2H5Cl + CClF2", degeneracy = 2.0, kinetics = Arrhenius(A=(16870.5,'cm^3/(mol*s)'), n=1.82185, Ea=(41.7134,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04151, dn = +|- 0.00534405, dEa = +|- 0.0290821 kJ/mol"""), @@ -4425,7 +4397,7 @@ ) entry( - index = 197, + index = 196, label = "C2H3Cl3 + CF3 <=> CClF3 + C2H3Cl2-3", degeneracy = 3.0, kinetics = Arrhenius(A=(507.899,'cm^3/(mol*s)'), n=3.21727, Ea=(37.6247,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07457, dn = +|- 0.00944874, dEa = +|- 0.0514197 kJ/mol"""), @@ -4454,7 +4426,7 @@ ) entry( - index = 198, + index = 197, label = "Cl2 + CCl2F <=> CCl3F + Cl", degeneracy = 2.0, kinetics = Arrhenius(A=(40289.7,'cm^3/(mol*s)'), n=2.57076, Ea=(1.63465,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02715, dn = +|- 0.00351889, dEa = +|- 0.0191496 kJ/mol"""), @@ -4477,7 +4449,7 @@ ) entry( - index = 199, + index = 198, label = "CH3Cl-2 + CHF2 <=> CHClF2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(23.7629,'cm^3/(mol*s)'), n=3.44894, Ea=(60.7232,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14391, dn = +|- 0.0176643, dEa = +|- 0.0961285 kJ/mol"""), @@ -4504,7 +4476,7 @@ ) entry( - index = 200, + index = 199, label = "C3H4Cl2-2 + H <=> ClH-2 + C3H4Cl-2", degeneracy = 1.0, kinetics = Arrhenius(A=(5.77168e+07,'cm^3/(mol*s)'), n=1.89866, Ea=(45.4348,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1726, dn = +|- 0.0209191, dEa = +|- 0.113841 kJ/mol"""), @@ -4532,7 +4504,7 @@ ) entry( - index = 201, + index = 200, label = "ClO-3 + C3H6Cl-6 <=> C3H6Cl2-3 + O", degeneracy = 1.0, kinetics = Arrhenius(A=(495.128,'cm^3/(mol*s)'), n=2.66142, Ea=(17.7217,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07389, dn = +|- 0.00936614, dEa = +|- 0.0509702 kJ/mol"""), @@ -4561,7 +4533,7 @@ ) entry( - index = 202, + index = 201, label = "CH2BrCl + H <=> ClH-2 + CH2Br", degeneracy = 1.0, kinetics = Arrhenius(A=(2.68653e+07,'cm^3/(mol*s)'), n=1.9768, Ea=(34.9034,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.22377, dn = +|- 0.0265308, dEa = +|- 0.14438 kJ/mol"""), @@ -4584,7 +4556,7 @@ ) entry( - index = 203, + index = 202, label = "C3H5Cl-2 + H <=> ClH-2 + C3H5-3", degeneracy = 1.0, kinetics = Arrhenius(A=(4.32043e+07,'cm^3/(mol*s)'), n=1.91844, Ea=(22.9782,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.18321, dn = +|- 0.0221019, dEa = +|- 0.120278 kJ/mol"""), @@ -4612,7 +4584,7 @@ ) entry( - index = 204, + index = 203, label = "CHCl3O + CH3 <=> CH3Cl-2 + CHCl2O-2", degeneracy = 3.0, kinetics = Arrhenius(A=(658020,'cm^3/(mol*s)'), n=1.76817, Ea=(33.1442,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07097, dn = +|- 0.00900825, dEa = +|- 0.0490226 kJ/mol"""), @@ -4640,7 +4612,7 @@ ) entry( - index = 205, + index = 204, label = "C2H5Cl + H <=> ClH-2 + C2H5-2", degeneracy = 1.0, kinetics = Arrhenius(A=(2.32804e+07,'cm^3/(mol*s)'), n=1.99427, Ea=(30.0451,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21837, dn = +|- 0.0259499, dEa = +|- 0.141218 kJ/mol"""), @@ -4667,7 +4639,7 @@ ) entry( - index = 206, + index = 205, label = "C2H3Cl2F + CH2F <=> CH2ClF + C2H3ClF", degeneracy = 2.0, kinetics = Arrhenius(A=(487.731,'cm^3/(mol*s)'), n=2.90704, Ea=(45.368,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0256, dn = +|- 0.00332084, dEa = +|- 0.0180719 kJ/mol"""), @@ -4697,7 +4669,7 @@ ) entry( - index = 207, + index = 206, label = "ClO-3 + C2Cl2F3 <=> C2Cl3F3 + O", degeneracy = 1.0, kinetics = Arrhenius(A=(8906.58,'cm^3/(mol*s)'), n=1.76738, Ea=(47.3671,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09783, dn = +|- 0.0122621, dEa = +|- 0.0667299 kJ/mol"""), @@ -4723,7 +4695,7 @@ ) entry( - index = 208, + index = 207, label = "CBrClF2 + CClF2 <=> CCl2F2 + CBrF2", degeneracy = 1.0, kinetics = Arrhenius(A=(44.8911,'cm^3/(mol*s)'), n=3.19144, Ea=(56.5628,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07553, dn = +|- 0.0095659, dEa = +|- 0.0520573 kJ/mol"""), @@ -4749,7 +4721,7 @@ ) entry( - index = 209, + index = 208, label = "C2Cl2F4 + CF3 <=> CClF3 + C2ClF4", degeneracy = 2.0, kinetics = Arrhenius(A=(342.596,'cm^3/(mol*s)'), n=3.19295, Ea=(56.9806,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07498, dn = +|- 0.00949875, dEa = +|- 0.0516918 kJ/mol"""), @@ -4778,7 +4750,7 @@ ) entry( - index = 210, + index = 209, label = "ClO-3 + C2H4ClO-2 <=> C2H4Cl2O + O", degeneracy = 1.0, kinetics = Arrhenius(A=(548.19,'cm^3/(mol*s)'), n=2.65512, Ea=(13.3747,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06186, dn = +|- 0.00788543, dEa = +|- 0.0429122 kJ/mol"""), @@ -4806,7 +4778,7 @@ ) entry( - index = 211, + index = 210, label = "C3H6BrCl + CH2F <=> CH2ClF + C3H6Br", degeneracy = 1.0, kinetics = Arrhenius(A=(463.85,'cm^3/(mol*s)'), n=2.94202, Ea=(52.8466,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02218, dn = +|- 0.00288177, dEa = +|- 0.0156825 kJ/mol"""), @@ -4838,7 +4810,7 @@ ) entry( - index = 212, + index = 211, label = "C2H2Cl4-2 + H <=> ClH-2 + C2H2Cl3-2", degeneracy = 3.0, kinetics = Arrhenius(A=(1.77982e+08,'cm^3/(mol*s)'), n=1.76709, Ea=(10.499,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.11548, dn = +|- 0.0143582, dEa = +|- 0.0781367 kJ/mol"""), @@ -4865,7 +4837,7 @@ ) entry( - index = 213, + index = 212, label = "C4H9Cl + H <=> ClH-2 + C4H9-4", degeneracy = 1.0, kinetics = Arrhenius(A=(6.94625e+07,'cm^3/(mol*s)'), n=1.97883, Ea=(27.4378,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.2094, dn = +|- 0.0249787, dEa = +|- 0.135933 kJ/mol"""), @@ -4898,7 +4870,7 @@ ) entry( - index = 214, + index = 213, label = "ClO-3 + C3H6Cl-7 <=> C3H6Cl2 + O", degeneracy = 1.0, kinetics = Arrhenius(A=(107105,'cm^3/(mol*s)'), n=1.56368, Ea=(20.9671,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02665, dn = +|- 0.00345482, dEa = +|- 0.018801 kJ/mol"""), @@ -4927,7 +4899,7 @@ ) entry( - index = 215, + index = 214, label = "ClHO-2 + CClO <=> CCl2O + HO", degeneracy = 1.0, kinetics = Arrhenius(A=(102.465,'cm^3/(mol*s)'), n=3.10435, Ea=(3.67657,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0233, dn = +|- 0.00302642, dEa = +|- 0.0164696 kJ/mol"""), @@ -4951,7 +4923,7 @@ ) entry( - index = 216, + index = 215, label = "ClO-3 + CClO <=> CCl2O + O", degeneracy = 1.0, kinetics = Arrhenius(A=(776813,'cm^3/(mol*s)'), n=1.65286, Ea=(37.9191,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05343, dn = +|- 0.00683791, dEa = +|- 0.0372116 kJ/mol"""), @@ -4974,7 +4946,7 @@ ) entry( - index = 217, + index = 216, label = "C4H8Cl2-3 + H <=> ClH-2 + C4H8Cl-3", degeneracy = 1.0, kinetics = Arrhenius(A=(5.53542e+07,'cm^3/(mol*s)'), n=1.81573, Ea=(12.8846,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14111, dn = +|- 0.0173427, dEa = +|- 0.0943781 kJ/mol"""), @@ -5007,7 +4979,7 @@ ) entry( - index = 218, + index = 217, label = "CH3Cl-2 + CF3 <=> CClF3 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(29.1371,'cm^3/(mol*s)'), n=3.55919, Ea=(55.3669,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.17656, dn = +|- 0.0213618, dEa = +|- 0.11625 kJ/mol"""), @@ -5034,7 +5006,7 @@ ) entry( - index = 219, + index = 218, label = "C2H2Cl4-3 + H <=> ClH-2 + C2H2Cl3-3", degeneracy = 1.0, kinetics = Arrhenius(A=(3.47298e+07,'cm^3/(mol*s)'), n=1.98737, Ea=(21.4492,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21404, dn = +|- 0.0254819, dEa = +|- 0.138672 kJ/mol"""), @@ -5061,7 +5033,7 @@ ) entry( - index = 220, + index = 219, label = "CCl2F2 + H <=> ClH-2 + CClF2", degeneracy = 2.0, kinetics = Arrhenius(A=(1.6836e+08,'cm^3/(mol*s)'), n=1.82792, Ea=(23.5253,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.16478, dn = +|- 0.0200399, dEa = +|- 0.109056 kJ/mol"""), @@ -5085,7 +5057,7 @@ ) entry( - index = 221, + index = 220, label = "C3H5Cl3-3 + C3H6F <=> C3H6ClF + C3H5Cl2-4", degeneracy = 3.0, kinetics = Arrhenius(A=(20.0857,'cm^3/(mol*s)'), n=3.1208, Ea=(30.7921,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05731, dn = +|- 0.00732099, dEa = +|- 0.0398406 kJ/mol"""), @@ -5123,7 +5095,7 @@ ) entry( - index = 222, + index = 221, label = "C4H7Cl3-2 + H <=> ClH-2 + C4H7Cl2-2", degeneracy = 1.0, kinetics = Arrhenius(A=(2.09185e+08,'cm^3/(mol*s)'), n=1.80526, Ea=(10.9209,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.13101, dn = +|- 0.0161739, dEa = +|- 0.0880175 kJ/mol"""), @@ -5156,7 +5128,7 @@ ) entry( - index = 223, + index = 222, label = "ClHO-2 + CH2-2 <=> CH2Cl + HO", degeneracy = 1.0, kinetics = Arrhenius(A=(5191.64,'cm^3/(mol*s)'), n=2.99789, Ea=(-4.01602,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.01347, dn = +|- 0.0017573, dEa = +|- 0.00956317 kJ/mol"""), @@ -5180,7 +5152,7 @@ ) entry( - index = 224, + index = 223, label = "C2HCl3-2 + H <=> ClH-2 + C2HCl2-2", degeneracy = 2.0, kinetics = Arrhenius(A=(3.48816e+10,'cm^3/(mol*s)'), n=0.915521, Ea=(32.3349,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.20696, dn = +|- 0.0247136, dEa = +|- 0.13449 kJ/mol"""), @@ -5205,7 +5177,7 @@ ) entry( - index = 225, + index = 224, label = "ClO-3 + C2H3Cl2-3 <=> C2H3Cl3 + O", degeneracy = 1.0, kinetics = Arrhenius(A=(27169,'cm^3/(mol*s)'), n=1.73665, Ea=(32.5895,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09322, dn = +|- 0.0117101, dEa = +|- 0.0637258 kJ/mol"""), @@ -5232,7 +5204,7 @@ ) entry( - index = 226, + index = 225, label = "CCl3F + CH3 <=> CH3Cl-2 + CCl2F", degeneracy = 3.0, kinetics = Arrhenius(A=(68627.7,'cm^3/(mol*s)'), n=2.75, Ea=(38.2043,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07535, dn = +|- 0.00954405, dEa = +|- 0.0519383 kJ/mol"""), @@ -5259,7 +5231,7 @@ ) entry( - index = 227, + index = 226, label = "CHClF2 + H <=> ClH-2 + CHF2", degeneracy = 1.0, kinetics = Arrhenius(A=(3.44569e+07,'cm^3/(mol*s)'), n=1.89428, Ea=(34.0612,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.19222, dn = +|- 0.0230989, dEa = +|- 0.125703 kJ/mol"""), @@ -5283,7 +5255,7 @@ ) entry( - index = 228, + index = 227, label = "CCl4 + C2H5-2 <=> C2H5Cl + CCl3-2", degeneracy = 4.0, kinetics = Arrhenius(A=(35918.6,'cm^3/(mol*s)'), n=1.86068, Ea=(15.7996,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03121, dn = +|- 0.00403747, dEa = +|- 0.0219718 kJ/mol"""), @@ -5313,7 +5285,7 @@ ) entry( - index = 229, + index = 228, label = "C2H3ClO-2 + H <=> ClH-2 + C2H3O-2", degeneracy = 1.0, kinetics = Arrhenius(A=(6.88575e+07,'cm^3/(mol*s)'), n=1.80771, Ea=(26.9997,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14779, dn = +|- 0.0181094, dEa = +|- 0.0985506 kJ/mol"""), @@ -5339,7 +5311,7 @@ ) entry( - index = 230, + index = 229, label = "ClO-3 + C3H7-4 <=> C3H7Cl-2 + O", degeneracy = 1.0, kinetics = Arrhenius(A=(1756.62,'cm^3/(mol*s)'), n=2.4222, Ea=(13.549,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0153, dn = +|- 0.00199532, dEa = +|- 0.0108585 kJ/mol"""), @@ -5369,7 +5341,7 @@ ) entry( - index = 231, + index = 230, label = "C2H4Cl2 + H <=> ClH-2 + C2H4Cl-2", degeneracy = 2.0, kinetics = Arrhenius(A=(9.19835e+07,'cm^3/(mol*s)'), n=1.91565, Ea=(22.4696,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.18781, dn = +|- 0.0226118, dEa = +|- 0.123052 kJ/mol"""), @@ -5396,7 +5368,7 @@ ) entry( - index = 232, + index = 231, label = "ClHO-2 + C2H4F-2 <=> C2H4ClF-2 + HO", degeneracy = 1.0, kinetics = Arrhenius(A=(108.085,'cm^3/(mol*s)'), n=2.9324, Ea=(-0.871087,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03187, dn = +|- 0.00412164, dEa = +|- 0.0224298 kJ/mol"""), @@ -5423,7 +5395,7 @@ ) entry( - index = 233, + index = 232, label = "C2H3Cl2F + CH3 <=> CH3Cl-2 + C2H3ClF", degeneracy = 2.0, kinetics = Arrhenius(A=(36814.2,'cm^3/(mol*s)'), n=2.76105, Ea=(50.9567,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07689, dn = +|- 0.00973286, dEa = +|- 0.0529659 kJ/mol"""), @@ -5453,7 +5425,7 @@ ) entry( - index = 234, + index = 233, label = "CHClO-2 + H <=> ClH-2 + CHO", degeneracy = 1.0, kinetics = Arrhenius(A=(2.40657e+07,'cm^3/(mol*s)'), n=1.94769, Ea=(32.2937,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.20796, dn = +|- 0.0248225, dEa = +|- 0.135083 kJ/mol"""), @@ -5476,7 +5448,7 @@ ) entry( - index = 235, + index = 234, label = "CCl3F + C2H5-2 <=> C2H5Cl + CCl2F", degeneracy = 3.0, kinetics = Arrhenius(A=(957.392,'cm^3/(mol*s)'), n=2.84493, Ea=(27.8664,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03472, dn = +|- 0.00448469, dEa = +|- 0.0244055 kJ/mol"""), @@ -5506,7 +5478,7 @@ ) entry( - index = 236, + index = 235, label = "CHCl3 + H <=> ClH-2 + CHCl2", degeneracy = 3.0, kinetics = Arrhenius(A=(2.28397e+08,'cm^3/(mol*s)'), n=1.83137, Ea=(18.749,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14773, dn = +|- 0.0181028, dEa = +|- 0.098515 kJ/mol"""), @@ -5530,7 +5502,7 @@ ) entry( - index = 237, + index = 236, label = "C2H5ClO-2 + H <=> ClH-2 + C2H5O-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.43758e+09,'cm^3/(mol*s)'), n=1.62878, Ea=(-0.698534,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02963, dn = +|- 0.0038365, dEa = +|- 0.0208781 kJ/mol"""), @@ -5558,7 +5530,7 @@ ) entry( - index = 238, + index = 237, label = "CH2BrCl + CClF2 <=> CCl2F2 + CH2Br", degeneracy = 1.0, kinetics = Arrhenius(A=(5.12823,'cm^3/(mol*s)'), n=3.42232, Ea=(62.1671,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.13483, dn = +|- 0.0166171, dEa = +|- 0.0904299 kJ/mol"""), diff --git a/input/kinetics/families/F_Abstraction/training/reactions.py b/input/kinetics/families/F_Abstraction/training/reactions.py index dd3a0e90ce..867f615638 100644 --- a/input/kinetics/families/F_Abstraction/training/reactions.py +++ b/input/kinetics/families/F_Abstraction/training/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "F2 + CF3 <=> CF4_p23 + F_p1", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """From NIST CH2F2 model""", ) @@ -20,7 +20,7 @@ index = 1, label = "CH3 + F2 <=> CH3F_p23 + F_p1", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """From NIST CH2F2 model""", ) @@ -52,9 +52,8 @@ shortDesc = """Calculated at m062x/cc-pVTZ level with AutoTST""", ) - entry( - index = 6, + index = 5, label = "C[C](C)F_r12 + CH3 <=> C[C]C_p1 + CH3F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(44.7723,'cm^3/(mol*s)'), n=3.46134, Ea=(198.066,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.33304, dn = +|- 0.0377664, dEa = +|- 0.205523 kJ/mol"""), @@ -63,7 +62,7 @@ ) entry( - index = 7, + index = 6, label = "CDC(C)F_r12 + CH3 <=> CD[C]C_p1 + CH3F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(25.027,'cm^3/(mol*s)'), n=3.59925, Ea=(209.739,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.41534, dn = +|- 0.0456373, dEa = +|- 0.248357 kJ/mol"""), @@ -72,7 +71,7 @@ ) entry( - index = 8, + index = 7, label = "CDCF_r12 + CH3 <=> [CH]DC_p1 + CH3F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(5.7299,'cm^3/(mol*s)'), n=3.76087, Ea=(211.861,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.50616, dn = +|- 0.0538082, dEa = +|- 0.292822 kJ/mol"""), @@ -81,7 +80,7 @@ ) entry( - index = 9, + index = 8, label = "COF_r12 + CH3 <=> C[O]_p1 + CH3F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(476.496,'cm^3/(mol*s)'), n=3.27616, Ea=(30.5726,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1197, dn = +|- 0.0148542, dEa = +|- 0.0808358 kJ/mol"""), @@ -90,7 +89,7 @@ ) entry( - index = 10, + index = 9, label = "OD[C]F_r12 + CH3 <=> [C]DO_p1 + CH3F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(1.28573,'cm^3/(mol*s)'), n=3.56699, Ea=(285.117,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.47481, dn = +|- 0.0510453, dEa = +|- 0.277787 kJ/mol"""), @@ -99,7 +98,7 @@ ) entry( - index = 11, + index = 10, label = "[OH]_r3 + FCCl_r12 <=> [CH2]Cl_p1 + OF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(3819.03,'cm^3/(mol*s)'), n=3.24993, Ea=(296.719,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.30163, dn = +|- 0.0346344, dEa = +|- 0.188479 kJ/mol"""), @@ -108,7 +107,7 @@ ) entry( - index = 12, + index = 11, label = "CC(C)F_r12 + CH3 <=> C[CH]C_p1 + CH3F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(12.1333,'cm^3/(mol*s)'), n=3.66599, Ea=(177.696,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.43808, dn = +|- 0.0477313, dEa = +|- 0.259752 kJ/mol"""), @@ -117,7 +116,7 @@ ) entry( - index = 13, + index = 12, label = "[O]_r3 + CDC(C)F_r12 <=> CD[C]C_p1 + [O]F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(7.30096e+06,'cm^3/(mol*s)'), n=2.36151, Ea=(340.16,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.32769, dn = +|- 0.0372388, dEa = +|- 0.202652 kJ/mol"""), @@ -126,7 +125,7 @@ ) entry( - index = 14, + index = 13, label = "O[CH]F_r12 + CH3 <=> [CH]O_p1 + CH3F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(22.5043,'cm^3/(mol*s)'), n=3.69111, Ea=(210.267,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.47535, dn = +|- 0.0510929, dEa = +|- 0.278045 kJ/mol"""), @@ -135,7 +134,7 @@ ) entry( - index = 15, + index = 14, label = "[O]_r3 + O[CH]F_r12 <=> [CH]O_p1 + [O]F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(1.32859e+06,'cm^3/(mol*s)'), n=2.43214, Ea=(338.639,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.36874, dn = +|- 0.0412392, dEa = +|- 0.224422 kJ/mol"""), @@ -144,7 +143,7 @@ ) entry( - index = 16, + index = 15, label = "CCF_r12 + CH3 <=> C[CH2]_p1 + CH3F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(2.55252,'cm^3/(mol*s)'), n=3.81157, Ea=(177.558,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.51478, dn = +|- 0.054558, dEa = +|- 0.296903 kJ/mol"""), @@ -153,7 +152,7 @@ ) entry( - index = 17, + index = 16, label = "C[CH]F_r12 + CH3 <=> [CH]C_p1 + CH3F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(573.04,'cm^3/(mol*s)'), n=2.60489, Ea=(198.39,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.40606, dn = +|- 0.0447736, dEa = +|- 0.243656 kJ/mol"""), @@ -162,7 +161,7 @@ ) entry( - index = 18, + index = 17, label = "[O]O_r3 + [O]F_r12 <=> [O]_p1 + OOF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(1110.26,'cm^3/(mol*s)'), n=2.89721, Ea=(154.45,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14664, dn = +|- 0.0179773, dEa = +|- 0.0978319 kJ/mol"""), @@ -171,7 +170,7 @@ ) entry( - index = 19, + index = 18, label = "OCF_r12 + CH3 <=> [CH2]O_p1 + CH3F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(5.29538,'cm^3/(mol*s)'), n=3.74, Ea=(187.567,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.45152, dn = +|- 0.048954, dEa = +|- 0.266406 kJ/mol"""), @@ -180,7 +179,7 @@ ) entry( - index = 20, + index = 19, label = "[O]O_r3 + O[CH]F_r12 <=> [CH]O_p1 + OOF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(3.55718,'cm^3/(mol*s)'), n=3.53988, Ea=(393.383,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12198, dn = +|- 0.0151213, dEa = +|- 0.0822898 kJ/mol"""), @@ -189,7 +188,7 @@ ) entry( - index = 21, + index = 20, label = "[OH]_r3 + CDCDCF_r12 <=> [CH]DCDC_p1 + OF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(377.996,'cm^3/(mol*s)'), n=3.50982, Ea=(274.491,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.51727, dn = +|- 0.0547737, dEa = +|- 0.298076 kJ/mol"""), @@ -198,7 +197,7 @@ ) entry( - index = 22, + index = 21, label = "[OH]_r3 + C[C](C)F_r12 <=> C[C]C_p1 + OF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(95239.3,'cm^3/(mol*s)'), n=2.75763, Ea=(322.353,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09238, dn = +|- 0.0116086, dEa = +|- 0.0631737 kJ/mol"""), @@ -207,7 +206,7 @@ ) entry( - index = 23, + index = 22, label = "C[C](O)F_r12 + CH3 <=> C[C]O_p1 + CH3F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(35.032,'cm^3/(mol*s)'), n=3.5135, Ea=(211.783,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.38305, dn = +|- 0.0426058, dEa = +|- 0.231859 kJ/mol"""), @@ -216,7 +215,7 @@ ) entry( - index = 24, + index = 23, label = "[O]O_r3 + C[C](C)F_r12 <=> C[C]C_p1 + OOF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(115.787,'cm^3/(mol*s)'), n=3.43806, Ea=(384.463,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.10975, dn = +|- 0.0136817, dEa = +|- 0.0744553 kJ/mol"""), @@ -225,7 +224,7 @@ ) entry( - index = 25, + index = 24, label = "[OH]_r3 + CD[C]F_r12 <=> [C]DC_p1 + OF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(38723.5,'cm^3/(mol*s)'), n=2.8378, Ea=(400.231,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12789, dn = +|- 0.0158118, dEa = +|- 0.0860473 kJ/mol"""), @@ -234,7 +233,7 @@ ) entry( - index = 26, + index = 25, label = "[O]_r3 + COF_r12 <=> C[O]_p1 + [O]F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(640932,'cm^3/(mol*s)'), n=2.39839, Ea=(106.019,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.45066, dn = +|- 0.048876, dEa = +|- 0.265982 kJ/mol"""), @@ -243,7 +242,7 @@ ) entry( - index = 27, + index = 26, label = "[O]O_r3 + FCCl_r12 <=> [CH2]Cl_p1 + OOF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(6.65995,'cm^3/(mol*s)'), n=3.94804, Ea=(353.81,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.32684, dn = +|- 0.0371544, dEa = +|- 0.202193 kJ/mol"""), @@ -252,7 +251,7 @@ ) entry( - index = 28, + index = 27, label = "[OH]_r3 + CCCF_r12 <=> [CH2]CC_p1 + OF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(1525.14,'cm^3/(mol*s)'), n=3.216, Ea=(295.362,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.25443, dn = +|- 0.0297815, dEa = +|- 0.16207 kJ/mol"""), @@ -261,7 +260,7 @@ ) entry( - index = 29, + index = 28, label = "[O]O_r3 + CDC(C)F_r12 <=> CD[C]C_p1 + OOF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(83.8302,'cm^3/(mol*s)'), n=3.60203, Ea=(402.485,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.16775, dn = +|- 0.0203741, dEa = +|- 0.110875 kJ/mol"""), @@ -270,7 +269,7 @@ ) entry( - index = 30, + index = 29, label = "[O]O_r3 + CCCF_r12 <=> [CH2]CC_p1 + OOF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(5.69582,'cm^3/(mol*s)'), n=3.94767, Ea=(359.86,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.31489, dn = +|- 0.0359654, dEa = +|- 0.195722 kJ/mol"""), @@ -279,7 +278,7 @@ ) entry( - index = 31, + index = 30, label = "CCCF_r12 + CH3 <=> [CH2]CC_p1 + CH3F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(4.51365,'cm^3/(mol*s)'), n=3.78897, Ea=(180.153,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.50469, dn = +|- 0.05368, dEa = +|- 0.292125 kJ/mol"""), @@ -288,7 +287,7 @@ ) entry( - index = 32, + index = 31, label = "[OH]_r3 + CC(C)CF_r12 <=> [CH2]C(C)C_p1 + OF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(1858.43,'cm^3/(mol*s)'), n=3.22261, Ea=(297.595,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.26549, dn = +|- 0.0309346, dEa = +|- 0.168345 kJ/mol"""), @@ -297,7 +296,7 @@ ) entry( - index = 33, + index = 32, label = "[OH]_r3 + CC(C)F_r12 <=> C[CH]C_p1 + OF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(84232.2,'cm^3/(mol*s)'), n=3.00838, Ea=(296.124,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.17169, dn = +|- 0.0208173, dEa = +|- 0.113287 kJ/mol"""), @@ -306,7 +305,7 @@ ) entry( - index = 34, + index = 33, label = "[OH]_r3 + C#CF_r12 <=> [C]#C_p1 + OF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(1.72013e+06,'cm^3/(mol*s)'), n=2.4493, Ea=(387.834,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21764, dn = +|- 0.0258702, dEa = +|- 0.140785 kJ/mol"""), @@ -315,7 +314,7 @@ ) entry( - index = 35, + index = 34, label = "CC(O)F_r12 + CH3 <=> C[CH]O_p1 + CH3F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(33.8922,'cm^3/(mol*s)'), n=3.5758, Ea=(187.056,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.36885, dn = +|- 0.0412495, dEa = +|- 0.224478 kJ/mol"""), @@ -324,7 +323,7 @@ ) entry( - index = 36, + index = 35, label = "[OH]_r3 + CDC(C)F_r12 <=> CD[C]C_p1 + OF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(37912.1,'cm^3/(mol*s)'), n=2.90824, Ea=(340.726,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14025, dn = +|- 0.017243, dEa = +|- 0.093836 kJ/mol"""), @@ -333,7 +332,7 @@ ) entry( - index = 37, + index = 36, label = "[OH]_r3 + O[CH]F_r12 <=> [CH]O_p1 + OF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(4745.79,'cm^3/(mol*s)'), n=2.96408, Ea=(334.468,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.16288, dn = +|- 0.0198253, dEa = +|- 0.107889 kJ/mol"""), @@ -342,7 +341,7 @@ ) entry( - index = 38, + index = 37, label = "[OH]_r3 + OCF_r12 <=> [CH2]O_p1 + OF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(6788.58,'cm^3/(mol*s)'), n=3.1372, Ea=(304.788,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.23148, dn = +|- 0.027355, dEa = +|- 0.148865 kJ/mol"""), @@ -351,7 +350,7 @@ ) entry( - index = 39, + index = 38, label = "[OH]_r3 + O[C](O)F_r12 <=> O[C]O_p1 + OF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(44601.2,'cm^3/(mol*s)'), n=2.65475, Ea=(354.674,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03298, dn = +|- 0.00426297, dEa = +|- 0.0231989 kJ/mol"""), @@ -360,7 +359,7 @@ ) entry( - index = 40, + index = 39, label = "[O]O_r3 + CDCF_r12 <=> [CH]DC_p1 + OOF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(25.7682,'cm^3/(mol*s)'), n=3.82266, Ea=(406.027,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.25384, dn = +|- 0.0297197, dEa = +|- 0.161733 kJ/mol"""), @@ -369,7 +368,7 @@ ) entry( - index = 41, + index = 40, label = "[O]O_r3 + CCF_r12 <=> C[CH2]_p1 + OOF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(5.27349,'cm^3/(mol*s)'), n=3.9638, Ea=(356.126,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.31123, dn = +|- 0.0355991, dEa = +|- 0.193729 kJ/mol"""), @@ -378,7 +377,7 @@ ) entry( - index = 42, + index = 41, label = "O[C](O)F_r12 + CH3 <=> O[C]O_p1 + CH3F_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(17.1639,'cm^3/(mol*s)'), n=3.56319, Ea=(226.133,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.41562, dn = +|- 0.0456631, dEa = +|- 0.248497 kJ/mol"""), @@ -387,7 +386,7 @@ ) entry( - index = 43, + index = 42, label = "[OH]_r3 + C#COF_r12 <=> C#C[O]_p1 + OF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(48753.5,'cm^3/(mol*s)'), n=3.06244, Ea=(13.9612,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.20559, dn = +|- 0.0245637, dEa = +|- 0.133675 kJ/mol"""), @@ -396,7 +395,7 @@ ) entry( - index = 44, + index = 43, label = "[OH]_r3 + C[CH]F_r12 <=> [CH]C_p1 + OF_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(6632.77,'cm^3/(mol*s)'), n=2.95236, Ea=(324.109,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1674, dn = +|- 0.0203347, dEa = +|- 0.110661 kJ/mol"""), @@ -405,10 +404,10 @@ ) entry( - index = 45, + index = 44, label = "H2CCFCF3+ CF3 <=> H2CCFCF2 + CF4_p23", degeneracy = 3.0, - kinetics = Arrhenius(A=(1.15503,'cm^3/(mol*s)'), n=3.92844, Ea=(168.206,'kJ/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.15503,'cm^3/(mol*s)'), n=3.92844, Ea=(168.206,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """M062X-D3/Jun-cc-pvtz Gaussian16""", longDesc = @@ -418,7 +417,7 @@ ) entry( - index = 46, + index = 45, label = "CH2F2 + CHO <=> CHFO + CH2F", degeneracy = 2.0, kinetics = Arrhenius(A=(0.0375687,'cm^3/(mol*s)'), n=4.39321, Ea=(182.09,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.15085, dn = +|- 0.100619, dEa = +|- 0.547566 kJ/mol"""), @@ -444,7 +443,7 @@ ) entry( - index = 47, + index = 46, label = "CH3F + H <=> HF + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(0.000376675,'cm^3/(mol*s)'), n=5.08404, Ea=(91.8634,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 13.599, dn = +|- 0.342901, dEa = +|- 1.86606 kJ/mol"""), @@ -468,7 +467,7 @@ ) entry( - index = 48, + index = 47, label = "C2H4F2 + H <=> HF + C2H4F", degeneracy = 2.0, kinetics = Arrhenius(A=(0.000369729,'cm^3/(mol*s)'), n=5.13872, Ea=(109.875,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 17.0502, dn = +|- 0.372615, dEa = +|- 2.02776 kJ/mol"""), @@ -495,7 +494,7 @@ ) entry( - index = 49, + index = 48, label = "C2F4O + H <=> HF + C2F3O", degeneracy = 1.0, kinetics = Arrhenius(A=(2.80067e-14,'cm^3/(mol*s)'), n=8.17077, Ea=(92.4857,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 166.8, dn = +|- 0.672245, dEa = +|- 3.65833 kJ/mol"""), @@ -521,7 +520,7 @@ ) entry( - index = 50, + index = 49, label = "FCCl_r12 + H <=> HF + CH2Cl", degeneracy = 1.0, kinetics = Arrhenius(A=(3.57367e-05,'cm^3/(mol*s)'), n=5.32561, Ea=(91.9755,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 17.9751, dn = +|- 0.379556, dEa = +|- 2.06553 kJ/mol"""), @@ -545,7 +544,7 @@ ) entry( - index = 51, + index = 50, label = "FHO + C2H5 <=> CCF_r12 + [OH]_r3", degeneracy = 1.0, kinetics = Arrhenius(A=(9.5246,'cm^3/(mol*s)'), n=3.31308, Ea=(11.0929,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1113, dn = +|- 0.0138643, dEa = +|- 0.075449 kJ/mol"""), @@ -573,7 +572,7 @@ ) entry( - index = 52, + index = 51, label = "F2 + H <=> HF + F", degeneracy = 2.0, kinetics = Arrhenius(A=(5.87291e+10,'cm^3/(mol*s)'), n=0.785655, Ea=(4.07732,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09714, dn = +|- 0.0121793, dEa = +|- 0.066279 kJ/mol"""), @@ -594,7 +593,7 @@ ) entry( - index = 53, + index = 52, label = "OCF_r12 + CH2F <=> CH2F2 + CH3O", degeneracy = 1.0, kinetics = Arrhenius(A=(0.219252,'cm^3/(mol*s)'), n=3.91175, Ea=(165.902,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.52273, dn = +|- 0.0552462, dEa = +|- 0.300648 kJ/mol"""), @@ -622,7 +621,7 @@ ) entry( - index = 54, + index = 53, label = "CH2F2 + C3H6F <=> C3H6F2 + CH2F", degeneracy = 2.0, kinetics = Arrhenius(A=(0.0262173,'cm^3/(mol*s)'), n=4.12499, Ea=(167.866,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.66336, dn = +|- 0.0668515, dEa = +|- 0.363804 kJ/mol"""), @@ -655,7 +654,7 @@ ) entry( - index = 55, + index = 54, label = "CH2F2 + H <=> HF + CH2F", degeneracy = 2.0, kinetics = Arrhenius(A=(6.14275e-06,'cm^3/(mol*s)'), n=5.65601, Ea=(111.137,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 25.4504, dn = +|- 0.425242, dEa = +|- 2.31415 kJ/mol"""), @@ -679,7 +678,7 @@ ) entry( - index = 56, + index = 55, label = "CH3F + CH2F <=> CH2F2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(0.117844,'cm^3/(mol*s)'), n=4.09338, Ea=(156.788,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.64434, dn = +|- 0.0653408, dEa = +|- 0.355582 kJ/mol"""), @@ -706,7 +705,7 @@ ) entry( - index = 57, + index = 56, label = "COF_r12 + C2H3 <=> CDCF_r12 + CH3O-2", degeneracy = 1.0, kinetics = Arrhenius(A=(28.2278,'cm^3/(mol*s)'), n=3.44719, Ea=(10.5481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.16431, dn = +|- 0.0199864, dEa = +|- 0.108765 kJ/mol"""), @@ -735,7 +734,7 @@ ) entry( - index = 58, + index = 57, label = "OCF_r12 + CHF2 <=> CHF3 + CH3O", degeneracy = 1.0, kinetics = Arrhenius(A=(0.0632707,'cm^3/(mol*s)'), n=4.09227, Ea=(155.795,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.59478, dn = +|- 0.0613198, dEa = +|- 0.3337 kJ/mol"""), @@ -763,7 +762,7 @@ ) entry( - index = 59, + index = 58, label = "OCF_r12 + C2H4F <=> C2H4F2 + CH3O", degeneracy = 1.0, kinetics = Arrhenius(A=(0.0411856,'cm^3/(mol*s)'), n=4.0381, Ea=(156.944,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.58012, dn = +|- 0.0601061, dEa = +|- 0.327095 kJ/mol"""), @@ -794,7 +793,7 @@ ) entry( - index = 60, + index = 59, label = "CCF_r12 + H <=> HF + C2H5", degeneracy = 1.0, kinetics = Arrhenius(A=(0.00518265,'cm^3/(mol*s)'), n=4.74784, Ea=(92.3732,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 10.6934, dn = +|- 0.311322, dEa = +|- 1.6942 kJ/mol"""), @@ -821,7 +820,7 @@ ) entry( - index = 61, + index = 60, label = "OOF_r12 + C3H7 <=> CC(C)F_r12 + [O]O_r3", degeneracy = 1.0, kinetics = Arrhenius(A=(41.1983,'cm^3/(mol*s)'), n=3.20075, Ea=(2.44607,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07615, dn = +|- 0.00964146, dEa = +|- 0.0524685 kJ/mol"""), @@ -852,7 +851,7 @@ ) entry( - index = 62, + index = 61, label = "CHF3 + H <=> HF + CHF2", degeneracy = 3.0, kinetics = Arrhenius(A=(2.3778e-06,'cm^3/(mol*s)'), n=5.81354, Ea=(130.881,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 33.1148, dn = +|- 0.459828, dEa = +|- 2.50236 kJ/mol"""), @@ -876,7 +875,7 @@ ) entry( - index = 63, + index = 62, label = "OCF_r12 + H <=> HF + CH3O", degeneracy = 1.0, kinetics = Arrhenius(A=(0.0331829,'cm^3/(mol*s)'), n=4.48236, Ea=(100.723,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 8.92149, dn = +|- 0.28752, dEa = +|- 1.56468 kJ/mol"""), @@ -901,7 +900,7 @@ ) entry( - index = 64, + index = 63, label = "C2F4O + C2F5 <=> C2F6 + C2F3O", degeneracy = 1.0, kinetics = Arrhenius(A=(1.95992,'cm^3/(mol*s)'), n=3.05765, Ea=(179.705,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.65026, dn = +|- 0.0658128, dEa = +|- 0.358151 kJ/mol"""), @@ -932,7 +931,7 @@ ) entry( - index = 65, + index = 64, label = "CH3F + CHF2 <=> CHF3 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(0.0408532,'cm^3/(mol*s)'), n=4.28624, Ea=(147.449,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.72705, dn = +|- 0.0717881, dEa = +|- 0.390668 kJ/mol"""), @@ -959,7 +958,7 @@ ) entry( - index = 66, + index = 65, label = "COF_r12 + [OH]_r3 <=> FHO + CH3O-2", degeneracy = 1.0, kinetics = Arrhenius(A=(4986.4,'cm^3/(mol*s)'), n=3.19625, Ea=(104.62,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.366, dn = +|- 0.0409756, dEa = +|- 0.222988 kJ/mol"""), @@ -984,7 +983,7 @@ ) entry( - index = 67, + index = 66, label = "F2 + CFO <=> CF2O + F", degeneracy = 2.0, kinetics = Arrhenius(A=(9337.54,'cm^3/(mol*s)'), n=2.7407, Ea=(1.59476,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07704, dn = +|- 0.00975049, dEa = +|- 0.0530618 kJ/mol"""), @@ -1007,7 +1006,7 @@ ) entry( - index = 68, + index = 67, label = "CCCF_r12 + CH2F <=> CH2F2 + C3H7-2", degeneracy = 1.0, kinetics = Arrhenius(A=(0.0780562,'cm^3/(mol*s)'), n=3.96948, Ea=(152.853,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.56523, dn = +|- 0.0588623, dEa = +|- 0.320327 kJ/mol"""), @@ -1040,7 +1039,7 @@ ) entry( - index = 69, + index = 68, label = "C2H4F2-2 + CH2F <=> CH2F2 + C2H4F-2", degeneracy = 2.0, kinetics = Arrhenius(A=(0.206542,'cm^3/(mol*s)'), n=3.97927, Ea=(151.975,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.58146, dn = +|- 0.0602183, dEa = +|- 0.327706 kJ/mol"""), @@ -1070,7 +1069,7 @@ ) entry( - index = 70, + index = 69, label = "[O]F_r12 + CH3O <=> OCF_r12 + [O]_r3", degeneracy = 1.0, kinetics = Arrhenius(A=(576.508,'cm^3/(mol*s)'), n=2.8908, Ea=(21.561,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.16878, dn = +|- 0.0204899, dEa = +|- 0.111505 kJ/mol"""), @@ -1094,7 +1093,7 @@ ) entry( - index = 71, + index = 70, label = "CCF_r12 + CH2F <=> CH2F2 + C2H5", degeneracy = 1.0, kinetics = Arrhenius(A=(0.135777,'cm^3/(mol*s)'), n=3.96896, Ea=(156.525,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.57046, dn = +|- 0.0593008, dEa = +|- 0.322713 kJ/mol"""), @@ -1124,7 +1123,7 @@ ) entry( - index = 72, + index = 71, label = "CF2 + H <=> HF + CF", degeneracy = 2.0, kinetics = Arrhenius(A=(1.08514e-36,'cm^3/(mol*s)'), n=14.3629, Ea=(28.7199,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1087.21, dn = +|- 0.918527, dEa = +|- 4.99859 kJ/mol"""), @@ -1145,7 +1144,7 @@ ) entry( - index = 73, + index = 72, label = "COF_r12 + H <=> HF + CH3O-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.04105e+06,'cm^3/(mol*s)'), n=2.3137, Ea=(11.5771,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.40006, dn = +|- 0.0442111, dEa = +|- 0.240595 kJ/mol"""), @@ -1170,7 +1169,7 @@ ) entry( - index = 74, + index = 73, label = "FHO + C2H4O <=> C[C](O)F_r12 + [OH]_r3", degeneracy = 1.0, kinetics = Arrhenius(A=(34.878,'cm^3/(mol*s)'), n=3.33904, Ea=(-1.9829,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09217, dn = +|- 0.0115834, dEa = +|- 0.0630363 kJ/mol"""), @@ -1198,7 +1197,7 @@ ) entry( - index = 75, + index = 74, label = "C2F6 + H <=> HF + C2F5", degeneracy = 6.0, kinetics = Arrhenius(A=(1.06547e-07,'cm^3/(mol*s)'), n=6.28933, Ea=(117.804,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 49.9733, dn = +|- 0.513892, dEa = +|- 2.79658 kJ/mol"""), @@ -1225,7 +1224,7 @@ ) entry( - index = 76, + index = 75, label = "FHO + C4H9 <=> C4H9F + [OH]_r3", degeneracy = 1.0, kinetics = Arrhenius(A=(166.381,'cm^3/(mol*s)'), n=3.31384, Ea=(-1.84829,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09474, dn = +|- 0.0118927, dEa = +|- 0.0647194 kJ/mol"""), @@ -1259,7 +1258,7 @@ ) entry( - index = 77, + index = 76, label = "COF_r12 + CH2Cl <=> FCCl_r12 + CH3O-2", degeneracy = 1.0, kinetics = Arrhenius(A=(8.19658,'cm^3/(mol*s)'), n=3.30549, Ea=(14.6127,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.11724, dn = +|- 0.0145653, dEa = +|- 0.0792638 kJ/mol"""), @@ -1287,7 +1286,7 @@ ) entry( - index = 78, + index = 77, label = "CH3F + CF3 <=> CF4 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(4.12044,'cm^3/(mol*s)'), n=3.28057, Ea=(144.222,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.6656, dn = +|- 0.0670282, dEa = +|- 0.364765 kJ/mol"""), @@ -1314,7 +1313,7 @@ ) entry( - index = 79, + index = 78, label = "CF4 + H <=> HF + CF3", degeneracy = 4.0, kinetics = Arrhenius(A=(2.33328e-05,'cm^3/(mol*s)'), n=5.5678, Ea=(144.463,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 29.9881, dn = +|- 0.446798, dEa = +|- 2.43146 kJ/mol"""), @@ -1338,7 +1337,7 @@ ) entry( - index = 80, + index = 79, label = "CH3F + CHO <=> CHFO + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(0.0380839,'cm^3/(mol*s)'), n=4.48675, Ea=(158.561,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.17165, dn = +|- 0.101884, dEa = +|- 0.554448 kJ/mol"""), @@ -1364,7 +1363,7 @@ ) entry( - index = 81, + index = 80, label = "C2H3F3 + CH2F <=> CH2F2 + C2H3F2", degeneracy = 2.0, kinetics = Arrhenius(A=(0.700958,'cm^3/(mol*s)'), n=3.85832, Ea=(170.202,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.5478, dn = +|- 0.0573912, dEa = +|- 0.312321 kJ/mol"""), @@ -1394,7 +1393,7 @@ ) entry( - index = 82, + index = 81, label = "COF_r12 + C3H7-2 <=> CCCF_r12 + CH3O-2", degeneracy = 1.0, kinetics = Arrhenius(A=(3.20903,'cm^3/(mol*s)'), n=3.28294, Ea=(7.36724,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09983, dn = +|- 0.0125013, dEa = +|- 0.0680315 kJ/mol"""), @@ -1428,7 +1427,7 @@ ) entry( - index = 83, + index = 82, label = "CCF_r12 + CHO <=> CHFO + C2H5", degeneracy = 1.0, kinetics = Arrhenius(A=(0.0911574,'cm^3/(mol*s)'), n=4.14961, Ea=(160.609,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.82008, dn = +|- 0.078681, dEa = +|- 0.428179 kJ/mol"""), @@ -1457,7 +1456,7 @@ ) entry( - index = 84, + index = 83, label = "C2F4O + CF3 <=> CF4 + C2F3O", degeneracy = 1.0, kinetics = Arrhenius(A=(2.47232,'cm^3/(mol*s)'), n=3.97637, Ea=(171.25,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.56352, dn = +|- 0.0587191, dEa = +|- 0.319547 kJ/mol"""), @@ -1486,7 +1485,7 @@ ) entry( - index = 85, + index = 84, label = "OOF_r12 + CH2 <=> [CH2]F_r12 + [O]O_r3", degeneracy = 1.0, kinetics = Arrhenius(A=(178.698,'cm^3/(mol*s)'), n=3.25898, Ea=(11.1651,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.10437, dn = +|- 0.0130431, dEa = +|- 0.0709798 kJ/mol"""), @@ -1511,7 +1510,7 @@ ) entry( - index = 86, + index = 85, label = "CF2O + H <=> HF + CFO", degeneracy = 2.0, kinetics = Arrhenius(A=(5.94205e-06,'cm^3/(mol*s)'), n=5.8457, Ea=(129.318,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 34.1016, dn = +|- 0.463686, dEa = +|- 2.52336 kJ/mol"""), @@ -1534,7 +1533,7 @@ ) entry( - index = 87, + index = 86, label = "[O]F_r12 + CH2 <=> [CH2]F_r12 + [O]_r3", degeneracy = 1.0, kinetics = Arrhenius(A=(996.795,'cm^3/(mol*s)'), n=2.97758, Ea=(41.2332,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.22333, dn = +|- 0.0264834, dEa = +|- 0.144122 kJ/mol"""), @@ -1557,7 +1556,7 @@ ) entry( - index = 88, + index = 87, label = "ClF + H <=> HF + Cl", degeneracy = 1.0, kinetics = Arrhenius(A=(6.5029e+08,'cm^3/(mol*s)'), n=1.25799, Ea=(20.8614,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.43321, dn = +|- 0.0472857, dEa = +|- 0.257327 kJ/mol"""), @@ -1578,7 +1577,7 @@ ) entry( - index = 89, + index = 88, label = "C2F6 + CF3 <=> CF4 + C2F5", degeneracy = 6.0, kinetics = Arrhenius(A=(4.09875,'cm^3/(mol*s)'), n=3.8806, Ea=(187.286,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.49477, dn = +|- 0.0528108, dEa = +|- 0.287394 kJ/mol"""), @@ -1607,7 +1606,7 @@ ) entry( - index = 90, + index = 89, label = "FC(Cl)(Cl)Cl_r12 + H <=> HF + CCl3", degeneracy = 1.0, kinetics = Arrhenius(A=(7.71142e-06,'cm^3/(mol*s)'), n=5.47558, Ea=(94.535,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 23.6983, dn = +|- 0.415871, dEa = +|- 2.26315 kJ/mol"""), diff --git a/input/kinetics/families/XY_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/XY_Addition_MultipleBond/training/reactions.py index d9b26b5f78..4fd0932893 100644 --- a/input/kinetics/families/XY_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/XY_Addition_MultipleBond/training/reactions.py @@ -12,12 +12,11 @@ The Journal of Physical Chemistry A 2019 123 (41), 8776-8786 DOI: 10.1021/acs.jpca.9b07029 """ - entry( index = 0, label = "C2H5F <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH3-CH2F <=> C2H4 + HF""", longDesc = @@ -31,7 +30,7 @@ index = 1, label = "C2H4F2 <=> CH2CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH3-CHF2 <=> CH2:CHF + HF""", longDesc = @@ -45,7 +44,7 @@ index = 2, label = "C2H3F3 <=> CH2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH3-CF3 <=> CH2:CF2 + HF""", longDesc = @@ -59,7 +58,7 @@ index = 3, label = "C2H4F2-2 <=> C2H3F + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH2F-CH2F <=> CH2:CHF + HF""", longDesc = @@ -73,7 +72,7 @@ index = 4, label = "C2H3F3-2 <=> CHFCHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CHF:CHF[Z] + HF""", longDesc = @@ -87,7 +86,7 @@ index = 5, label = "C2H3F3-3 <=> C2H2F2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CH2:CF2 + HF""", longDesc = @@ -101,7 +100,7 @@ index = 6, label = "C2H2F4 <=> CHFCF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH2F-CF3 <=> CHF:CF2 + HF""", longDesc = @@ -115,7 +114,7 @@ index = 7, label = "C2H2F4-2 <=> CF2CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CHF2-CHF2 <=> CHF:CF2 + HF""", longDesc = @@ -129,7 +128,7 @@ index = 8, label = "C2HF5 <=> CF2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CHF2-CF3 <=> CF2:CF2 + HF""", longDesc = @@ -143,7 +142,7 @@ index = 9, label = "C2H5Br <=> C2H4 + BrH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'s^-1'), n=0, Ea=(53000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'s^-1'), n=0, Ea=(53000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is C2H5BR <=> C2H4 + HBR""", longDesc = @@ -157,7 +156,7 @@ index = 10, label = "BrH + C3HF3 <=> C3H2BrF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(51390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(51390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CF3CCH + HBR <=> BTP""", longDesc = @@ -171,7 +170,7 @@ index = 11, label = "C3H2F4 <=> C3HF3-2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+51,'s^-1'), n=-10.897, Ea=(102870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+51,'s^-1'), n=-10.897, Ea=(102870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CHFCHCF3 <=> HF + CF3CCH""", longDesc = @@ -185,7 +184,7 @@ index = 12, label = "C3H2F4-2 <=> C3HF3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+44,'s^-1'), n=-8.492, Ea=(99304,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+44,'s^-1'), n=-8.492, Ea=(99304,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH2CFCF3 <=> CF3CCH + HF""", longDesc = @@ -199,7 +198,7 @@ index = 13, label = "CF3OH <=> CF2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+11,'s^-1'), n=0.45, Ea=(45.2,'kcal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+11,'s^-1'), n=0.45, Ea=(45.2,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """CF3OH Decomposition""", longDesc = @@ -208,12 +207,11 @@ """, ) - entry( index = 14, label = "C2H5Cl <=> C2H4 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.81e+19,'s^-1'), n=-2, Ea=(60660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.81e+19,'s^-1'), n=-2, Ea=(60660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is C2H5CL <=> C2H4 + HCL""", longDesc = @@ -227,7 +225,7 @@ index = 15, label = "C2H4Cl2 <=> C2H3Cl + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.94e+21,'s^-1'), n=-2.37, Ea=(59460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.94e+21,'s^-1'), n=-2.37, Ea=(59460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH3CHCL2 <=> C2H3CL + HCL""", longDesc = @@ -241,7 +239,7 @@ index = 16, label = "C2H3Cl3 <=> C2H2Cl2 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.94e+21,'s^-1'), n=-2.37, Ea=(59460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.94e+21,'s^-1'), n=-2.37, Ea=(59460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH3CCL3 <=> CH2CCL2 + HCL""", longDesc = @@ -255,7 +253,7 @@ index = 17, label = "C2H4Cl2-2 <=> C2H3Cl-2 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.76e+19,'s^-1'), n=-1.93, Ea=(58710,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.76e+19,'s^-1'), n=-1.93, Ea=(58710,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH2CLCH2CL <=> C2H3CL + HCL""", longDesc = @@ -269,7 +267,7 @@ index = 18, label = "C2H3Cl3-2 <=> C2H2Cl2-2 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.39e+20,'s^-1'), n=-2.03, Ea=(60450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.39e+20,'s^-1'), n=-2.03, Ea=(60450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH2CLCHCL2 <=> CHCLCHCL + HCL""", longDesc = @@ -283,7 +281,7 @@ index = 19, label = "C2H3Cl3-3 <=> C2H2Cl2-3 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.13e+19,'s^-1'), n=-2.02, Ea=(60330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.13e+19,'s^-1'), n=-2.02, Ea=(60330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH2CLCHCL2 <=> CH2CCL2 + HCL""", longDesc = @@ -297,7 +295,7 @@ index = 20, label = "C2H2Cl4 <=> C2HCl3 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.62e+21,'s^-1'), n=-2.57, Ea=(51870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.62e+21,'s^-1'), n=-2.57, Ea=(51870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CHCL2CHCL2 <=> C2HCL3 + HCL""", longDesc = @@ -311,7 +309,7 @@ index = 21, label = "C2HCl5 <=> C2Cl4 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+13,'s^-1'), n=0, Ea=(57100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+13,'s^-1'), n=0, Ea=(57100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is C2HCL5 <=> C2CL4 + HCL""", longDesc = @@ -325,7 +323,7 @@ index = 22, label = "C2H3Cl-3 <=> C2H2 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.62e+28,'s^-1'), n=-4.29, Ea=(75780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+28,'s^-1'), n=-4.29, Ea=(75780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is C2H3CL <=> C2H2 + HCL""", longDesc = @@ -339,7 +337,7 @@ index = 23, label = "C2H2Cl2-4 <=> C2HCl + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.45e+14,'s^-1'), n=0, Ea=(69220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.45e+14,'s^-1'), n=0, Ea=(69220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH2CCL2 <=> C2HCL + HCL""", longDesc = @@ -353,7 +351,7 @@ index = 24, label = "C2H2Cl2-5 <=> C2HCl-2 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(69090,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(69090,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CHCLCHCL <=> C2HCL + HCL""", longDesc = @@ -367,7 +365,7 @@ index = 25, label = "C2HCl3-2 <=> C2Cl2 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(74440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(74440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is C2HCL3 <=> C2CL2 + HCL""", longDesc = @@ -381,7 +379,7 @@ index = 26, label = "C3H7Cl <=> C3H6 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.81e+19,'s^-1'), n=-2, Ea=(60660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.81e+19,'s^-1'), n=-2, Ea=(60660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is IC3H7CL <=> C3H6 + HCL""", longDesc = @@ -395,7 +393,7 @@ index = 27, label = "C2Cl6 <=> C2Cl4 + Cl2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.01e+13,'s^-1'), n=0, Ea=(54100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.01e+13,'s^-1'), n=0, Ea=(54100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is C2CL6 <=> C2CL4 + CL2""", longDesc = @@ -409,7 +407,7 @@ index = 28, label = "C2HClF4 <=> CF2CF2 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is C2HF4CL <=> C2F4 + HCL""", longDesc = @@ -423,7 +421,7 @@ index = 29, label = "C2HBrF4 <=> CF2CF2 + BrH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is C2HF4BR <=> C2F4 + HBR""", longDesc = @@ -437,7 +435,7 @@ index = 30, label = "C2H5Cl <=> C2H4 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+10,'s^-1'), n=1.05, Ea=(57700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+10,'s^-1'), n=1.05, Ea=(57700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is C2H5CL <=> C2H4 + HCL""", longDesc = @@ -451,7 +449,7 @@ index = 31, label = "C2H4Cl2-2 <=> C2H3Cl-2 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+13,'s^-1'), n=0, Ea=(56300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.2e+13,'s^-1'), n=0, Ea=(56300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH2CLCH2CL <=> C2H3CL + HCL""", longDesc = @@ -465,7 +463,7 @@ index = 32, label = "C2H3Cl-3 <=> C2H2 + ClH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is C2H3CL <=> C2H2 + HCL""", longDesc = @@ -479,7 +477,7 @@ index = 33, label = "CH3CHFBr <=> CH2CHF + BrH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(54.2,'kcal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(54.2,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 8, shortDesc = """MP2/6-311+G(2d,p)""", longDesc = @@ -492,7 +490,7 @@ index = 34, label = "CH3CHFBr_2 <=> CH2CHBr + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(64.6,'kcal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(64.6,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 8, shortDesc = """MP2/6-311+G(2d,p)""", longDesc = @@ -505,7 +503,7 @@ index = 35, label = "CH2FCHFBr <=> CHFCHF + BrH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(63.1,'kcal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(63.1,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 8, shortDesc = """MP2/6-311+G(2d,p)""", longDesc = @@ -518,7 +516,7 @@ index = 36, label = "CH2FCHFBr_2 <=> CHFCHBr + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(69.8,'kcal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(69.8,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 8, shortDesc = """MP2/6-311+G(2d,p)""", longDesc = @@ -531,7 +529,7 @@ index = 37, label = "CHF2CHFBr <=> CF2CHF + BrH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(73.9,'kcal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(73.9,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 8, shortDesc = """MP2/6-311+G(2d,p)""", longDesc = @@ -544,7 +542,7 @@ index = 38, label = "CHF2CHFBr_2 <=> CF2CHBr + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(78.6,'kcal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(78.6,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 8, shortDesc = """MP2/6-311+G(2d,p)""", longDesc = @@ -557,7 +555,7 @@ index = 39, label = "CH3CH2CHFBr <=> CH3CHCHF + BrH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(52.9,'kcal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(52.9,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 8, shortDesc = """MP2/6-311+G(2d,p)""", longDesc = @@ -570,7 +568,7 @@ index = 40, label = "CH3CH2CHFBr_2 <=> CH3CHCHBr + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(64.5,'kcal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(64.5,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 8, shortDesc = """MP2/6-311+G(2d,p)""", longDesc = diff --git a/input/kinetics/families/XY_elimination_hydroxyl/training/reactions.py b/input/kinetics/families/XY_elimination_hydroxyl/training/reactions.py index d702b8b908..ad1c6d8bbd 100644 --- a/input/kinetics/families/XY_elimination_hydroxyl/training/reactions.py +++ b/input/kinetics/families/XY_elimination_hydroxyl/training/reactions.py @@ -7,20 +7,11 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - entry( index = 0, label = "FCH2CH2COOH <=> C2H4 + HF + CO2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.6978e+09, 's^-1'), - n = 1.11971, - Ea = (202.466, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2500, 'K'), - comment = 'Fitted to 50 data points; dA = *|/ 1.30282, dn = +|- 0.0347546, dEa = +|- 0.189133 kJ/mol', - ), + kinetics = Arrhenius(A=(2.6978e+09,'s^-1'), n=1.11971, Ea=(202.466,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.30282, dn = +|- 0.0347546, dEa = +|- 0.189133 kJ/mol"""), rank = 5, shortDesc = """M062XD3/JUN-CC-PVTZ RRHO""", longDesc = @@ -45,15 +36,7 @@ index = 1, label = "CH3CH2COOH <=> C2H4 + H2 + CO2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (205359, 's^-1'), - n = 2.17099, - Ea = (342.051, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2500, 'K'), - comment = 'Fitted to 50 data points; dA = *|/ 2.11965, dn = +|- 0.0986994, dEa = +|- 0.537118 kJ/mol', - ), + kinetics = Arrhenius(A=(205359,'s^-1'), n=2.17099, Ea=(342.051,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.11965, dn = +|- 0.0986994, dEa = +|- 0.537118 kJ/mol"""), rank = 5, shortDesc = """M062XD3/JUN-CC-PVTZ RRHO""", longDesc = @@ -78,15 +61,7 @@ index = 2, label = "FCH2OCOOH <=> CH2O + HF + CO2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.52249e+10, 's^-1'), - n = 0.94147, - Ea = (137.605, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2500, 'K'), - comment = 'Fitted to 50 data points; dA = *|/ 1.19939, dn = +|- 0.0238861, dEa = +|- 0.129987 kJ/mol', - ), + kinetics = Arrhenius(A=(1.52249e+10,'s^-1'), n=0.94147, Ea=(137.605,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.19939, dn = +|- 0.0238861, dEa = +|- 0.129987 kJ/mol"""), rank = 5, shortDesc = """M062XD3/JUN-CC-PVTZ RRHO""", longDesc = @@ -109,15 +84,7 @@ index = 3, label = "BrCH2CH2COOH <=> C2H4 + HBr + CO2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.23964e+08, 's^-1'), - n = 1.60341, - Ea = (216.691, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2500, 'K'), - comment = 'Fitted to 50 data points; dA = *|/ 1.56427, dn = +|- 0.0587822, dEa = +|- 0.31989 kJ/mol', - ), + kinetics = Arrhenius(A=(3.23964e+08,'s^-1'), n=1.60341, Ea=(216.691,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.56427, dn = +|- 0.0587822, dEa = +|- 0.31989 kJ/mol"""), rank = 5, shortDesc = """M062XD3/JUN-CC-PVTZ RRHO""", longDesc = @@ -142,15 +109,7 @@ index = 4, label = "ClCH2CH2COOH <=> C2H4 + HCl + CO2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.20378e+08, 's^-1'), - n = 1.70445, - Ea = (215.418, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2500, 'K'), - comment = 'Fitted to 50 data points; dA = *|/ 1.65788, dn = +|- 0.0664175, dEa = +|- 0.361442 kJ/mol', - ), + kinetics = Arrhenius(A=(1.20378e+08,'s^-1'), n=1.70445, Ea=(215.418,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.65788, dn = +|- 0.0664175, dEa = +|- 0.361442 kJ/mol"""), rank = 5, shortDesc = """M062XD3/JUN-CC-PVTZ RRHO""", longDesc = @@ -175,15 +134,7 @@ index = 5, label = "BrCH2OCOOH <=> CH2O + HBr + CO2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.74683e+09, 's^-1'), - n = 1.36442, - Ea = (132.064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2500, 'K'), - comment = 'Fitted to 50 data points; dA = *|/ 1.36618, dn = +|- 0.0409934, dEa = +|- 0.223085 kJ/mol', - ), + kinetics = Arrhenius(A=(4.74683e+09,'s^-1'), n=1.36442, Ea=(132.064,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.36618, dn = +|- 0.0409934, dEa = +|- 0.223085 kJ/mol"""), rank = 5, shortDesc = """M062XD3/JUN-CC-PVTZ RRHO""", longDesc = @@ -206,15 +157,7 @@ index = 6, label = "CF3CF2COOH <=> CF2CF2 + HF + CO2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (4.71181e+11, 's^-1'), - n = 0.715494, - Ea = (287.921, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2500, 'K'), - comment = 'Fitted to 50 data points; dA = *|/ 1.1823, dn = +|- 0.0220008, dEa = +|- 0.119728 kJ/mol', - ), + kinetics = Arrhenius(A=(4.71181e+11,'s^-1'), n=0.715494, Ea=(287.921,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1823, dn = +|- 0.0220008, dEa = +|- 0.119728 kJ/mol"""), rank = 5, shortDesc = """M062XD3/JUN-CC-PVTZ RRHO""", longDesc = @@ -239,15 +182,7 @@ index = 7, label = "ClCH2OCOOH <=> CH2O + HCl + CO2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.42848e+09, 's^-1'), - n = 1.33002, - Ea = (133.295, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2500, 'K'), - comment = 'Fitted to 50 data points; dA = *|/ 1.35693, dn = +|- 0.0401007, dEa = +|- 0.218227 kJ/mol', - ), + kinetics = Arrhenius(A=(3.42848e+09,'s^-1'), n=1.33002, Ea=(133.295,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.35693, dn = +|- 0.0401007, dEa = +|- 0.218227 kJ/mol"""), rank = 5, shortDesc = """M062XD3/JUN-CC-PVTZ RRHO""", longDesc = @@ -270,15 +205,7 @@ index = 8, label = "CH3CH(OH)CH2CH2F <=> C2H4 + HF + CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.13544e+09, 's^-1'), - n = 1.07219, - Ea = (220.082, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2500, 'K'), - comment = 'Fitted to 50 data points; dA = *|/ 1.28453, dn = +|- 0.0328971, dEa = +|- 0.179025 kJ/mol', - ), + kinetics = Arrhenius(A=(4.13544e+09,'s^-1'), n=1.07219, Ea=(220.082,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.28453, dn = +|- 0.0328971, dEa = +|- 0.179025 kJ/mol"""), rank = 5, shortDesc = """M062XD3/JUN-CC-PVTZ RRHO""", longDesc = @@ -305,17 +232,9 @@ entry( index = 9, - label = 'CH2C(OH)CH2CH2F <=> C2H4 + HF + CH2CO', + label = "CH2C(OH)CH2CH2F <=> C2H4 + HF + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.52349e+10, 's^-1'), - n = 1.11612, - Ea = (246.995, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2500, 'K'), - comment = 'Fitted to 50 data points; dA = *|/ 1.24468, dn = +|- 0.0287562, dEa = +|- 0.15649 kJ/mol', - ), + kinetics = Arrhenius(A=(1.52349e+10,'s^-1'), n=1.11612, Ea=(246.995,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.24468, dn = +|- 0.0287562, dEa = +|- 0.15649 kJ/mol"""), rank = 5, shortDesc = """M062XD3/JUN-CC-PVTZ RRHO""", longDesc = @@ -340,17 +259,9 @@ entry( index = 10, - label = 'CH2(OH)CH2CH2F <=> C2H4 + HF + CH2O-2', + label = "CH2(OH)CH2CH2F <=> C2H4 + HF + CH2O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.83092e+09, 's^-1'), - n = 1.14718, - Ea = (230.441, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2500, 'K'), - comment = 'Fitted to 50 data points; dA = *|/ 1.29992, dn = +|- 0.0344614, dEa = +|- 0.187538 kJ/mol', - ), + kinetics = Arrhenius(A=(1.83092e+09,'s^-1'), n=1.14718, Ea=(230.441,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.29992, dn = +|- 0.0344614, dEa = +|- 0.187538 kJ/mol"""), rank = 5, shortDesc = """M062XD3/JUN-CC-PVTZ RRHO""", longDesc = @@ -374,17 +285,9 @@ entry( index = 11, - label = 'CH2C(OH)OCH2F <=> CH2O + HF + CH2CO', + label = "CH2C(OH)OCH2F <=> CH2O + HF + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.29418e+10, 's^-1'), - n = 0.745914, - Ea = (145.547, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2500, 'K'), - comment = 'Fitted to 50 data points; dA = *|/ 1.0985, dn = +|- 0.0123427, dEa = +|- 0.0671686 kJ/mol', - ), + kinetics = Arrhenius(A=(5.29418e+10,'s^-1'), n=0.745914, Ea=(145.547,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0985, dn = +|- 0.0123427, dEa = +|- 0.0671686 kJ/mol"""), rank = 5, shortDesc = """M062XD3/JUN-CC-PVTZ RRHO""", longDesc = @@ -407,17 +310,9 @@ entry( index = 12, - label = 'F2C(OH)CH2CH2F <=> C2H4 + HF + CF2O', + label = "F2C(OH)CH2CH2F <=> C2H4 + HF + CF2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.98542e+10, 's^-1'), - n = 0.978818, - Ea = (232.512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2500, 'K'), - comment = 'Fitted to 50 data points; dA = *|/ 1.21021, dn = +|- 0.0250664, dEa = +|- 0.13641 kJ/mol', - ), + kinetics = Arrhenius(A=(1.98542e+10,'s^-1'), n=0.978818, Ea=(232.512,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21021, dn = +|- 0.0250664, dEa = +|- 0.13641 kJ/mol"""), rank = 5, shortDesc = """M062XD3/JUN-CC-PVTZ RRHO""", longDesc = @@ -441,17 +336,9 @@ entry( index = 13, - label = 'F2C(OH)OCH2F <=> CH2O + HF + CF2O', + label = "F2C(OH)OCH2F <=> CH2O + HF + CF2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.14547e+10, 's^-1'), - n = 0.631481, - Ea = (131.332, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2500, 'K'), - comment = 'Fitted to 50 data points; dA = *|/ 1.07555, dn = +|- 0.00956901, dEa = +|- 0.0520742 kJ/mol', - ), + kinetics = Arrhenius(A=(6.14547e+10,'s^-1'), n=0.631481, Ea=(131.332,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07555, dn = +|- 0.00956901, dEa = +|- 0.0520742 kJ/mol"""), rank = 5, shortDesc = """M062XD3/JUN-CC-PVTZ RRHO""", longDesc = @@ -471,4 +358,3 @@ """, ) - diff --git a/input/kinetics/families/halocarbene_CO_dimerization/training/reactions.py b/input/kinetics/families/halocarbene_CO_dimerization/training/reactions.py index 207b45ea0e..3260536e7c 100644 --- a/input/kinetics/families/halocarbene_CO_dimerization/training/reactions.py +++ b/input/kinetics/families/halocarbene_CO_dimerization/training/reactions.py @@ -2,15 +2,13 @@ # encoding: utf-8 name = "halocarbene_CO_dimerization/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ - - entry( - index = 1, + index = 0, label = "C3H3BrO <=> C2H3Br + CO", degeneracy = 1.0, kinetics = Arrhenius(A=(7.3531e+12,'s^-1'), n=0.729529, Ea=(237.53,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21767, dn = +|- 0.025874, dEa = +|- 0.140805 kJ/mol"""), @@ -35,7 +33,7 @@ ) entry( - index = 2, + index = 1, label = "C3H3ClO <=> C2H3Cl + CO", degeneracy = 1.0, kinetics = Arrhenius(A=(6.43849e+12,'s^-1'), n=0.705824, Ea=(225.715,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.2099, dn = +|- 0.0250331, dEa = +|- 0.136229 kJ/mol"""), @@ -60,7 +58,7 @@ ) entry( - index = 3, + index = 2, label = "C3H3FO <=> C2H3F + CO", degeneracy = 1.0, kinetics = Arrhenius(A=(6.62099e+12,'s^-1'), n=0.640083, Ea=(177.782,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.18906, dn = +|- 0.0227498, dEa = +|- 0.123804 kJ/mol"""), diff --git a/input/kinetics/families/halocarbene_recombination/training/reactions.py b/input/kinetics/families/halocarbene_recombination/training/reactions.py index 619b4c87b8..74f704dcbb 100644 --- a/input/kinetics/families/halocarbene_recombination/training/reactions.py +++ b/input/kinetics/families/halocarbene_recombination/training/reactions.py @@ -2,17 +2,16 @@ # encoding: utf-8 name = "halocarbene_recombination/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ - entry( - index = 1, + index = 0, label = "CF2 + CH3 <=> CF2CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=-0.207, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=-0.207, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 5, shortDesc = """The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", longDesc = @@ -31,11 +30,12 @@ to skip the well """, ) + entry( - index = 2, + index = 1, label = "CF2 + H <=> CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7696,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7696,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CF2 + H <=> CHF2""", longDesc = @@ -46,10 +46,10 @@ ) entry( - index = 3, + index = 2, label = "C2F5 <=> CF3 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", longDesc = @@ -60,10 +60,10 @@ ) entry( - index = 4, + index = 3, label = "CCl2 + Cl <=> CCl3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CCL2 + CL <=> CCL3""", longDesc = @@ -74,10 +74,10 @@ ) entry( - index = 5, + index = 4, label = "CCl2 + H <=> CHCl2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CCL2 + H <=> CHCL2""", longDesc = @@ -88,10 +88,10 @@ ) entry( - index = 6, + index = 5, label = "CClF + Cl <=> CCl2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CFCL + CL <=> CFCL2""", longDesc = @@ -102,10 +102,10 @@ ) entry( - index = 7, + index = 6, label = "C2Cl2F3 <=> CF3 + CCl2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+15,'s^-1'), n=0, Ea=(79000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+15,'s^-1'), n=0, Ea=(79000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CF3CCL2 <=> CF3 + CCL2""", longDesc = @@ -116,10 +116,10 @@ ) entry( - index = 8, + index = 7, label = "C2ClF4 <=> CClF2 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is C2F4CL <=> CF2 + CF2CL""", longDesc = @@ -130,10 +130,10 @@ ) entry( - index = 9, + index = 8, label = "C2BrF4 <=> CBrF2 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is C2F4BR <=> CF2 + CF2BR""", longDesc = @@ -144,7 +144,7 @@ ) entry( - index = 10, + index = 9, label = "O2 + CF2 <=> CF2O2", degeneracy = 2.0, kinetics = Arrhenius(A=(2560.47,'cm^3/(mol*s)'), n=2.72845, Ea=(64.1698,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0708, dn = +|- 0.00898775, dEa = +|- 0.048911 kJ/mol"""), @@ -165,7 +165,7 @@ ) entry( - index = 11, + index = 10, label = "O2 + CHF <=> CHFO2", degeneracy = 2.0, kinetics = Arrhenius(A=(47280.1,'cm^3/(mol*s)'), n=2.41746, Ea=(6.84749,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05108, dn = +|- 0.00654561, dEa = +|- 0.035621 kJ/mol"""), @@ -186,7 +186,7 @@ ) entry( - index = 12, + index = 11, label = "CF2 + F <=> CF3_p", degeneracy = 1.0, kinetics = Arrhenius(A=(5.18506e+11,'cm^3/(mol*s)'), n=0.4717, Ea=(2.886,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), @@ -203,7 +203,7 @@ ) entry( - index = 13, + index = 12, label = "CF2 + OH <=> CF2OH", degeneracy = 1.0, kinetics = Arrhenius(A=(3.70189e+10,'cm^3/(mol*s)'), n=0.7539, Ea=(3.775,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), diff --git a/input/kinetics/families/halocarbene_recombination_double/training/reactions.py b/input/kinetics/families/halocarbene_recombination_double/training/reactions.py index 83eeba8eb0..6ac04aad22 100644 --- a/input/kinetics/families/halocarbene_recombination_double/training/reactions.py +++ b/input/kinetics/families/halocarbene_recombination_double/training/reactions.py @@ -2,17 +2,16 @@ # encoding: utf-8 name = "halocarbene_recombination_double/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ - entry( - index = 1, + index = 0, label = "CH2 + CHF <=> C2H3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH2(S) + CHF <=> CH2CHF""", longDesc = @@ -23,10 +22,10 @@ ) entry( - index = 2, + index = 1, label = "CH2 + CF2 <=> C2H2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CH2(S) + CF2 <=> CH2CF2""", longDesc = @@ -37,10 +36,10 @@ ) entry( - index = 3, + index = 2, label = "CHF + CHF-2 <=> C2H2F2-2", degeneracy = 0.5, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CHF + CHF <=> CHFCHF[Z]""", longDesc = @@ -51,10 +50,10 @@ ) entry( - index = 4, + index = 3, label = "CHF + CF2-2 <=> C2HF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """The chemkin file reaction is CHF + CF2 <=> CHFCF2""", longDesc = @@ -65,10 +64,10 @@ ) entry( - index = 5, + index = 4, label = "CCl2 + CCl2-2 <=> C2Cl4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+11,'cm^3/(mol*s)'), T0=(300,'K'), n=0.7, Ea=(0, 'kJ/mol')), + kinetics = Arrhenius(A=(3.25e+11,'cm^3/(mol*s)'), n=0.7, Ea=(0,'kJ/mol'), T0=(300,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 1, shortDesc = """CCl2 self recombination""", longDesc = @@ -82,10 +81,10 @@ ) entry( - index = 6, + index = 5, label = "CF2 + CF2-2 <=> C2F4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.26e+10,'cm^3/(mol*s)'), T0=(300,'K'), n=1.53, Ea=(0, 'kJ/mol')), + kinetics = Arrhenius(A=(2.26e+10,'cm^3/(mol*s)'), n=1.53, Ea=(0,'kJ/mol'), T0=(300,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), rank = 1, shortDesc = """CF2 self recombination""", longDesc = @@ -97,3 +96,4 @@ https://doi.org/10.1021/jp408363s """, ) + diff --git a/input/kinetics/families/intra_halogen_migration/training/reactions.py b/input/kinetics/families/intra_halogen_migration/training/reactions.py index 8a86481fbd..3d6e6e98f1 100644 --- a/input/kinetics/families/intra_halogen_migration/training/reactions.py +++ b/input/kinetics/families/intra_halogen_migration/training/reactions.py @@ -1,14 +1,14 @@ #!/usr/bin/env python # encoding: utf-8 -name = "intra_H_migration/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +name = "intra_halogen_migration/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ entry( - index = 1, + index = 0, label = "C3HF4O <=> C3HF4O-2", degeneracy = 2.0, kinetics = Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(147.694,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.10613, dn = +|- 0.0132522, dEa = +|- 0.0721181 kJ/mol"""), @@ -34,7 +34,7 @@ ) entry( - index = 2, + index = 1, label = "C4H6F3 <=> C4H6F3-2", degeneracy = 1.0, kinetics = Arrhenius(A=(0.000550858,'s^-1'), n=4.50663, Ea=(210.996,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 35.7263, dn = +|- 0.4698, dEa = +|- 2.55664 kJ/mol"""), @@ -64,7 +64,7 @@ ) entry( - index = 3, + index = 2, label = "C2H2F3 <=> C2H2F3-2", degeneracy = 1.0, kinetics = Arrhenius(A=(3.36622e+11,'s^-1'), n=0.48217, Ea=(122.23,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.17845, dn = +|- 0.0215722, dEa = +|- 0.117395 kJ/mol"""), @@ -88,7 +88,7 @@ ) entry( - index = 4, + index = 3, label = "C3H6Cl <=> C3H6Cl-2", degeneracy = 1.0, kinetics = Arrhenius(A=(6.00221e+06,'s^-1'), n=1.90111, Ea=(169.648,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.59483, dn = +|- 0.061324, dEa = +|- 0.333723 kJ/mol"""), @@ -115,7 +115,7 @@ ) entry( - index = 5, + index = 4, label = "C3H6F <=> C3H6F-2", degeneracy = 1.0, kinetics = Arrhenius(A=(0.00930803,'s^-1'), n=4.16824, Ea=(227.637,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 33.1868, dn = +|- 0.460113, dEa = +|- 2.50392 kJ/mol"""), @@ -142,7 +142,7 @@ ) entry( - index = 6, + index = 5, label = "C4H8Cl <=> C4H8Cl-2", degeneracy = 1.0, kinetics = Arrhenius(A=(2.50247e+07,'s^-1'), n=1.58353, Ea=(156.188,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.34324, dn = +|- 0.0387684, dEa = +|- 0.210976 kJ/mol"""), @@ -172,7 +172,7 @@ ) entry( - index = 7, + index = 6, label = "C4H8Br <=> C4H8Br-2", degeneracy = 1.0, kinetics = Arrhenius(A=(9.62119e+10,'s^-1'), n=0.157944, Ea=(121.704,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06787, dn = +|- 0.00862677, dEa = +|- 0.0469466 kJ/mol"""), @@ -202,7 +202,7 @@ ) entry( - index = 8, + index = 7, label = "C2H4F <=> C2H4F-2", degeneracy = 1.0, kinetics = Arrhenius(A=(6.31151e+11,'s^-1'), n=0.116194, Ea=(135.383,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06904, dn = +|- 0.00877084, dEa = +|- 0.0477306 kJ/mol"""), @@ -226,7 +226,7 @@ ) entry( - index = 9, + index = 8, label = "C2H4Cl <=> C2H4Cl-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.03108e+13,'s^-1'), n=-0.0707693, Ea=(47.2642,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.01008, dn = +|- 0.00131731, dEa = +|- 0.00716878 kJ/mol"""), @@ -250,7 +250,7 @@ ) entry( - index = 10, + index = 9, label = "C3H6Br <=> C3H6Br-2", degeneracy = 1.0, kinetics = Arrhenius(A=(5.2885e+08,'s^-1'), n=1.30127, Ea=(134.618,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.11448, dn = +|- 0.0142406, dEa = +|- 0.0774968 kJ/mol"""), @@ -277,7 +277,7 @@ ) entry( - index = 11, + index = 10, label = "C4H8F <=> C4H8F-2", degeneracy = 1.0, kinetics = Arrhenius(A=(6.35274e-11,'s^-1'), n=6.31569, Ea=(202.311,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 193.49, dn = +|- 0.691746, dEa = +|- 3.76445 kJ/mol"""), @@ -307,7 +307,7 @@ ) entry( - index = 12, + index = 11, label = "C2F5 <=> C2F5-2", degeneracy = 3.0, kinetics = Arrhenius(A=(1.28412e+12,'s^-1'), n=0.253035, Ea=(209.151,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14701, dn = +|- 0.0180193, dEa = +|- 0.0980605 kJ/mol"""), @@ -331,7 +331,7 @@ ) entry( - index = 13, + index = 12, label = "C5H10Br <=> C5H10Br-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.68639e+09,'s^-1'), n=0.389834, Ea=(137.78,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.23187, dn = +|- 0.0273974, dEa = +|- 0.149096 kJ/mol"""), @@ -364,7 +364,7 @@ ) entry( - index = 14, + index = 13, label = "C5H10Cl <=> C5H10Cl-2", degeneracy = 1.0, kinetics = Arrhenius(A=(4.11837e-16,'s^-1'), n=7.45351, Ea=(118.459,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 301.9, dn = +|- 0.750193, dEa = +|- 4.08252 kJ/mol"""), @@ -397,7 +397,7 @@ ) entry( - index = 15, + index = 14, label = "C5H10F <=> C5H10F-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(198.221,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.79242, dn = +|- 0.0766688, dEa = +|- 0.417229 kJ/mol"""), diff --git a/input/kinetics/libraries/2-BTP/full/reactions.py b/input/kinetics/libraries/2-BTP/full/reactions.py index 26a1d3e9b7..edeabc8275 100644 --- a/input/kinetics/libraries/2-BTP/full/reactions.py +++ b/input/kinetics/libraries/2-BTP/full/reactions.py @@ -14,7 +14,7 @@ index = 0, label = "H + O2 <=> O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.203e+16,'cm^3/(mol*s)'), n=-0.671, Ea=(17041,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.203e+16,'cm^3/(mol*s)'), n=-0.671, Ea=(17041,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + O2 <=> O + OH""", ) @@ -22,7 +22,7 @@ index = 1, label = "O + H2 <=> H + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(45890,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(45890,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + H2 <=> H + OH""", ) @@ -30,7 +30,7 @@ index = 2, label = "OH + H2 <=> H + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.734e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.734e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + H2 <=> H + H2O""", ) @@ -38,7 +38,7 @@ index = 3, label = "OH + OH <=> O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(39730,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(39730,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + OH <=> O + H2O""", ) @@ -46,7 +46,7 @@ index = 4, label = "H + H <=> H2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.78e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 0.0, '[Ar]': 0.63, '[H][H]': 0.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.78e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 0.0, '[Ar]': 0.63, '[H][H]': 0.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + H <=> H2""", ) @@ -54,7 +54,7 @@ index = 5, label = "H + H + H2 <=> H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + H + H2 <=> H2 + H2""", ) @@ -62,7 +62,7 @@ index = 6, label = "H + H + H2O <=> H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.624e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.624e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + H + H2O <=> H2 + H2O""", ) @@ -70,7 +70,7 @@ index = 7, label = "H + H + CO2 <=> H2 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", ) @@ -78,7 +78,7 @@ index = 8, label = "H + OH <=> H2O", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 6.3, 'O=C=O': 3.6, '[Ar]': 0.38, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 6.3, 'O=C=O': 3.6, '[Ar]': 0.38, '[C-]#[O+]': 1.75, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + OH <=> H2O""", ) @@ -86,7 +86,7 @@ index = 9, label = "O + H <=> OH", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.428e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.428e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + H <=> OH""", ) @@ -94,7 +94,7 @@ index = 10, label = "O + O <=> O2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 15.4, 'O=C=O': 3.6, '[Ar]': 0.83, '[C-]#[O+]': 1.75, '[H][H]': 2.4}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 15.4, 'O=C=O': 3.6, '[Ar]': 0.83, '[C-]#[O+]': 1.75, '[H][H]': 2.4}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + O <=> O2""", ) @@ -102,7 +102,7 @@ index = 11, label = "H + O2 <=> HO2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.139e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.594e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={'O': 11.89, 'O=C=O': 2.18, '[Ar]': 0.4, '[C-]#[O+]': 1.09, '[O][O]': 0.85}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.139e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.594e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'O': 11.89, 'O=C=O': 2.18, '[Ar]': 0.4, '[C-]#[O+]': 1.09, '[O][O]': 0.85}), shortDesc = """The chemkin file reaction is H + O2 <=> HO2""", ) @@ -110,7 +110,7 @@ index = 12, label = "H2 + O2 <=> HO2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(591600,'cm^3/(mol*s)'), n=2.433, Ea=(53502,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(591600,'cm^3/(mol*s)'), n=2.433, Ea=(53502,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + O2 <=> HO2 + H""", ) @@ -118,7 +118,7 @@ index = 13, label = "OH + OH <=> H2O2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.11e+14,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.01e+17,'cm^6/(mol^2*s)'), n=-0.584, Ea=(-2293,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'O': 6.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.11e+14,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.01e+17,'cm^6/(mol^2*s)'), n=-0.584, Ea=(-2293,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'O': 6.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is OH + OH <=> H2O2""", ) @@ -126,7 +126,7 @@ index = 14, label = "HO2 + H <=> O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + H <=> O + H2O""", ) @@ -134,7 +134,7 @@ index = 15, label = "HO2 + H <=> OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.743e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.743e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + H <=> OH + OH""", ) @@ -142,7 +142,7 @@ index = 16, label = "HO2 + O <=> OH + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + O <=> OH + O2""", ) @@ -151,7 +151,7 @@ label = "HO2 + HO2 <=> O2 + H2O2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", ) @@ -160,7 +160,7 @@ label = "OH + HO2 <=> H2O + O2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.41e+18,'cm^3/(mol*s)'), n=-1.76, Ea=(60,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+85,'cm^3/(mol*s)'), n=-22.3, Ea=(26900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.074e+71,'cm^3/(mol*s)'), n=-16.72, Ea=(32900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=2, Ea=(40000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+136,'cm^3/(mol*s)'), n=-40, Ea=(34800,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.41e+18,'cm^3/(mol*s)'), n=-1.76, Ea=(60,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+85,'cm^3/(mol*s)'), n=-22.3, Ea=(26900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.074e+71,'cm^3/(mol*s)'), n=-16.72, Ea=(32900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=2, Ea=(40000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+136,'cm^3/(mol*s)'), n=-40, Ea=(34800,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + HO2 <=> H2O + O2""", ) @@ -168,7 +168,7 @@ index = 19, label = "H2O2 + H <=> HO2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.05e+06,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.05e+06,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + H <=> HO2 + H2""", ) @@ -176,7 +176,7 @@ index = 20, label = "H2O2 + H <=> OH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + H <=> OH + H2O""", ) @@ -184,7 +184,7 @@ index = 21, label = "H2O2 + O <=> OH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + O <=> OH + HO2""", ) @@ -193,7 +193,7 @@ label = "H2O2 + OH <=> HO2 + H2O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+41,'cm^3/(mol*s)'), n=-7, Ea=(37600,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+41,'cm^3/(mol*s)'), n=-7, Ea=(37600,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + OH <=> HO2 + H2O""", ) @@ -201,7 +201,7 @@ index = 23, label = "CO + O <=> CO2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + O <=> CO2""", ) @@ -210,7 +210,7 @@ label = "CO + OH <=> CO2 + H", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(58720,'cm^3/(mol*s)'), n=2.053, Ea=(-355.67,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.83,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(58720,'cm^3/(mol*s)'), n=2.053, Ea=(-355.67,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.83,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + OH <=> CO2 + H""", ) @@ -218,7 +218,7 @@ index = 25, label = "CO + O2 <=> CO2 + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + O2 <=> CO2 + O""", ) @@ -226,7 +226,7 @@ index = 26, label = "CO + HO2 <=> CO2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17942.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17942.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + HO2 <=> CO2 + OH""", ) @@ -234,7 +234,7 @@ index = 27, label = "HCO + H <=> CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.592e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.592e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + H <=> CO + H2""", ) @@ -242,7 +242,7 @@ index = 28, label = "HCO + O <=> CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + O <=> CO + OH""", ) @@ -250,7 +250,7 @@ index = 29, label = "HCO + O <=> CO2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + O <=> CO2 + H""", ) @@ -258,7 +258,7 @@ index = 30, label = "HCO + OH <=> CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + OH <=> CO + H2O""", ) @@ -266,7 +266,7 @@ index = 31, label = "HCO <=> CO + H", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.74e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 3.6, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.74e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 3.6, '[C-]#[O+]': 1.75, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO <=> CO + H""", ) @@ -274,7 +274,7 @@ index = 32, label = "HCO + H2O <=> CO + H + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.122e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.122e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + H2O <=> CO + H + H2O""", ) @@ -282,7 +282,7 @@ index = 33, label = "HCO + O2 <=> CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.408e+10,'cm^3/(mol*s)'), n=0.807, Ea=(-727,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.408e+10,'cm^3/(mol*s)'), n=0.807, Ea=(-727,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + O2 <=> CO + HO2""", ) @@ -290,7 +290,7 @@ index = 34, label = "CO + H2 <=> CH2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CO + H2 <=> CH2O""", ) @@ -298,7 +298,7 @@ index = 35, label = "C + OH <=> CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C + OH <=> CO + H""", ) @@ -306,7 +306,7 @@ index = 36, label = "C + O2 <=> CO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C + O2 <=> CO + O""", ) @@ -314,7 +314,7 @@ index = 37, label = "CH + H <=> C + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + H <=> C + H2""", ) @@ -322,7 +322,7 @@ index = 38, label = "CH + O <=> CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + O <=> CO + H""", ) @@ -330,7 +330,7 @@ index = 39, label = "CH + OH <=> HCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + OH <=> HCO + H""", ) @@ -339,7 +339,7 @@ label = "CH + H2 <=> CH2 + H", degeneracy = 1.0, duplicate = True, - kinetics = Arrhenius(A=(1.107e+08,'cm^3/(mol*s)'), n=1.79, Ea=(1670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.107e+08,'cm^3/(mol*s)'), n=1.79, Ea=(1670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + H2 <=> CH2 + H""", ) @@ -347,7 +347,7 @@ index = 41, label = "CH + H2O <=> CH2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + H2O <=> CH2O + H""", ) @@ -355,7 +355,7 @@ index = 42, label = "CH + O2 <=> HCO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + O2 <=> HCO + O""", ) @@ -363,7 +363,7 @@ index = 43, label = "CH + CO <=> HCCO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH + CO <=> HCCO""", ) @@ -371,7 +371,7 @@ index = 44, label = "CH + CO2 <=> HCO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + CO2 <=> HCO + CO""", ) @@ -379,7 +379,7 @@ index = 45, label = "HCO + H <=> CH2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is HCO + H <=> CH2O""", ) @@ -387,7 +387,7 @@ index = 46, label = "CH2 + H <=> CH3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2 + H <=> CH3""", ) @@ -396,7 +396,7 @@ label = "CH2 + O <=> HCO + H", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + O <=> HCO + H""", ) @@ -405,7 +405,7 @@ label = "CH2 + OH <=> CH2O + H", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + OH <=> CH2O + H""", ) @@ -413,7 +413,7 @@ index = 49, label = "CH2 + OH <=> CH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + OH <=> CH + H2O""", ) @@ -422,7 +422,7 @@ label = "CH2 + H2 <=> H + CH3", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + H2 <=> H + CH3""", ) @@ -430,7 +430,7 @@ index = 51, label = "CH2 + O2 <=> HCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + O2 <=> HCO + OH""", ) @@ -438,7 +438,7 @@ index = 52, label = "CH2 + O2 <=> CO2 + H + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + O2 <=> CO2 + H + H""", ) @@ -446,7 +446,7 @@ index = 53, label = "CH2 + HO2 <=> CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + HO2 <=> CH2O + OH""", ) @@ -454,7 +454,7 @@ index = 54, label = "CH2 + C <=> C2H + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + C <=> C2H + H""", ) @@ -462,7 +462,7 @@ index = 55, label = "CH2 + CO <=> CH2CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2 + CO <=> CH2CO""", ) @@ -470,7 +470,7 @@ index = 56, label = "CH2 + CH <=> C2H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + CH <=> C2H2 + H""", ) @@ -478,7 +478,7 @@ index = 57, label = "CH2 + CH2 <=> C2H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + CH2 <=> C2H2 + H2""", ) @@ -486,7 +486,7 @@ index = 58, label = "CH2* + N2 <=> CH2 + N2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + N2 <=> CH2 + N2""", ) @@ -494,7 +494,7 @@ index = 59, label = "CH2* + AR <=> CH2 + AR", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + AR <=> CH2 + AR""", ) @@ -503,7 +503,7 @@ label = "CH2* + H <=> CH + H2", degeneracy = 1.0, duplicate = True, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + H <=> CH + H2""", ) @@ -511,7 +511,7 @@ index = 61, label = "CH2* + O <=> CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + O <=> CO + H2""", ) @@ -519,7 +519,7 @@ index = 62, label = "CH2* + O2 <=> H + OH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + O2 <=> H + OH + CO""", ) @@ -527,7 +527,7 @@ index = 63, label = "CH2* + O2 <=> CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + O2 <=> CO + H2O""", ) @@ -535,7 +535,7 @@ index = 64, label = "CH2* + H2O <=> CH3OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.1507, T3=(134,'K'), T1=(2383,'K'), T2=(7265,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.1507, T3=(134,'K'), T1=(2383,'K'), T2=(7265,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH3OH""", ) @@ -543,7 +543,7 @@ index = 65, label = "CH2* + H2O <=> CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH2 + H2O""", ) @@ -551,7 +551,7 @@ index = 66, label = "CH2* + CO <=> CH2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CO <=> CH2 + CO""", ) @@ -559,7 +559,7 @@ index = 67, label = "CH2* + CO2 <=> CH2 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2 + CO2""", ) @@ -567,7 +567,7 @@ index = 68, label = "CH2* + CO2 <=> CH2O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2O + CO""", ) @@ -575,7 +575,7 @@ index = 69, label = "CH2O + H <=> CH2OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2O + H <=> CH2OH""", ) @@ -583,7 +583,7 @@ index = 70, label = "CH2O + H <=> CH3O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2O + H <=> CH3O""", ) @@ -591,7 +591,7 @@ index = 71, label = "CH2O + H <=> HCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=1.05, Ea=(3275,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=1.05, Ea=(3275,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + H <=> HCO + H2""", ) @@ -599,7 +599,7 @@ index = 72, label = "CH2O + O <=> HCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + O <=> HCO + OH""", ) @@ -607,7 +607,7 @@ index = 73, label = "CH2O + OH <=> HCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.86e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.86e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + OH <=> HCO + H2O""", ) @@ -615,7 +615,7 @@ index = 74, label = "CH2O + O2 <=> HCO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + O2 <=> HCO + HO2""", ) @@ -623,7 +623,7 @@ index = 75, label = "CH2O + HO2 <=> HCO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(41100,'cm^3/(mol*s)'), n=2.5, Ea=(10205,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(41100,'cm^3/(mol*s)'), n=2.5, Ea=(10205,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + HO2 <=> HCO + H2O2""", ) @@ -631,7 +631,7 @@ index = 76, label = "CH2O + CH <=> CH2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CH <=> CH2CO + H""", ) @@ -639,7 +639,7 @@ index = 77, label = "CH3 + H <=> CH4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.175e+15,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.193e+32,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.175e+15,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.193e+32,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + H <=> CH4""", ) @@ -647,7 +647,7 @@ index = 78, label = "CH3 + O <=> CH2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.43e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.43e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + O <=> CH2O + H""", ) @@ -655,7 +655,7 @@ index = 79, label = "CH3 + OH <=> CH3OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.2105, T3=(83.5,'K'), T1=(5398,'K'), T2=(8370,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.2105, T3=(83.5,'K'), T1=(5398,'K'), T2=(8370,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + OH <=> CH3OH""", ) @@ -664,7 +664,7 @@ label = "CH3 + OH <=> CH2 + H2O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + OH <=> CH2 + H2O""", ) @@ -672,7 +672,7 @@ index = 81, label = "CH3 + O2 <=> O + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.083e+13,'cm^3/(mol*s)'), n=0, Ea=(28800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.083e+13,'cm^3/(mol*s)'), n=0, Ea=(28800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + O2 <=> O + CH3O""", ) @@ -680,7 +680,7 @@ index = 82, label = "CH3 + O2 <=> OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + O2 <=> OH + CH2O""", ) @@ -688,7 +688,7 @@ index = 83, label = "CH3 + HO2 <=> CH4 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH4 + O2""", ) @@ -696,7 +696,7 @@ index = 84, label = "CH3 + HO2 <=> CH3O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.411e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.411e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", ) @@ -704,7 +704,7 @@ index = 85, label = "CH3 + H2O2 <=> CH4 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(24500,'cm^3/(mol*s)'), n=2.47, Ea=(5180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(24500,'cm^3/(mol*s)'), n=2.47, Ea=(5180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + H2O2 <=> CH4 + HO2""", ) @@ -712,7 +712,7 @@ index = 86, label = "CH3 + C <=> C2H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C <=> C2H2 + H""", ) @@ -720,7 +720,7 @@ index = 87, label = "CH3 + CH <=> C2H3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH <=> C2H3 + H""", ) @@ -728,7 +728,7 @@ index = 88, label = "CH3 + HCO <=> CH4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.48e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.48e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HCO <=> CH4 + CO""", ) @@ -736,7 +736,7 @@ index = 89, label = "CH3 + CH2O <=> CH4 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2O <=> CH4 + HCO""", ) @@ -745,7 +745,7 @@ label = "CH3 + CH2 <=> C2H4 + H", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2 <=> C2H4 + H""", ) @@ -753,7 +753,7 @@ index = 91, label = "CH3 + CH3 <=> C2H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.24e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(620,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.54e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6220,'cal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1038,'K'), T2=(4970,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.24e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(620,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.54e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6220,'cal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1038,'K'), T2=(4970,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + CH3 <=> C2H6""", ) @@ -761,7 +761,7 @@ index = 92, label = "CH3 + CH3 <=> H + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.408e+13,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.408e+13,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", ) @@ -769,7 +769,7 @@ index = 93, label = "CH3 + HCCO <=> C2H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HCCO <=> C2H4 + CO""", ) @@ -777,7 +777,7 @@ index = 94, label = "CH3 + C2H <=> C3H3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H <=> C3H3 + H""", ) @@ -785,7 +785,7 @@ index = 95, label = "CH3O + H <=> CH3OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.6e+28,'cm^6/(mol^2*s)'), n=-4, Ea=(3025,'cal/mol'), T0=(1,'K')), alpha=0.8902, T3=(144,'K'), T1=(2838,'K'), T2=(45569,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.6e+28,'cm^6/(mol^2*s)'), n=-4, Ea=(3025,'cal/mol'), T0=(1,'K')), alpha=0.8902, T3=(144,'K'), T1=(2838,'K'), T2=(45569,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3O + H <=> CH3OH""", ) @@ -793,7 +793,7 @@ index = 96, label = "CH3O + H <=> CH2OH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + H <=> CH2OH + H""", ) @@ -801,7 +801,7 @@ index = 97, label = "CH3O + H <=> CH2O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + H <=> CH2O + H2""", ) @@ -809,7 +809,7 @@ index = 98, label = "CH3O + H <=> CH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + H <=> CH3 + OH""", ) @@ -817,7 +817,7 @@ index = 99, label = "CH3O + H <=> CH2* + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + H <=> CH2* + H2O""", ) @@ -825,7 +825,7 @@ index = 100, label = "CH3O + O <=> CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + O <=> CH2O + OH""", ) @@ -833,7 +833,7 @@ index = 101, label = "CH3O + OH <=> CH2O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + OH <=> CH2O + H2O""", ) @@ -841,7 +841,7 @@ index = 102, label = "CH3O + O2 <=> CH2O + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + O2 <=> CH2O + HO2""", ) @@ -849,7 +849,7 @@ index = 103, label = "CH2OH + H <=> CH3OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+31,'cm^6/(mol^2*s)'), n=-4.8, Ea=(3300,'cal/mol'), T0=(1,'K')), alpha=0.7679, T3=(338,'K'), T1=(1812,'K'), T2=(5081,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+31,'cm^6/(mol^2*s)'), n=-4.8, Ea=(3300,'cal/mol'), T0=(1,'K')), alpha=0.7679, T3=(338,'K'), T1=(1812,'K'), T2=(5081,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3OH""", ) @@ -857,7 +857,7 @@ index = 104, label = "CH2OH + H <=> CH2O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + H <=> CH2O + H2""", ) @@ -865,7 +865,7 @@ index = 105, label = "CH2OH + H <=> CH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3 + OH""", ) @@ -873,7 +873,7 @@ index = 106, label = "CH2OH + H <=> CH2* + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + H <=> CH2* + H2O""", ) @@ -881,7 +881,7 @@ index = 107, label = "CH2OH + O <=> CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + O <=> CH2O + OH""", ) @@ -889,7 +889,7 @@ index = 108, label = "CH2OH + OH <=> CH2O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + OH <=> CH2O + H2O""", ) @@ -897,7 +897,7 @@ index = 109, label = "CH2OH + O2 <=> CH2O + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + O2 <=> CH2O + HO2""", ) @@ -905,7 +905,7 @@ index = 110, label = "CH4 + H <=> CH3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + H <=> CH3 + H2""", ) @@ -913,7 +913,7 @@ index = 111, label = "CH4 + O <=> CH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + O <=> CH3 + OH""", ) @@ -921,7 +921,7 @@ index = 112, label = "CH4 + OH <=> CH3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + OH <=> CH3 + H2O""", ) @@ -929,7 +929,7 @@ index = 113, label = "CH4 + CH <=> C2H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CH <=> C2H4 + H""", ) @@ -938,7 +938,7 @@ label = "CH4 + CH2 <=> CH3 + CH3", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CH2 <=> CH3 + CH3""", ) @@ -946,7 +946,7 @@ index = 115, label = "CH4 + C2H <=> C2H2 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + C2H <=> C2H2 + CH3""", ) @@ -954,7 +954,7 @@ index = 116, label = "CH3OH + H <=> CH2OH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + H <=> CH2OH + H2""", ) @@ -962,7 +962,7 @@ index = 117, label = "CH3OH + H <=> CH3O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.2e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + H <=> CH3O + H2""", ) @@ -970,7 +970,7 @@ index = 118, label = "CH3OH + O <=> CH2OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + O <=> CH2OH + OH""", ) @@ -978,7 +978,7 @@ index = 119, label = "CH3OH + O <=> CH3O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.5, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.5, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + O <=> CH3O + OH""", ) @@ -986,7 +986,7 @@ index = 120, label = "CH3OH + OH <=> CH2OH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.44e+06,'cm^3/(mol*s)'), n=2, Ea=(-840,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.44e+06,'cm^3/(mol*s)'), n=2, Ea=(-840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + OH <=> CH2OH + H2O""", ) @@ -994,7 +994,7 @@ index = 121, label = "CH3OH + OH <=> CH3O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + OH <=> CH3O + H2O""", ) @@ -1002,7 +1002,7 @@ index = 122, label = "CH3OH + CH3 <=> CH2OH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH3 <=> CH2OH + CH4""", ) @@ -1010,7 +1010,7 @@ index = 123, label = "CH3OH + CH3 <=> CH3O + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH3 <=> CH3O + CH4""", ) @@ -1018,7 +1018,7 @@ index = 124, label = "C2H + H <=> C2H2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H + H <=> C2H2""", ) @@ -1026,7 +1026,7 @@ index = 125, label = "C2H + O <=> CH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + O <=> CH + CO""", ) @@ -1034,7 +1034,7 @@ index = 126, label = "C2H + OH <=> H + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + OH <=> H + HCCO""", ) @@ -1042,7 +1042,7 @@ index = 127, label = "C2H + O2 <=> HCO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + O2 <=> HCO + CO""", ) @@ -1050,7 +1050,7 @@ index = 128, label = "C2H + H2 <=> H + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + H2 <=> H + C2H2""", ) @@ -1058,7 +1058,7 @@ index = 129, label = "C2O + H <=> CH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2O + H <=> CH + CO""", ) @@ -1066,7 +1066,7 @@ index = 130, label = "C2O + O <=> CO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2O + O <=> CO + CO""", ) @@ -1074,7 +1074,7 @@ index = 131, label = "C2O + OH <=> CO + CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2O + OH <=> CO + CO + H""", ) @@ -1082,7 +1082,7 @@ index = 132, label = "C2O + O2 <=> CO + CO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2O + O2 <=> CO + CO + O""", ) @@ -1090,7 +1090,7 @@ index = 133, label = "HCCO + H <=> CH2* + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + H <=> CH2* + CO""", ) @@ -1098,7 +1098,7 @@ index = 134, label = "HCCO + O <=> H + CO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + O <=> H + CO + CO""", ) @@ -1106,7 +1106,7 @@ index = 135, label = "HCCO + O2 <=> OH + CO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + O2 <=> OH + CO + CO""", ) @@ -1114,7 +1114,7 @@ index = 136, label = "HCCO + CH <=> C2H2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + CH <=> C2H2 + CO""", ) @@ -1122,7 +1122,7 @@ index = 137, label = "HCCO + CH2 <=> C2H3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + CH2 <=> C2H3 + CO""", ) @@ -1130,7 +1130,7 @@ index = 138, label = "HCCO + HCCO <=> C2H2 + CO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + HCCO <=> C2H2 + CO + CO""", ) @@ -1138,7 +1138,7 @@ index = 139, label = "HCCO + OH <=> C2O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + OH <=> C2O + H2O""", ) @@ -1146,7 +1146,7 @@ index = 140, label = "C2H2 <=> H2CC", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.091e+15,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.341e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.091e+15,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.341e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 <=> H2CC""", ) @@ -1154,7 +1154,7 @@ index = 141, label = "C2H3 <=> C2H2 + H", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.573e+08,'s^-1'), n=1.62, Ea=(37048.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.71e+27,'cm^3/(mol*s)'), n=-3.4, Ea=(35798.7,'cal/mol'), T0=(1,'K')), alpha=1.9816, T3=(5383.7,'K'), T1=(4.29,'K'), T2=(-0.08,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.573e+08,'s^-1'), n=1.62, Ea=(37048.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.71e+27,'cm^3/(mol*s)'), n=-3.4, Ea=(35798.7,'cal/mol'), T0=(1,'K')), alpha=1.9816, T3=(5383.7,'K'), T1=(4.29,'K'), T2=(-0.08,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H3 <=> C2H2 + H""", ) @@ -1162,7 +1162,7 @@ index = 142, label = "C2H2 + O <=> C2H + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(28950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(28950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + O <=> C2H + OH""", ) @@ -1170,7 +1170,7 @@ index = 143, label = "C2H2 + O <=> CH2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.08e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.08e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + O <=> CH2 + CO""", ) @@ -1178,7 +1178,7 @@ index = 144, label = "C2H2 + O <=> HCCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.632e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.632e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + O <=> HCCO + H""", ) @@ -1186,7 +1186,7 @@ index = 145, label = "C2H2 + OH <=> CH2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", ) @@ -1194,7 +1194,7 @@ index = 146, label = "C2H2 + OH <=> HCCOH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> HCCOH + H""", ) @@ -1202,7 +1202,7 @@ index = 147, label = "C2H2 + OH <=> C2H + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.37e+07,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.37e+07,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> C2H + H2O""", ) @@ -1210,7 +1210,7 @@ index = 148, label = "C2H2 + OH <=> CH3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH3 + CO""", ) @@ -1218,7 +1218,7 @@ index = 149, label = "C2H2 + HCO <=> C2H3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + HCO <=> C2H3 + CO""", ) @@ -1227,7 +1227,7 @@ label = "C2H2 + CH2 <=> C3H3 + H", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH2 <=> C3H3 + H""", ) @@ -1235,7 +1235,7 @@ index = 151, label = "C2H2 + C2H <=> C4H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C2H <=> C4H2 + H""", ) @@ -1243,7 +1243,7 @@ index = 152, label = "C2H2 + C2H <=> nC4H3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H2 + C2H <=> nC4H3""", ) @@ -1251,7 +1251,7 @@ index = 153, label = "C2H2 + C2H <=> iC4H3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H2 + C2H <=> iC4H3""", ) @@ -1259,7 +1259,7 @@ index = 154, label = "C2H2 + HCCO <=> C3H3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + HCCO <=> C3H3 + CO""", ) @@ -1267,7 +1267,7 @@ index = 155, label = "C2H2 + CH3 <=> pC3H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13644,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13644,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> pC3H4 + H""", ) @@ -1275,7 +1275,7 @@ index = 156, label = "C2H2 + CH3 <=> aC3H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22153,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22153,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H4 + H""", ) @@ -1283,7 +1283,7 @@ index = 157, label = "C2H2 + CH3 <=> CH3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> CH3CCH2""", ) @@ -1291,7 +1291,7 @@ index = 158, label = "C2H2 + CH3 <=> CH3CHCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(13300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(13300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> CH3CHCH""", ) @@ -1299,7 +1299,7 @@ index = 159, label = "C2H2 + CH3 <=> aC3H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H5""", ) @@ -1307,7 +1307,7 @@ index = 160, label = "H2CC + H <=> C2H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2CC + H <=> C2H2 + H""", ) @@ -1315,7 +1315,7 @@ index = 161, label = "H2CC + OH <=> CH2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2CC + OH <=> CH2CO + H""", ) @@ -1323,7 +1323,7 @@ index = 162, label = "H2CC + O2 <=> HCO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.947e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.947e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2CC + O2 <=> HCO + HCO""", ) @@ -1331,7 +1331,7 @@ index = 163, label = "H2CC + C2H2 <=> C4H4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7417,'cal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4164,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7417,'cal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4164,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is H2CC + C2H2 <=> C4H4""", ) @@ -1339,7 +1339,7 @@ index = 164, label = "H2CC + C2H4 <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2CC + C2H4 <=> C4H6""", ) @@ -1347,7 +1347,7 @@ index = 165, label = "CH2CO + H <=> CH2CHO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.06, Ea=(8500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+41,'cm^6/(mol^2*s)'), n=-7.64, Ea=(11900,'cal/mol'), T0=(1,'K')), alpha=0.337, T3=(1707,'K'), T1=(3200,'K'), T2=(4131,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.06, Ea=(8500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+41,'cm^6/(mol^2*s)'), n=-7.64, Ea=(11900,'cal/mol'), T0=(1,'K')), alpha=0.337, T3=(1707,'K'), T1=(3200,'K'), T2=(4131,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2CO + H <=> CH2CHO""", ) @@ -1355,7 +1355,7 @@ index = 166, label = "CH2CO + H <=> HCCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + H <=> HCCO + H2""", ) @@ -1363,7 +1363,7 @@ index = 167, label = "CH2CO + H <=> CH3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.43, Ea=(2690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.43, Ea=(2690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + H <=> CH3 + CO""", ) @@ -1371,7 +1371,7 @@ index = 168, label = "CH2CO + O <=> HCCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + O <=> HCCO + OH""", ) @@ -1379,7 +1379,7 @@ index = 169, label = "CH2CO + O <=> CH2 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + O <=> CH2 + CO2""", ) @@ -1387,7 +1387,7 @@ index = 170, label = "CH2CO + OH <=> HCCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + OH <=> HCCO + H2O""", ) @@ -1395,7 +1395,7 @@ index = 171, label = "HCCOH + H <=> CH2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCOH + H <=> CH2CO + H""", ) @@ -1403,7 +1403,7 @@ index = 172, label = "C2H3 + H <=> C2H4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H4""", ) @@ -1411,7 +1411,7 @@ index = 173, label = "C2H3 + H <=> C2H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.928e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.928e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H2 + H2""", ) @@ -1419,7 +1419,7 @@ index = 174, label = "C2H3 + H <=> H2CC + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + H <=> H2CC + H2""", ) @@ -1427,7 +1427,7 @@ index = 175, label = "C2H3 + O <=> CH2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + O <=> CH2CO + H""", ) @@ -1435,7 +1435,7 @@ index = 176, label = "C2H3 + O <=> CH3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + O <=> CH3 + CO""", ) @@ -1443,7 +1443,7 @@ index = 177, label = "C2H3 + OH <=> C2H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + OH <=> C2H2 + H2O""", ) @@ -1451,7 +1451,7 @@ index = 178, label = "C2H3 + O2 <=> C2H2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.34e+06,'cm^3/(mol*s)'), n=1.61, Ea=(-383.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.34e+06,'cm^3/(mol*s)'), n=1.61, Ea=(-383.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + O2 <=> C2H2 + HO2""", ) @@ -1459,7 +1459,7 @@ index = 179, label = "C2H3 + O2 <=> CH2CHO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.803e+10,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.803e+10,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + O2 <=> CH2CHO + O""", ) @@ -1467,7 +1467,7 @@ index = 180, label = "C2H3 + O2 <=> HCO + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.031e+17,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.031e+17,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + O2 <=> HCO + CH2O""", ) @@ -1475,7 +1475,7 @@ index = 181, label = "C2H3 + HO2 <=> CH2CHO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + HO2 <=> CH2CHO + OH""", ) @@ -1483,7 +1483,7 @@ index = 182, label = "C2H3 + H2O2 <=> C2H4 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + H2O2 <=> C2H4 + HO2""", ) @@ -1491,7 +1491,7 @@ index = 183, label = "C2H3 + HCO <=> C2H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + HCO <=> C2H4 + CO""", ) @@ -1499,7 +1499,7 @@ index = 184, label = "C2H3 + HCO <=> C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + HCO <=> C2H3CHO""", ) @@ -1507,7 +1507,7 @@ index = 185, label = "C2H3 + CH3 <=> C2H2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C2H2 + CH4""", ) @@ -1515,7 +1515,7 @@ index = 186, label = "C2H3 + CH3 <=> C3H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(10139.8,'K'), efficiencies={'C': 2.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(10139.8,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C3H6""", ) @@ -1523,7 +1523,7 @@ index = 187, label = "C2H3 + CH3 <=> aC3H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18618,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18618,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> aC3H5 + H""", ) @@ -1531,7 +1531,7 @@ index = 188, label = "C2H3 + C2H2 <=> C4H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> C4H4 + H""", ) @@ -1539,7 +1539,7 @@ index = 189, label = "C2H3 + C2H2 <=> nC4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> nC4H5""", ) @@ -1547,7 +1547,7 @@ index = 190, label = "C2H3 + C2H2 <=> iC4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> iC4H5""", ) @@ -1555,7 +1555,7 @@ index = 191, label = "C2H3 + C2H3 <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12483,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12483,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C4H6""", ) @@ -1563,7 +1563,7 @@ index = 192, label = "C2H3 + C2H3 <=> iC4H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13654,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13654,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> iC4H5 + H""", ) @@ -1571,7 +1571,7 @@ index = 193, label = "C2H3 + C2H3 <=> nC4H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> nC4H5 + H""", ) @@ -1579,7 +1579,7 @@ index = 194, label = "C2H3 + C2H3 <=> C2H2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C2H2 + C2H4""", ) @@ -1587,7 +1587,7 @@ index = 195, label = "CH2CHO <=> CH3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.8e+41,'s^-1'), n=-9.147, Ea=(46900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.8e+41,'s^-1'), n=-9.147, Ea=(46900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO <=> CH3 + CO""", ) @@ -1595,7 +1595,7 @@ index = 196, label = "CH2CHO + H <=> CH3CHO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.2e+39,'cm^6/(mol^2*s)'), n=-7.297, Ea=(4700,'cal/mol'), T0=(1,'K')), alpha=0.55, T3=(8900,'K'), T1=(4350,'K'), T2=(7244,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.2e+39,'cm^6/(mol^2*s)'), n=-7.297, Ea=(4700,'cal/mol'), T0=(1,'K')), alpha=0.55, T3=(8900,'K'), T1=(4350,'K'), T2=(7244,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CHO""", ) @@ -1603,7 +1603,7 @@ index = 197, label = "CH2CHO + H <=> CH3CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CO + H""", ) @@ -1611,7 +1611,7 @@ index = 198, label = "CH2CHO + H <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3 + HCO""", ) @@ -1619,7 +1619,7 @@ index = 199, label = "CH2CHO + H <=> CH2CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH2CO + H2""", ) @@ -1627,7 +1627,7 @@ index = 200, label = "CH2CHO + O <=> CH2CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + O <=> CH2CO + OH""", ) @@ -1635,7 +1635,7 @@ index = 201, label = "CH2CHO + OH <=> CH2CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + OH <=> CH2CO + H2O""", ) @@ -1643,7 +1643,7 @@ index = 202, label = "CH2CHO + O2 <=> CH2CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2CO + HO2""", ) @@ -1651,7 +1651,7 @@ index = 203, label = "CH2CHO + O2 <=> CH2O + CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", ) @@ -1659,7 +1659,7 @@ index = 204, label = "CH3 + CO <=> CH3CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.85e+07,'cm^3/(mol*s)'), n=1.65, Ea=(6150,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.8e+30,'cm^6/(mol^2*s)'), n=-5.395, Ea=(8600,'cal/mol'), T0=(1,'K')), alpha=0.258, T3=(598,'K'), T1=(21002,'K'), T2=(1773,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.85e+07,'cm^3/(mol*s)'), n=1.65, Ea=(6150,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.8e+30,'cm^6/(mol^2*s)'), n=-5.395, Ea=(8600,'cal/mol'), T0=(1,'K')), alpha=0.258, T3=(598,'K'), T1=(21002,'K'), T2=(1773,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + CO <=> CH3CO""", ) @@ -1667,7 +1667,7 @@ index = 205, label = "CH3CO + H <=> CH3CHO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5500,'cal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5132,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5500,'cal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5132,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3CHO""", ) @@ -1675,7 +1675,7 @@ index = 206, label = "CH3CO + H <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3 + HCO""", ) @@ -1683,7 +1683,7 @@ index = 207, label = "CH3CO + O <=> CH2CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + O <=> CH2CO + OH""", ) @@ -1691,7 +1691,7 @@ index = 208, label = "CH3CO + O <=> CH3 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + O <=> CH3 + CO2""", ) @@ -1699,7 +1699,7 @@ index = 209, label = "CH3CO + OH <=> CH2CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + OH <=> CH2CO + H2O""", ) @@ -1707,7 +1707,7 @@ index = 210, label = "CH3CO + OH <=> CH3 + CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + OH <=> CH3 + CO + OH""", ) @@ -1715,7 +1715,7 @@ index = 211, label = "CH3CO + HO2 <=> CH3 + CO2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + HO2 <=> CH3 + CO2 + OH""", ) @@ -1723,7 +1723,7 @@ index = 212, label = "CH3CO + H2O2 <=> CH3CHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + H2O2 <=> CH3CHO + HO2""", ) @@ -1731,7 +1731,7 @@ index = 213, label = "CH3 + HCO <=> CH3CHO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+48,'cm^6/(mol^2*s)'), n=-9.588, Ea=(5100,'cal/mol'), T0=(1,'K')), alpha=0.6173, T3=(13.08,'K'), T1=(2078,'K'), T2=(5093,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+48,'cm^6/(mol^2*s)'), n=-9.588, Ea=(5100,'cal/mol'), T0=(1,'K')), alpha=0.6173, T3=(13.08,'K'), T1=(2078,'K'), T2=(5093,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + HCO <=> CH3CHO""", ) @@ -1739,7 +1739,7 @@ index = 214, label = "CH3CHO + H <=> CH3CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH3CO + H2""", ) @@ -1747,7 +1747,7 @@ index = 215, label = "CH3CHO + H <=> CH4 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH4 + HCO""", ) @@ -1755,7 +1755,7 @@ index = 216, label = "CH3CHO + O <=> CH3CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + O <=> CH3CO + OH""", ) @@ -1763,7 +1763,7 @@ index = 217, label = "CH3CHO + OH <=> CH3CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + OH <=> CH3CO + H2O""", ) @@ -1771,7 +1771,7 @@ index = 218, label = "CH3CHO + CH3 <=> CH3CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + CH3 <=> CH3CO + CH4""", ) @@ -1779,7 +1779,7 @@ index = 219, label = "CH3CHO + HCO <=> CO + HCO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + HCO <=> CO + HCO + CH4""", ) @@ -1787,7 +1787,7 @@ index = 220, label = "CH3CHO + O2 <=> CH3CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(39100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(39100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + O2 <=> CH3CO + HO2""", ) @@ -1795,7 +1795,7 @@ index = 221, label = "CH2OCH2 <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3 + HCO""", ) @@ -1803,7 +1803,7 @@ index = 222, label = "CH2OCH2 <=> CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3CHO""", ) @@ -1811,7 +1811,7 @@ index = 223, label = "CH2OCH2 <=> CH4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH4 + CO""", ) @@ -1819,7 +1819,7 @@ index = 224, label = "CH2OCH2 + H <=> CH2OCH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> CH2OCH + H2""", ) @@ -1827,7 +1827,7 @@ index = 225, label = "CH2OCH2 + H <=> C2H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H3 + H2O""", ) @@ -1835,7 +1835,7 @@ index = 226, label = "CH2OCH2 + H <=> C2H4 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.51e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.51e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H4 + OH""", ) @@ -1843,7 +1843,7 @@ index = 227, label = "CH2OCH2 + O <=> CH2OCH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.91e+12,'cm^3/(mol*s)'), n=0, Ea=(5250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.91e+12,'cm^3/(mol*s)'), n=0, Ea=(5250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 + O <=> CH2OCH + OH""", ) @@ -1851,7 +1851,7 @@ index = 228, label = "CH2OCH2 + OH <=> CH2OCH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3610,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3610,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 + OH <=> CH2OCH + H2O""", ) @@ -1859,7 +1859,7 @@ index = 229, label = "CH2OCH2 + CH3 <=> CH2OCH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 + CH3 <=> CH2OCH + CH4""", ) @@ -1867,7 +1867,7 @@ index = 230, label = "CH2OCH <=> CH3 + CO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.16e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.16e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH <=> CH3 + CO""", ) @@ -1875,7 +1875,7 @@ index = 231, label = "CH2OCH <=> CH2CHO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CHO""", ) @@ -1883,7 +1883,7 @@ index = 232, label = "CH2OCH <=> CH2CO + H", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CO + H""", ) @@ -1891,7 +1891,7 @@ index = 233, label = "C2H4 <=> H2 + H2CC", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.2e+13,'s^-1'), n=0.44, Ea=(88770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.8e+51,'cm^3/(mol*s)'), n=-9.31, Ea=(99860,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.2e+13,'s^-1'), n=0.44, Ea=(88770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.8e+51,'cm^3/(mol*s)'), n=-9.31, Ea=(99860,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H4 <=> H2 + H2CC""", ) @@ -1899,7 +1899,7 @@ index = 234, label = "C2H4 + H <=> C2H5", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.367e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.027e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9147,'K'), T2=(-152.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.367e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.027e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9147,'K'), T2=(-152.4,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H5""", ) @@ -1907,7 +1907,7 @@ index = 235, label = "C2H4 + H <=> C2H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.9, Ea=(12950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.9, Ea=(12950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H3 + H2""", ) @@ -1915,7 +1915,7 @@ index = 236, label = "C2H4 + O <=> C2H3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.158e+07,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.158e+07,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + O <=> C2H3 + OH""", ) @@ -1923,7 +1923,7 @@ index = 237, label = "C2H4 + O <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + O <=> CH3 + HCO""", ) @@ -1931,7 +1931,7 @@ index = 238, label = "C2H4 + O <=> CH2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(384000,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(384000,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + O <=> CH2 + CH2O""", ) @@ -1939,7 +1939,7 @@ index = 239, label = "C2H4 + OH <=> C2H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.335e+07,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.335e+07,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + OH <=> C2H3 + H2O""", ) @@ -1947,7 +1947,7 @@ index = 240, label = "C2H4 + HCO <=> C2H5 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + HCO <=> C2H5 + CO""", ) @@ -1955,7 +1955,7 @@ index = 241, label = "C2H4 + CH <=> aC3H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH <=> aC3H4 + H""", ) @@ -1963,7 +1963,7 @@ index = 242, label = "C2H4 + CH <=> pC3H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH <=> pC3H4 + H""", ) @@ -1972,7 +1972,7 @@ label = "C2H4 + CH2 <=> aC3H5 + H", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH2 <=> aC3H5 + H""", ) @@ -1980,7 +1980,7 @@ index = 244, label = "C2H4 + CH2* <=> H2CC + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH2* <=> H2CC + CH4""", ) @@ -1988,7 +1988,7 @@ index = 245, label = "C2H4 + CH3 <=> C2H3 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(227000,'cm^3/(mol*s)'), n=2, Ea=(9200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(227000,'cm^3/(mol*s)'), n=2, Ea=(9200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH3 <=> C2H3 + CH4""", ) @@ -1996,7 +1996,7 @@ index = 246, label = "C2H4 + CH3 <=> nC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH3 <=> nC3H7""", ) @@ -2004,7 +2004,7 @@ index = 247, label = "C2H4 + C2H <=> C4H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C2H <=> C4H4 + H""", ) @@ -2012,7 +2012,7 @@ index = 248, label = "C2H4 + O2 <=> C2H3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(60800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(60800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + O2 <=> C2H3 + HO2""", ) @@ -2020,7 +2020,7 @@ index = 249, label = "C2H4 + C2H3 <=> C4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.93e+38,'cm^3/(mol*s)'), n=-8.47, Ea=(14220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.93e+38,'cm^3/(mol*s)'), n=-8.47, Ea=(14220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C2H3 <=> C4H7""", ) @@ -2028,7 +2028,7 @@ index = 250, label = "C2H4 + HO2 <=> CH2OCH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + HO2 <=> CH2OCH2 + OH""", ) @@ -2036,7 +2036,7 @@ index = 251, label = "C2H5 + H <=> C2H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H6""", ) @@ -2044,7 +2044,7 @@ index = 252, label = "C2H5 + H <=> C2H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H4 + H2""", ) @@ -2052,7 +2052,7 @@ index = 253, label = "C2H5 + O <=> CH3 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.604e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.604e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3 + CH2O""", ) @@ -2060,7 +2060,7 @@ index = 254, label = "C2H5 + O <=> CH3CHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3CHO + H""", ) @@ -2068,7 +2068,7 @@ index = 255, label = "C2H5 + O2 <=> C2H4 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + O2 <=> C2H4 + HO2""", ) @@ -2076,7 +2076,7 @@ index = 256, label = "C2H5 + HO2 <=> C2H6 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> C2H6 + O2""", ) @@ -2084,7 +2084,7 @@ index = 257, label = "C2H5 + HO2 <=> C2H4 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> C2H4 + H2O2""", ) @@ -2092,7 +2092,7 @@ index = 258, label = "C2H5 + HO2 <=> CH3 + CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3 + CH2O + OH""", ) @@ -2100,7 +2100,7 @@ index = 259, label = "C2H5 + H2O2 <=> C2H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.7e+09,'cm^3/(mol*s)'), n=0, Ea=(974,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.7e+09,'cm^3/(mol*s)'), n=0, Ea=(974,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + H2O2 <=> C2H6 + HO2""", ) @@ -2108,7 +2108,7 @@ index = 260, label = "C2H5 + CH3 <=> C3H8", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.8e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.8e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H5 + CH3 <=> C3H8""", ) @@ -2116,7 +2116,7 @@ index = 261, label = "C2H5 + C2H3 <=> C4H81", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8984.5,'cal/mol'), T0=(1,'K')), alpha=0.198, T3=(2277.9,'K'), T1=(60000,'K'), T2=(5723.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8984.5,'cal/mol'), T0=(1,'K')), alpha=0.198, T3=(2277.9,'K'), T1=(60000,'K'), T2=(5723.2,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> C4H81""", ) @@ -2124,7 +2124,7 @@ index = 262, label = "C2H5 + C2H3 <=> aC3H5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(19747,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(19747,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> aC3H5 + CH3""", ) @@ -2132,7 +2132,7 @@ index = 263, label = "C2H6 + H <=> C2H5 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + H <=> C2H5 + H2""", ) @@ -2140,7 +2140,7 @@ index = 264, label = "C2H6 + O <=> C2H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.98e+07,'cm^3/(mol*s)'), n=1.92, Ea=(5690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.98e+07,'cm^3/(mol*s)'), n=1.92, Ea=(5690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + O <=> C2H5 + OH""", ) @@ -2148,7 +2148,7 @@ index = 265, label = "C2H6 + OH <=> C2H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.54e+06,'cm^3/(mol*s)'), n=2.12, Ea=(870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.54e+06,'cm^3/(mol*s)'), n=2.12, Ea=(870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + OH <=> C2H5 + H2O""", ) @@ -2156,7 +2156,7 @@ index = 266, label = "C2H6 + CH2* <=> C2H5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + CH2* <=> C2H5 + CH3""", ) @@ -2164,7 +2164,7 @@ index = 267, label = "C2H6 + CH3 <=> C2H5 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + CH3 <=> C2H5 + CH4""", ) @@ -2172,7 +2172,7 @@ index = 268, label = "C3H3 + H <=> pC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + H <=> pC3H4""", ) @@ -2180,7 +2180,7 @@ index = 269, label = "C3H3 + H <=> aC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + H <=> aC3H4""", ) @@ -2188,7 +2188,7 @@ index = 270, label = "C3H3 + O <=> CH2O + C2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + O <=> CH2O + C2H""", ) @@ -2196,7 +2196,7 @@ index = 271, label = "C3H3 + O2 <=> CH2CO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2868,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2868,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + O2 <=> CH2CO + HCO""", ) @@ -2204,7 +2204,7 @@ index = 272, label = "C3H3 + HO2 <=> OH + CO + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> OH + CO + C2H3""", ) @@ -2212,7 +2212,7 @@ index = 273, label = "C3H3 + HO2 <=> aC3H4 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> aC3H4 + O2""", ) @@ -2220,7 +2220,7 @@ index = 274, label = "C3H3 + HO2 <=> pC3H4 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> pC3H4 + O2""", ) @@ -2228,7 +2228,7 @@ index = 275, label = "C3H3 + HCO <=> aC3H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HCO <=> aC3H4 + CO""", ) @@ -2236,7 +2236,7 @@ index = 276, label = "C3H3 + HCO <=> pC3H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HCO <=> pC3H4 + CO""", ) @@ -2244,7 +2244,7 @@ index = 277, label = "C3H3 + HCCO <=> C4H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HCCO <=> C4H4 + CO""", ) @@ -2252,7 +2252,7 @@ index = 278, label = "C3H3 + CH <=> iC4H3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + CH <=> iC4H3 + H""", ) @@ -2260,7 +2260,7 @@ index = 279, label = "C3H3 + CH2 <=> C4H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + CH2 <=> C4H4 + H""", ) @@ -2268,7 +2268,7 @@ index = 280, label = "C3H3 + CH3 <=> C4H612", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9770,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(9769.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9770,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(9769.8,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C3H3 + CH3 <=> C4H612""", ) @@ -2276,7 +2276,7 @@ index = 281, label = "C3H3 + C2H2 <=> C5H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.87e+55,'cm^3/(mol*s)'), n=-12.5, Ea=(42025,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.87e+55,'cm^3/(mol*s)'), n=-12.5, Ea=(42025,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C2H2 <=> C5H5""", ) @@ -2285,7 +2285,7 @@ label = "C3H3 + C3H3 => C6H5 + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H5 + H""", ) @@ -2294,7 +2294,7 @@ label = "C3H3 + C3H3 => C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H6""", ) @@ -2302,7 +2302,7 @@ index = 284, label = "C3H3 + C4H4 <=> C6H5CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C4H4 <=> C6H5CH2""", ) @@ -2310,7 +2310,7 @@ index = 285, label = "C3H3 + C4H6 <=> C6H5CH3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C4H6 <=> C6H5CH3 + H""", ) @@ -2318,7 +2318,7 @@ index = 286, label = "aC3H4 + H <=> C3H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + H <=> C3H3 + H2""", ) @@ -2326,7 +2326,7 @@ index = 287, label = "aC3H4 + H <=> CH3CHCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + H <=> CH3CHCH""", ) @@ -2334,7 +2334,7 @@ index = 288, label = "aC3H4 + H <=> CH3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.46e+42,'cm^3/(mol*s)'), n=-9.43, Ea=(11190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.46e+42,'cm^3/(mol*s)'), n=-9.43, Ea=(11190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + H <=> CH3CCH2""", ) @@ -2342,7 +2342,7 @@ index = 289, label = "aC3H4 + H <=> aC3H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.52e+59,'cm^3/(mol*s)'), n=-13.54, Ea=(26949,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.52e+59,'cm^3/(mol*s)'), n=-13.54, Ea=(26949,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + H <=> aC3H5""", ) @@ -2350,7 +2350,7 @@ index = 290, label = "aC3H4 + O <=> C2H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + O <=> C2H4 + CO""", ) @@ -2358,7 +2358,7 @@ index = 291, label = "aC3H4 + OH <=> C3H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + OH <=> C3H3 + H2O""", ) @@ -2366,7 +2366,7 @@ index = 292, label = "aC3H4 + CH3 <=> C3H3 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + CH3 <=> C3H3 + CH4""", ) @@ -2374,7 +2374,7 @@ index = 293, label = "aC3H4 + CH3 <=> iC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + CH3 <=> iC4H7""", ) @@ -2382,7 +2382,7 @@ index = 294, label = "aC3H4 + C2H <=> C2H2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + C2H <=> C2H2 + C3H3""", ) @@ -2390,7 +2390,7 @@ index = 295, label = "pC3H4 <=> cC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 <=> cC3H4""", ) @@ -2398,7 +2398,7 @@ index = 296, label = "pC3H4 <=> aC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91117,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91117,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 <=> aC3H4""", ) @@ -2406,7 +2406,7 @@ index = 297, label = "pC3H4 + H <=> aC3H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10079,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10079,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H4 + H""", ) @@ -2414,7 +2414,7 @@ index = 298, label = "pC3H4 + H <=> CH3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.66e+47,'cm^3/(mol*s)'), n=-10.58, Ea=(13690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.66e+47,'cm^3/(mol*s)'), n=-10.58, Ea=(13690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + H <=> CH3CCH2""", ) @@ -2422,7 +2422,7 @@ index = 299, label = "pC3H4 + H <=> CH3CHCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+28,'cm^3/(mol*s)'), n=-5.74, Ea=(4300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+28,'cm^3/(mol*s)'), n=-5.74, Ea=(4300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + H <=> CH3CHCH""", ) @@ -2430,7 +2430,7 @@ index = 300, label = "pC3H4 + H <=> aC3H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H5""", ) @@ -2438,7 +2438,7 @@ index = 301, label = "pC3H4 + H <=> C3H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + H <=> C3H3 + H2""", ) @@ -2446,7 +2446,7 @@ index = 302, label = "pC3H4 + C3H3 <=> aC3H4 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + C3H3 <=> aC3H4 + C3H3""", ) @@ -2454,7 +2454,7 @@ index = 303, label = "pC3H4 + O <=> HCCO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + O <=> HCCO + CH3""", ) @@ -2462,7 +2462,7 @@ index = 304, label = "pC3H4 + O <=> C2H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + O <=> C2H4 + CO""", ) @@ -2470,7 +2470,7 @@ index = 305, label = "pC3H4 + OH <=> C3H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + OH <=> C3H3 + H2O""", ) @@ -2478,7 +2478,7 @@ index = 306, label = "pC3H4 + C2H <=> C2H2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + C2H <=> C2H2 + C3H3""", ) @@ -2486,7 +2486,7 @@ index = 307, label = "pC3H4 + CH3 <=> C3H3 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + CH3 <=> C3H3 + CH4""", ) @@ -2494,7 +2494,7 @@ index = 308, label = "cC3H4 <=> aC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49594,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49594,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is cC3H4 <=> aC3H4""", ) @@ -2502,7 +2502,7 @@ index = 309, label = "aC3H5 + H <=> C3H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is aC3H5 + H <=> C3H6""", ) @@ -2510,7 +2510,7 @@ index = 310, label = "aC3H5 + H <=> aC3H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + H <=> aC3H4 + H2""", ) @@ -2518,7 +2518,7 @@ index = 311, label = "aC3H5 + O <=> C2H3CHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + O <=> C2H3CHO + H""", ) @@ -2526,7 +2526,7 @@ index = 312, label = "aC3H5 + OH <=> C2H3CHO + H + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + OH <=> C2H3CHO + H + H""", ) @@ -2534,7 +2534,7 @@ index = 313, label = "aC3H5 + OH <=> aC3H4 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + OH <=> aC3H4 + H2O""", ) @@ -2542,7 +2542,7 @@ index = 314, label = "aC3H5 + O2 <=> aC3H4 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22428,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22428,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> aC3H4 + HO2""", ) @@ -2550,7 +2550,7 @@ index = 315, label = "aC3H5 + O2 <=> CH3CO + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> CH3CO + CH2O""", ) @@ -2558,7 +2558,7 @@ index = 316, label = "aC3H5 + O2 <=> C2H3CHO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> C2H3CHO + OH""", ) @@ -2566,7 +2566,7 @@ index = 317, label = "aC3H5 + HO2 <=> C3H6 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.66e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.66e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + HO2 <=> C3H6 + O2""", ) @@ -2574,7 +2574,7 @@ index = 318, label = "aC3H5 + HO2 <=> OH + C2H3 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + HO2 <=> OH + C2H3 + CH2O""", ) @@ -2582,7 +2582,7 @@ index = 319, label = "aC3H5 + HCO <=> C3H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + HCO <=> C3H6 + CO""", ) @@ -2590,7 +2590,7 @@ index = 320, label = "aC3H5 + CH3 <=> C4H81", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118.4,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is aC3H5 + CH3 <=> C4H81""", ) @@ -2598,7 +2598,7 @@ index = 321, label = "aC3H5 + CH3 <=> aC3H4 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + CH3 <=> aC3H4 + CH4""", ) @@ -2606,7 +2606,7 @@ index = 322, label = "aC3H5 <=> CH3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.06e+56,'s^-1'), n=-14.08, Ea=(75868,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.06e+56,'s^-1'), n=-14.08, Ea=(75868,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 <=> CH3CCH2""", ) @@ -2614,7 +2614,7 @@ index = 323, label = "aC3H5 <=> CH3CHCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 <=> CH3CHCH""", ) @@ -2622,7 +2622,7 @@ index = 324, label = "aC3H5 + C2H2 <=> lC5H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.38e+30,'cm^3/(mol*s)'), n=-6.242, Ea=(12824,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.38e+30,'cm^3/(mol*s)'), n=-6.242, Ea=(12824,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + C2H2 <=> lC5H7""", ) @@ -2630,7 +2630,7 @@ index = 325, label = "CH3CCH2 <=> CH3CHCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 <=> CH3CHCH""", ) @@ -2638,7 +2638,7 @@ index = 326, label = "CH3CCH2 + H <=> pC3H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + H <=> pC3H4 + H2""", ) @@ -2646,7 +2646,7 @@ index = 327, label = "CH3CCH2 + O <=> CH3 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + O <=> CH3 + CH2CO""", ) @@ -2654,7 +2654,7 @@ index = 328, label = "CH3CCH2 + OH <=> CH3 + CH2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + OH <=> CH3 + CH2CO + H""", ) @@ -2662,7 +2662,7 @@ index = 329, label = "CH3CCH2 + O2 <=> CH3CO + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + O2 <=> CH3CO + CH2O""", ) @@ -2670,7 +2670,7 @@ index = 330, label = "CH3CCH2 + HO2 <=> CH3 + CH2CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + HO2 <=> CH3 + CH2CO + OH""", ) @@ -2678,7 +2678,7 @@ index = 331, label = "CH3CCH2 + HCO <=> C3H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + HCO <=> C3H6 + CO""", ) @@ -2686,7 +2686,7 @@ index = 332, label = "CH3CCH2 + CH3 <=> pC3H4 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + CH3 <=> pC3H4 + CH4""", ) @@ -2694,7 +2694,7 @@ index = 333, label = "CH3CCH2 + CH3 <=> iC4H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + CH3 <=> iC4H8""", ) @@ -2702,7 +2702,7 @@ index = 334, label = "CH3CHCH + H <=> pC3H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCH + H <=> pC3H4 + H2""", ) @@ -2710,7 +2710,7 @@ index = 335, label = "CH3CHCH + O <=> C2H4 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCH + O <=> C2H4 + HCO""", ) @@ -2718,7 +2718,7 @@ index = 336, label = "CH3CHCH + OH <=> C2H4 + HCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCH + OH <=> C2H4 + HCO + H""", ) @@ -2726,7 +2726,7 @@ index = 337, label = "CH3CHCH + O2 <=> CH3CHO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCH + O2 <=> CH3CHO + HCO""", ) @@ -2734,7 +2734,7 @@ index = 338, label = "CH3CHCH + HO2 <=> C2H4 + HCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCH + HO2 <=> C2H4 + HCO + OH""", ) @@ -2742,7 +2742,7 @@ index = 339, label = "CH3CHCH + HCO <=> C3H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCH + HCO <=> C3H6 + CO""", ) @@ -2750,7 +2750,7 @@ index = 340, label = "CH3CHCH + CH3 <=> pC3H4 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCH + CH3 <=> pC3H4 + CH4""", ) @@ -2758,7 +2758,7 @@ index = 341, label = "C3H6 + H <=> nC3H7", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C3H6 + H <=> nC3H7""", ) @@ -2766,7 +2766,7 @@ index = 342, label = "C3H6 + H <=> iC3H7", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C3H6 + H <=> iC3H7""", ) @@ -2774,7 +2774,7 @@ index = 343, label = "C3H6 + H <=> C2H4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + H <=> C2H4 + CH3""", ) @@ -2782,7 +2782,7 @@ index = 344, label = "C3H6 + H <=> aC3H5 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + H <=> aC3H5 + H2""", ) @@ -2790,7 +2790,7 @@ index = 345, label = "C3H6 + H <=> CH3CCH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2.5, Ea=(9790,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2.5, Ea=(9790,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + H <=> CH3CCH2 + H2""", ) @@ -2798,7 +2798,7 @@ index = 346, label = "C3H6 + H <=> CH3CHCH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(804000,'cm^3/(mol*s)'), n=2.5, Ea=(12283,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(804000,'cm^3/(mol*s)'), n=2.5, Ea=(12283,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + H <=> CH3CHCH + H2""", ) @@ -2806,7 +2806,7 @@ index = 347, label = "C3H6 + O <=> CH2CO + CH3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> CH2CO + CH3 + H""", ) @@ -2814,7 +2814,7 @@ index = 348, label = "C3H6 + O <=> C2H3CHO + H + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H3CHO + H + H""", ) @@ -2822,7 +2822,7 @@ index = 349, label = "C3H6 + O <=> C2H5 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H5 + HCO""", ) @@ -2830,7 +2830,7 @@ index = 350, label = "C3H6 + O <=> aC3H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> aC3H5 + OH""", ) @@ -2838,7 +2838,7 @@ index = 351, label = "C3H6 + O <=> CH3CCH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7630,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> CH3CCH2 + OH""", ) @@ -2846,7 +2846,7 @@ index = 352, label = "C3H6 + O <=> CH3CHCH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8960,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8960,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> CH3CHCH + OH""", ) @@ -2854,7 +2854,7 @@ index = 353, label = "C3H6 + OH <=> aC3H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + OH <=> aC3H5 + H2O""", ) @@ -2862,7 +2862,7 @@ index = 354, label = "C3H6 + OH <=> CH3CCH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+06,'cm^3/(mol*s)'), n=2, Ea=(1450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+06,'cm^3/(mol*s)'), n=2, Ea=(1450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + OH <=> CH3CCH2 + H2O""", ) @@ -2870,7 +2870,7 @@ index = 355, label = "C3H6 + OH <=> CH3CHCH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.14e+06,'cm^3/(mol*s)'), n=2, Ea=(2778,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.14e+06,'cm^3/(mol*s)'), n=2, Ea=(2778,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + OH <=> CH3CHCH + H2O""", ) @@ -2878,7 +2878,7 @@ index = 356, label = "C3H6 + HO2 <=> aC3H5 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> aC3H5 + H2O2""", ) @@ -2886,7 +2886,7 @@ index = 357, label = "C3H6 + CH3 <=> aC3H5 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> aC3H5 + CH4""", ) @@ -2894,7 +2894,7 @@ index = 358, label = "C3H6 + CH3 <=> CH3CCH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> CH3CCH2 + CH4""", ) @@ -2902,7 +2902,7 @@ index = 359, label = "C3H6 + CH3 <=> CH3CHCH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.5, Ea=(12848,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.5, Ea=(12848,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> CH3CHCH + CH4""", ) @@ -2910,7 +2910,7 @@ index = 360, label = "C3H6 + C2H3 <=> C4H6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.23e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.23e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C2H3 <=> C4H6 + CH3""", ) @@ -2918,7 +2918,7 @@ index = 361, label = "C3H6 + HO2 <=> CH3CHOCH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> CH3CHOCH2 + OH""", ) @@ -2926,7 +2926,7 @@ index = 362, label = "C2H3CHO + H <=> C2H4 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.454, Ea=(5820,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.454, Ea=(5820,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + H <=> C2H4 + HCO""", ) @@ -2934,7 +2934,7 @@ index = 363, label = "C2H3CHO + O <=> C2H3 + OH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + O <=> C2H3 + OH + CO""", ) @@ -2942,7 +2942,7 @@ index = 364, label = "C2H3CHO + O <=> CH2O + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + O <=> CH2O + CH2CO""", ) @@ -2950,7 +2950,7 @@ index = 365, label = "C2H3CHO + OH <=> C2H3 + H2O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + OH <=> C2H3 + H2O + CO""", ) @@ -2958,7 +2958,7 @@ index = 366, label = "C2H3CHO + CH3 <=> CH2CHCO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + CH3 <=> CH2CHCO + CH4""", ) @@ -2966,7 +2966,7 @@ index = 367, label = "C2H3CHO + C2H3 <=> C4H6 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(14720,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(14720,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + C2H3 <=> C4H6 + HCO""", ) @@ -2974,7 +2974,7 @@ index = 368, label = "CH2CHCO <=> C2H3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHCO <=> C2H3 + CO""", ) @@ -2982,7 +2982,7 @@ index = 369, label = "CH2CHCO + H <=> C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHCO + H <=> C2H3CHO""", ) @@ -2990,7 +2990,7 @@ index = 370, label = "CH3CHOCH2 <=> CH3CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.84e+14,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.84e+14,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3CH2CHO""", ) @@ -2998,7 +2998,7 @@ index = 371, label = "CH3CHOCH2 <=> C2H5 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> C2H5 + HCO""", ) @@ -3006,7 +3006,7 @@ index = 372, label = "CH3CHOCH2 <=> CH3 + CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH2CHO""", ) @@ -3014,7 +3014,7 @@ index = 373, label = "CH3CHOCH2 <=> CH3COCH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.01e+14,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.01e+14,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3COCH3""", ) @@ -3022,7 +3022,7 @@ index = 374, label = "CH3CHOCH2 <=> CH3 + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.54e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.54e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH3CO""", ) @@ -3030,7 +3030,7 @@ index = 375, label = "iC3H7 + H <=> C3H8", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is iC3H7 + H <=> C3H8""", ) @@ -3038,7 +3038,7 @@ index = 376, label = "iC3H7 + H <=> CH3 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + H <=> CH3 + C2H5""", ) @@ -3046,7 +3046,7 @@ index = 377, label = "iC3H7 + H <=> C3H6 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + H <=> C3H6 + H2""", ) @@ -3054,7 +3054,7 @@ index = 378, label = "iC3H7 + O <=> CH3CHO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + O <=> CH3CHO + CH3""", ) @@ -3062,7 +3062,7 @@ index = 379, label = "iC3H7 + OH <=> C3H6 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + OH <=> C3H6 + H2O""", ) @@ -3070,7 +3070,7 @@ index = 380, label = "iC3H7 + O2 <=> C3H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + O2 <=> C3H6 + HO2""", ) @@ -3078,7 +3078,7 @@ index = 381, label = "iC3H7 + HO2 <=> CH3CHO + CH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + HO2 <=> CH3CHO + CH3 + OH""", ) @@ -3086,7 +3086,7 @@ index = 382, label = "iC3H7 + HCO <=> C3H8 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + HCO <=> C3H8 + CO""", ) @@ -3094,7 +3094,7 @@ index = 383, label = "iC3H7 + CH3 <=> CH4 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + CH3 <=> CH4 + C3H6""", ) @@ -3102,7 +3102,7 @@ index = 384, label = "nC3H7 + H <=> C3H8", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is nC3H7 + H <=> C3H8""", ) @@ -3110,7 +3110,7 @@ index = 385, label = "nC3H7 + H <=> C2H5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + H <=> C2H5 + CH3""", ) @@ -3118,7 +3118,7 @@ index = 386, label = "nC3H7 + H <=> C3H6 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + H <=> C3H6 + H2""", ) @@ -3126,7 +3126,7 @@ index = 387, label = "nC3H7 + O <=> C2H5 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + O <=> C2H5 + CH2O""", ) @@ -3134,7 +3134,7 @@ index = 388, label = "nC3H7 + OH <=> C3H6 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + OH <=> C3H6 + H2O""", ) @@ -3142,7 +3142,7 @@ index = 389, label = "nC3H7 + O2 <=> C3H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + O2 <=> C3H6 + HO2""", ) @@ -3150,7 +3150,7 @@ index = 390, label = "nC3H7 + HO2 <=> C2H5 + OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + HO2 <=> C2H5 + OH + CH2O""", ) @@ -3158,7 +3158,7 @@ index = 391, label = "nC3H7 + HCO <=> C3H8 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + HCO <=> C3H8 + CO""", ) @@ -3166,7 +3166,7 @@ index = 392, label = "nC3H7 + CH3 <=> CH4 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + CH3 <=> CH4 + C3H6""", ) @@ -3174,7 +3174,7 @@ index = 393, label = "C3H8 + H <=> H2 + nC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + H <=> H2 + nC3H7""", ) @@ -3182,7 +3182,7 @@ index = 394, label = "C3H8 + H <=> H2 + iC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + H <=> H2 + iC3H7""", ) @@ -3190,7 +3190,7 @@ index = 395, label = "C3H8 + O <=> nC3H7 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + O <=> nC3H7 + OH""", ) @@ -3198,7 +3198,7 @@ index = 396, label = "C3H8 + O <=> iC3H7 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.71, Ea=(2106,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.71, Ea=(2106,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + O <=> iC3H7 + OH""", ) @@ -3206,7 +3206,7 @@ index = 397, label = "C3H8 + OH <=> nC3H7 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1400,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1400,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + OH <=> nC3H7 + H2O""", ) @@ -3214,7 +3214,7 @@ index = 398, label = "C3H8 + OH <=> iC3H7 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2.39, Ea=(393,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2.39, Ea=(393,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + OH <=> iC3H7 + H2O""", ) @@ -3222,7 +3222,7 @@ index = 399, label = "C3H8 + O2 <=> nC3H7 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + O2 <=> nC3H7 + HO2""", ) @@ -3230,7 +3230,7 @@ index = 400, label = "C3H8 + O2 <=> iC3H7 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + O2 <=> iC3H7 + HO2""", ) @@ -3238,7 +3238,7 @@ index = 401, label = "C3H8 + HO2 <=> nC3H7 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + HO2 <=> nC3H7 + H2O2""", ) @@ -3246,7 +3246,7 @@ index = 402, label = "C3H8 + HO2 <=> iC3H7 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + HO2 <=> iC3H7 + H2O2""", ) @@ -3254,7 +3254,7 @@ index = 403, label = "C3H8 + CH3 <=> CH4 + nC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CH3 <=> CH4 + nC3H7""", ) @@ -3262,7 +3262,7 @@ index = 404, label = "C3H8 + CH3 <=> CH4 + iC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.51,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.51,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CH3 <=> CH4 + iC3H7""", ) @@ -3270,7 +3270,7 @@ index = 405, label = "C4H2 + H <=> nC4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + H <=> nC4H3""", ) @@ -3278,7 +3278,7 @@ index = 406, label = "C4H2 + H <=> iC4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + H <=> iC4H3""", ) @@ -3286,7 +3286,7 @@ index = 407, label = "C4H2 + OH <=> H2C4O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + OH <=> H2C4O + H""", ) @@ -3294,7 +3294,7 @@ index = 408, label = "C4H2 + C2H <=> C6H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H2 + H""", ) @@ -3302,7 +3302,7 @@ index = 409, label = "C4H2 + C2H <=> C6H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+37,'cm^3/(mol*s)'), n=-7.68, Ea=(7100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+37,'cm^3/(mol*s)'), n=-7.68, Ea=(7100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H3""", ) @@ -3310,7 +3310,7 @@ index = 410, label = "H2C4O + H <=> C2H2 + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2C4O + H <=> C2H2 + HCCO""", ) @@ -3318,7 +3318,7 @@ index = 411, label = "H2C4O + OH <=> CH2CO + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2C4O + OH <=> CH2CO + HCCO""", ) @@ -3326,7 +3326,7 @@ index = 412, label = "nC4H3 <=> iC4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.1e+43,'s^-1'), n=-9.49, Ea=(53000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.1e+43,'s^-1'), n=-9.49, Ea=(53000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 <=> iC4H3""", ) @@ -3334,7 +3334,7 @@ index = 413, label = "nC4H3 + H <=> iC4H3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + H <=> iC4H3 + H""", ) @@ -3342,7 +3342,7 @@ index = 414, label = "nC4H3 + H <=> C2H2 + H2CC", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10014,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10014,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + H <=> C2H2 + H2CC""", ) @@ -3350,7 +3350,7 @@ index = 415, label = "nC4H3 + H <=> C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+47,'cm^3/(mol*s)'), n=-10.26, Ea=(13070,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+47,'cm^3/(mol*s)'), n=-10.26, Ea=(13070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + H <=> C4H4""", ) @@ -3358,7 +3358,7 @@ index = 416, label = "nC4H3 + H <=> C4H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + H <=> C4H2 + H2""", ) @@ -3366,7 +3366,7 @@ index = 417, label = "nC4H3 + OH <=> C4H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + OH <=> C4H2 + H2O""", ) @@ -3374,7 +3374,7 @@ index = 418, label = "nC4H3 + C2H2 <=> l-C6H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=-0.56, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=-0.56, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> l-C6H4 + H""", ) @@ -3382,7 +3382,7 @@ index = 419, label = "nC4H3 + C2H2 <=> C6H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+70,'cm^3/(mol*s)'), n=-17.77, Ea=(31300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+70,'cm^3/(mol*s)'), n=-17.77, Ea=(31300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> C6H5""", ) @@ -3390,7 +3390,7 @@ index = 420, label = "nC4H3 + C2H2 <=> o-C6H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.9e+46,'cm^3/(mol*s)'), n=-10.01, Ea=(30100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.9e+46,'cm^3/(mol*s)'), n=-10.01, Ea=(30100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> o-C6H4 + H""", ) @@ -3398,7 +3398,7 @@ index = 421, label = "iC4H3 + H <=> C2H2 + H2CC", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H3 + H <=> C2H2 + H2CC""", ) @@ -3406,7 +3406,7 @@ index = 422, label = "iC4H3 + H <=> C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H3 + H <=> C4H4""", ) @@ -3414,7 +3414,7 @@ index = 423, label = "iC4H3 + H <=> C4H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H3 + H <=> C4H2 + H2""", ) @@ -3422,7 +3422,7 @@ index = 424, label = "iC4H3 + OH <=> C4H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H3 + OH <=> C4H2 + H2O""", ) @@ -3430,7 +3430,7 @@ index = 425, label = "iC4H3 + O2 <=> HCCO + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H3 + O2 <=> HCCO + CH2CO""", ) @@ -3438,7 +3438,7 @@ index = 426, label = "C4H4 + H <=> nC4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + H <=> nC4H5""", ) @@ -3446,7 +3446,7 @@ index = 427, label = "C4H4 + H <=> iC4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + H <=> iC4H5""", ) @@ -3454,7 +3454,7 @@ index = 428, label = "C4H4 + H <=> nC4H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + H <=> nC4H3 + H2""", ) @@ -3462,7 +3462,7 @@ index = 429, label = "C4H4 + H <=> iC4H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(333000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(333000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + H <=> iC4H3 + H2""", ) @@ -3470,7 +3470,7 @@ index = 430, label = "C4H4 + OH <=> nC4H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + OH <=> nC4H3 + H2O""", ) @@ -3478,7 +3478,7 @@ index = 431, label = "C4H4 + OH <=> iC4H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.55e+07,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.55e+07,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + OH <=> iC4H3 + H2O""", ) @@ -3486,7 +3486,7 @@ index = 432, label = "C4H4 + O <=> C3H3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + O <=> C3H3 + HCO""", ) @@ -3494,7 +3494,7 @@ index = 433, label = "C4H4 + C2H <=> l-C6H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + C2H <=> l-C6H4 + H""", ) @@ -3502,7 +3502,7 @@ index = 434, label = "nC4H5 <=> iC4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 <=> iC4H5""", ) @@ -3510,7 +3510,7 @@ index = 435, label = "nC4H5 + H <=> iC4H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + H <=> iC4H5 + H""", ) @@ -3518,7 +3518,7 @@ index = 436, label = "nC4H5 + H <=> C4H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + H <=> C4H4 + H2""", ) @@ -3526,7 +3526,7 @@ index = 437, label = "nC4H5 + OH <=> C4H4 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + OH <=> C4H4 + H2O""", ) @@ -3534,7 +3534,7 @@ index = 438, label = "nC4H5 + HCO <=> C4H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + HCO <=> C4H6 + CO""", ) @@ -3542,7 +3542,7 @@ index = 439, label = "nC4H5 + HO2 <=> C2H3 + CH2CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + HO2 <=> C2H3 + CH2CO + OH""", ) @@ -3550,7 +3550,7 @@ index = 440, label = "nC4H5 + H2O2 <=> C4H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + H2O2 <=> C4H6 + HO2""", ) @@ -3558,7 +3558,7 @@ index = 441, label = "nC4H5 + HO2 <=> C4H6 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + HO2 <=> C4H6 + O2""", ) @@ -3566,7 +3566,7 @@ index = 442, label = "nC4H5 + O2 <=> CH2CHCHCHO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> CH2CHCHCHO + O""", ) @@ -3574,7 +3574,7 @@ index = 443, label = "nC4H5 + O2 <=> HCO + C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> HCO + C2H3CHO""", ) @@ -3582,7 +3582,7 @@ index = 444, label = "nC4H5 + C2H2 <=> C6H6 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.33, Ea=(5400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.33, Ea=(5400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + C2H2 <=> C6H6 + H""", ) @@ -3590,7 +3590,7 @@ index = 445, label = "nC4H5 + C2H3 <=> C6H6 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3611,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3611,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + C2H3 <=> C6H6 + H2""", ) @@ -3598,7 +3598,7 @@ index = 446, label = "iC4H5 + H <=> C4H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + H <=> C4H4 + H2""", ) @@ -3606,7 +3606,7 @@ index = 447, label = "iC4H5 + H <=> C3H3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + H <=> C3H3 + CH3""", ) @@ -3614,7 +3614,7 @@ index = 448, label = "iC4H5 + OH <=> C4H4 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + OH <=> C4H4 + H2O""", ) @@ -3622,7 +3622,7 @@ index = 449, label = "iC4H5 + HCO <=> C4H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + HCO <=> C4H6 + CO""", ) @@ -3630,7 +3630,7 @@ index = 450, label = "iC4H5 + HO2 <=> C4H6 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + HO2 <=> C4H6 + O2""", ) @@ -3638,7 +3638,7 @@ index = 451, label = "iC4H5 + HO2 <=> C2H3 + CH2CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + HO2 <=> C2H3 + CH2CO + OH""", ) @@ -3646,7 +3646,7 @@ index = 452, label = "iC4H5 + H2O2 <=> C4H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + H2O2 <=> C4H6 + HO2""", ) @@ -3654,7 +3654,7 @@ index = 453, label = "iC4H5 + O2 <=> CH2CO + CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + O2 <=> CH2CO + CH2CHO""", ) @@ -3662,7 +3662,7 @@ index = 454, label = "C4H5-2 <=> iC4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-2 <=> iC4H5""", ) @@ -3670,7 +3670,7 @@ index = 455, label = "iC4H5 + H <=> C4H5-2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + H <=> C4H5-2 + H""", ) @@ -3678,7 +3678,7 @@ index = 456, label = "C4H5-2 + HO2 <=> OH + C2H2 + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-2 + HO2 <=> OH + C2H2 + CH3CO""", ) @@ -3686,7 +3686,7 @@ index = 457, label = "C4H5-2 + O2 <=> CH3CO + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-2 + O2 <=> CH3CO + CH2CO""", ) @@ -3694,7 +3694,7 @@ index = 458, label = "C4H5-2 + C2H2 <=> C6H6 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-2 + C2H2 <=> C6H6 + H""", ) @@ -3702,7 +3702,7 @@ index = 459, label = "C4H5-2 + C2H4 <=> C5H6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-2 + C2H4 <=> C5H6 + CH3""", ) @@ -3710,7 +3710,7 @@ index = 460, label = "C4H6 <=> iC4H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112353,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112353,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 <=> iC4H5 + H""", ) @@ -3718,7 +3718,7 @@ index = 461, label = "C4H6 <=> nC4H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123608,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123608,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 <=> nC4H5 + H""", ) @@ -3726,7 +3726,7 @@ index = 462, label = "C4H6 <=> C4H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 <=> C4H4 + H2""", ) @@ -3734,7 +3734,7 @@ index = 463, label = "C4H6 + H <=> nC4H5 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> nC4H5 + H2""", ) @@ -3742,7 +3742,7 @@ index = 464, label = "C4H6 + H <=> iC4H5 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> iC4H5 + H2""", ) @@ -3750,7 +3750,7 @@ index = 465, label = "C4H6 + H <=> C2H4 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21647,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21647,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> C2H4 + C2H3""", ) @@ -3758,7 +3758,7 @@ index = 466, label = "C4H6 + H <=> pC3H4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> pC3H4 + CH3""", ) @@ -3766,7 +3766,7 @@ index = 467, label = "C4H6 + H <=> aC3H4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> aC3H4 + CH3""", ) @@ -3774,7 +3774,7 @@ index = 468, label = "C4H6 + O <=> nC4H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + O <=> nC4H5 + OH""", ) @@ -3782,7 +3782,7 @@ index = 469, label = "C4H6 + O <=> iC4H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + O <=> iC4H5 + OH""", ) @@ -3790,7 +3790,7 @@ index = 470, label = "C4H6 + O <=> CH3CHCHCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + O <=> CH3CHCHCO + H""", ) @@ -3798,7 +3798,7 @@ index = 471, label = "C4H6 + O <=> CH2CHCHCHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + O <=> CH2CHCHCHO + H""", ) @@ -3806,7 +3806,7 @@ index = 472, label = "C4H6 + OH <=> nC4H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + OH <=> nC4H5 + H2O""", ) @@ -3814,7 +3814,7 @@ index = 473, label = "C4H6 + OH <=> iC4H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + OH <=> iC4H5 + H2O""", ) @@ -3822,7 +3822,7 @@ index = 474, label = "C4H6 + HO2 <=> C4H6O25 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C4H6O25 + OH""", ) @@ -3830,7 +3830,7 @@ index = 475, label = "C4H6 + HO2 <=> C2H3CHOCH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C2H3CHOCH2 + OH""", ) @@ -3838,7 +3838,7 @@ index = 476, label = "C4H6 + CH3 <=> nC4H5 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + CH3 <=> nC4H5 + CH4""", ) @@ -3846,7 +3846,7 @@ index = 477, label = "C4H6 + CH3 <=> iC4H5 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + CH3 <=> iC4H5 + CH4""", ) @@ -3854,7 +3854,7 @@ index = 478, label = "C4H6 + C2H3 <=> nC4H5 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> nC4H5 + C2H4""", ) @@ -3862,7 +3862,7 @@ index = 479, label = "C4H6 + C2H3 <=> iC4H5 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> iC4H5 + C2H4""", ) @@ -3870,7 +3870,7 @@ index = 480, label = "C4H6 + C3H3 <=> nC4H5 + aC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C3H3 <=> nC4H5 + aC3H4""", ) @@ -3878,7 +3878,7 @@ index = 481, label = "C4H6 + C3H3 <=> iC4H5 + aC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C3H3 <=> iC4H5 + aC3H4""", ) @@ -3886,7 +3886,7 @@ index = 482, label = "C4H6 + aC3H5 <=> nC4H5 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + aC3H5 <=> nC4H5 + C3H6""", ) @@ -3894,7 +3894,7 @@ index = 483, label = "C4H6 + aC3H5 <=> iC4H5 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + aC3H5 <=> iC4H5 + C3H6""", ) @@ -3902,7 +3902,7 @@ index = 484, label = "C4H6 + C2H3 <=> C6H6 + H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> C6H6 + H2 + H""", ) @@ -3910,7 +3910,7 @@ index = 485, label = "C4H612 <=> iC4H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+15,'s^-1'), n=0, Ea=(92600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.2e+15,'s^-1'), n=0, Ea=(92600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 <=> iC4H5 + H""", ) @@ -3918,7 +3918,7 @@ index = 486, label = "C4H612 + H <=> C4H6 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + H <=> C4H6 + H""", ) @@ -3926,7 +3926,7 @@ index = 487, label = "C4H612 + H <=> iC4H5 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + H <=> iC4H5 + H2""", ) @@ -3934,7 +3934,7 @@ index = 488, label = "C4H612 + H <=> aC3H4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + H <=> aC3H4 + CH3""", ) @@ -3942,7 +3942,7 @@ index = 489, label = "C4H612 + H <=> pC3H4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + H <=> pC3H4 + CH3""", ) @@ -3950,7 +3950,7 @@ index = 490, label = "C4H612 + CH3 <=> iC4H5 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + CH3 <=> iC4H5 + CH4""", ) @@ -3958,7 +3958,7 @@ index = 491, label = "C4H612 + O <=> CH2CO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + O <=> CH2CO + C2H4""", ) @@ -3966,7 +3966,7 @@ index = 492, label = "C4H612 + O <=> iC4H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + O <=> iC4H5 + OH""", ) @@ -3974,7 +3974,7 @@ index = 493, label = "C4H612 + OH <=> iC4H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + OH <=> iC4H5 + H2O""", ) @@ -3982,7 +3982,7 @@ index = 494, label = "C4H612 <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 <=> C4H6""", ) @@ -3990,7 +3990,7 @@ index = 495, label = "C4H6-2 <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H6""", ) @@ -3998,7 +3998,7 @@ index = 496, label = "C4H6-2 <=> C4H612", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H612""", ) @@ -4006,7 +4006,7 @@ index = 497, label = "C4H6-2 + H <=> C4H612 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H612 + H""", ) @@ -4014,7 +4014,7 @@ index = 498, label = "C4H6-2 + H <=> C4H5-2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H5-2 + H2""", ) @@ -4022,7 +4022,7 @@ index = 499, label = "C4H6-2 + H <=> CH3 + pC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 + H <=> CH3 + pC3H4""", ) @@ -4030,7 +4030,7 @@ index = 500, label = "C4H6-2 <=> H + C4H5-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(87300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(87300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 <=> H + C4H5-2""", ) @@ -4038,7 +4038,7 @@ index = 501, label = "C4H6-2 + CH3 <=> C4H5-2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 + CH3 <=> C4H5-2 + CH4""", ) @@ -4046,7 +4046,7 @@ index = 502, label = "C2H3CHOCH2 <=> C4H6O23", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHOCH2 <=> C4H6O23""", ) @@ -4054,7 +4054,7 @@ index = 503, label = "C4H6O23 <=> CH3CHCHCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6O23 <=> CH3CHCHCHO""", ) @@ -4062,7 +4062,7 @@ index = 504, label = "C4H6O23 <=> C2H4 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H4 + CH2CO""", ) @@ -4070,7 +4070,7 @@ index = 505, label = "C4H6O23 <=> C2H2 + CH2OCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H2 + CH2OCH2""", ) @@ -4078,7 +4078,7 @@ index = 506, label = "C4H6O25 <=> C4H4O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6O25 <=> C4H4O + H2""", ) @@ -4086,7 +4086,7 @@ index = 507, label = "C4H4O <=> CO + pC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4O <=> CO + pC3H4""", ) @@ -4094,7 +4094,7 @@ index = 508, label = "C4H4O <=> C2H2 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4O <=> C2H2 + CH2CO""", ) @@ -4102,7 +4102,7 @@ index = 509, label = "CH3CHCHCHO <=> C3H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+14,'s^-1'), n=0, Ea=(69000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+14,'s^-1'), n=0, Ea=(69000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO <=> C3H6 + CO""", ) @@ -4110,7 +4110,7 @@ index = 510, label = "CH3CHCHCHO + H <=> CH2CHCHCHO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH2CHCHCHO + H2""", ) @@ -4118,7 +4118,7 @@ index = 511, label = "CH3CHCHCHO + H <=> CH3CHCHCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(100000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(100000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3CHCHCO + H2""", ) @@ -4126,7 +4126,7 @@ index = 512, label = "CH3CHCHCHO + H <=> CH3 + C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3 + C2H3CHO""", ) @@ -4134,7 +4134,7 @@ index = 513, label = "CH3CHCHCHO + H <=> C3H6 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> C3H6 + HCO""", ) @@ -4142,7 +4142,7 @@ index = 514, label = "CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4""", ) @@ -4150,7 +4150,7 @@ index = 515, label = "CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4""", ) @@ -4158,7 +4158,7 @@ index = 516, label = "CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4""", ) @@ -4166,7 +4166,7 @@ index = 517, label = "CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.11,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.11,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4""", ) @@ -4174,7 +4174,7 @@ index = 518, label = "CH3CHCHCO <=> CH3CHCH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCO <=> CH3CHCH + CO""", ) @@ -4182,7 +4182,7 @@ index = 519, label = "CH3CHCHCO + H <=> CH3CHCHCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCO + H <=> CH3CHCHCHO""", ) @@ -4190,7 +4190,7 @@ index = 520, label = "CH2CHCHCHO <=> aC3H5 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHCHCHO <=> aC3H5 + CO""", ) @@ -4198,7 +4198,7 @@ index = 521, label = "CH2CHCHCHO + H <=> CH3CHCHCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHCHCHO + H <=> CH3CHCHCHO""", ) @@ -4206,7 +4206,7 @@ index = 522, label = "C4H7 <=> C4H6 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.48e+53,'s^-1'), n=-12.3, Ea=(52000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.48e+53,'s^-1'), n=-12.3, Ea=(52000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7 <=> C4H6 + H""", ) @@ -4214,7 +4214,7 @@ index = 523, label = "C4H7 + H <=> C4H81", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C4H7 + H <=> C4H81""", ) @@ -4222,7 +4222,7 @@ index = 524, label = "C4H7 + H <=> CH3 + aC3H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+21,'cm^3/(mol*s)'), n=-2, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+21,'cm^3/(mol*s)'), n=-2, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7 + H <=> CH3 + aC3H5""", ) @@ -4230,7 +4230,7 @@ index = 525, label = "C4H7 + H <=> C4H6 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7 + H <=> C4H6 + H2""", ) @@ -4238,7 +4238,7 @@ index = 526, label = "C4H7 + O2 <=> C4H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7 + O2 <=> C4H6 + HO2""", ) @@ -4246,7 +4246,7 @@ index = 527, label = "C4H7 + HO2 <=> CH2O + OH + aC3H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7 + HO2 <=> CH2O + OH + aC3H5""", ) @@ -4254,7 +4254,7 @@ index = 528, label = "C4H7 + HCO <=> C4H81 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7 + HCO <=> C4H81 + CO""", ) @@ -4262,7 +4262,7 @@ index = 529, label = "C4H7 + CH3 <=> C4H6 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7 + CH3 <=> C4H6 + CH4""", ) @@ -4270,7 +4270,7 @@ index = 530, label = "iC4H7 + H <=> iC4H8", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is iC4H7 + H <=> iC4H8""", ) @@ -4278,7 +4278,7 @@ index = 531, label = "iC4H7 + H <=> CH3CCH2 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+45,'cm^3/(mol*s)'), n=-8.19, Ea=(37890,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+45,'cm^3/(mol*s)'), n=-8.19, Ea=(37890,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H7 + H <=> CH3CCH2 + CH3""", ) @@ -4286,7 +4286,7 @@ index = 532, label = "iC4H7 + O <=> CH2O + CH3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H7 + O <=> CH2O + CH3CCH2""", ) @@ -4294,7 +4294,7 @@ index = 533, label = "iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH""", ) @@ -4302,7 +4302,7 @@ index = 534, label = "C4H81 + H <=> pC4H9", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C4H81 + H <=> pC4H9""", ) @@ -4310,7 +4310,7 @@ index = 535, label = "C4H81 + H <=> sC4H9", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C4H81 + H <=> sC4H9""", ) @@ -4318,7 +4318,7 @@ index = 536, label = "C4H81 + H <=> C2H4 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + H <=> C2H4 + C2H5""", ) @@ -4326,7 +4326,7 @@ index = 537, label = "C4H81 + H <=> C3H6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + H <=> C3H6 + CH3""", ) @@ -4334,7 +4334,7 @@ index = 538, label = "C4H81 + H <=> C4H7 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + H <=> C4H7 + H2""", ) @@ -4342,7 +4342,7 @@ index = 539, label = "C4H81 + O <=> nC3H7 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-402,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-402,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + O <=> nC3H7 + HCO""", ) @@ -4351,7 +4351,7 @@ label = "C4H81 + O <=> C4H7 + OH", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4470,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4470,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + O <=> C4H7 + OH""", ) @@ -4359,7 +4359,7 @@ index = 541, label = "C4H81 + OH <=> C4H7 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(700,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(700,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + OH <=> C4H7 + H2O""", ) @@ -4367,7 +4367,7 @@ index = 542, label = "C4H81 + O2 <=> C4H7 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + O2 <=> C4H7 + HO2""", ) @@ -4375,7 +4375,7 @@ index = 543, label = "C4H81 + HO2 <=> C4H7 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + HO2 <=> C4H7 + H2O2""", ) @@ -4383,7 +4383,7 @@ index = 544, label = "C4H81 + CH3 <=> C4H7 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.45,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.45,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + CH3 <=> C4H7 + CH4""", ) @@ -4391,7 +4391,7 @@ index = 545, label = "C4H82 + H <=> sC4H9", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C4H82 + H <=> sC4H9""", ) @@ -4399,7 +4399,7 @@ index = 546, label = "C4H82 + H <=> C4H7 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H82 + H <=> C4H7 + H2""", ) @@ -4407,7 +4407,7 @@ index = 547, label = "C4H82 + O <=> C2H4 + CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H82 + O <=> C2H4 + CH3CHO""", ) @@ -4415,7 +4415,7 @@ index = 548, label = "C4H82 + OH <=> C4H7 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H82 + OH <=> C4H7 + H2O""", ) @@ -4423,7 +4423,7 @@ index = 549, label = "C4H82 + O2 <=> C4H7 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(53300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(53300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H82 + O2 <=> C4H7 + HO2""", ) @@ -4431,7 +4431,7 @@ index = 550, label = "C4H82 + HO2 <=> C4H7 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H82 + HO2 <=> C4H7 + H2O2""", ) @@ -4439,7 +4439,7 @@ index = 551, label = "C4H82 + CH3 <=> C4H7 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H82 + CH3 <=> C4H7 + CH4""", ) @@ -4447,7 +4447,7 @@ index = 552, label = "iC4H8 + H <=> iC4H9", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is iC4H8 + H <=> iC4H9""", ) @@ -4455,7 +4455,7 @@ index = 553, label = "iC4H8 + H <=> iC4H7 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + H <=> iC4H7 + H2""", ) @@ -4463,7 +4463,7 @@ index = 554, label = "iC4H8 + H <=> C3H6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + H <=> C3H6 + CH3""", ) @@ -4471,7 +4471,7 @@ index = 555, label = "iC4H8 + O <=> CH3 + CH3 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + O <=> CH3 + CH3 + CH2CO""", ) @@ -4479,7 +4479,7 @@ index = 556, label = "iC4H8 + O <=> iC3H7 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + O <=> iC3H7 + HCO""", ) @@ -4487,7 +4487,7 @@ index = 557, label = "iC4H8 + O <=> iC4H7 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(290000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(290000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + O <=> iC4H7 + OH""", ) @@ -4495,7 +4495,7 @@ index = 558, label = "iC4H8 + OH <=> iC4H7 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + OH <=> iC4H7 + H2O""", ) @@ -4503,7 +4503,7 @@ index = 559, label = "iC4H8 + HO2 <=> iC4H7 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + HO2 <=> iC4H7 + H2O2""", ) @@ -4511,7 +4511,7 @@ index = 560, label = "iC4H8 + O2 <=> iC4H7 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + O2 <=> iC4H7 + HO2""", ) @@ -4519,7 +4519,7 @@ index = 561, label = "iC4H8 + CH3 <=> iC4H7 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + CH3 <=> iC4H7 + CH4""", ) @@ -4527,7 +4527,7 @@ index = 562, label = "C2H4 + C2H5 <=> pC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C2H5 <=> pC4H9""", ) @@ -4535,7 +4535,7 @@ index = 563, label = "pC4H9 + H <=> C4H10", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is pC4H9 + H <=> C4H10""", ) @@ -4543,7 +4543,7 @@ index = 564, label = "pC4H9 + H <=> C2H5 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + H <=> C2H5 + C2H5""", ) @@ -4551,7 +4551,7 @@ index = 565, label = "pC4H9 + H <=> C4H81 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + H <=> C4H81 + H2""", ) @@ -4559,7 +4559,7 @@ index = 566, label = "pC4H9 + O <=> nC3H7 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + O <=> nC3H7 + CH2O""", ) @@ -4567,7 +4567,7 @@ index = 567, label = "pC4H9 + OH <=> C4H81 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + OH <=> C4H81 + H2O""", ) @@ -4575,7 +4575,7 @@ index = 568, label = "pC4H9 + O2 <=> C4H81 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + O2 <=> C4H81 + HO2""", ) @@ -4583,7 +4583,7 @@ index = 569, label = "pC4H9 + HO2 <=> nC3H7 + OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + HO2 <=> nC3H7 + OH + CH2O""", ) @@ -4591,7 +4591,7 @@ index = 570, label = "pC4H9 + HCO <=> C4H10 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + HCO <=> C4H10 + CO""", ) @@ -4599,7 +4599,7 @@ index = 571, label = "pC4H9 + CH3 <=> C4H81 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + CH3 <=> C4H81 + CH4""", ) @@ -4607,7 +4607,7 @@ index = 572, label = "C3H6 + CH3 <=> sC4H9", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.7e+11,'cm^3/(mol*s)'), n=0, Ea=(7403.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.31e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(1831,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.7e+11,'cm^3/(mol*s)'), n=0, Ea=(7403.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.31e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(1831,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> sC4H9""", ) @@ -4615,7 +4615,7 @@ index = 573, label = "sC4H9 + H <=> C4H10", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H10""", ) @@ -4623,7 +4623,7 @@ index = 574, label = "sC4H9 + H <=> C2H5 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + H <=> C2H5 + C2H5""", ) @@ -4631,7 +4631,7 @@ index = 575, label = "sC4H9 + H <=> C4H81 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H81 + H2""", ) @@ -4639,7 +4639,7 @@ index = 576, label = "sC4H9 + H <=> C4H82 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H82 + H2""", ) @@ -4647,7 +4647,7 @@ index = 577, label = "sC4H9 + O <=> CH3CHO + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + O <=> CH3CHO + C2H5""", ) @@ -4655,7 +4655,7 @@ index = 578, label = "sC4H9 + OH <=> C4H81 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + OH <=> C4H81 + H2O""", ) @@ -4663,7 +4663,7 @@ index = 579, label = "sC4H9 + OH <=> C4H82 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + OH <=> C4H82 + H2O""", ) @@ -4671,7 +4671,7 @@ index = 580, label = "sC4H9 + O2 <=> C4H81 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.1e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.1e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + O2 <=> C4H81 + HO2""", ) @@ -4679,7 +4679,7 @@ index = 581, label = "sC4H9 + O2 <=> C4H82 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + O2 <=> C4H82 + HO2""", ) @@ -4687,7 +4687,7 @@ index = 582, label = "sC4H9 + HO2 <=> CH3CHO + C2H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + HO2 <=> CH3CHO + C2H5 + OH""", ) @@ -4695,7 +4695,7 @@ index = 583, label = "sC4H9 + HCO <=> C4H10 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + HCO <=> C4H10 + CO""", ) @@ -4703,7 +4703,7 @@ index = 584, label = "sC4H9 + CH3 <=> CH4 + C4H81", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + CH3 <=> CH4 + C4H81""", ) @@ -4711,7 +4711,7 @@ index = 585, label = "sC4H9 + CH3 <=> CH4 + C4H82", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + CH3 <=> CH4 + C4H82""", ) @@ -4719,7 +4719,7 @@ index = 586, label = "C3H6 + CH3 <=> iC4H9", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8003.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(2431.1,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8003.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(2431.1,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> iC4H9""", ) @@ -4727,7 +4727,7 @@ index = 587, label = "iC4H9 + H <=> iC4H10", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.27e+56,'cm^6/(mol^2*s)'), n=-11.74, Ea=(6430.8,'cal/mol'), T0=(1,'K')), alpha=0.506, T3=(1266.6,'K'), T1=(1266.6,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.27e+56,'cm^6/(mol^2*s)'), n=-11.74, Ea=(6430.8,'cal/mol'), T0=(1,'K')), alpha=0.506, T3=(1266.6,'K'), T1=(1266.6,'K'), T2=(50000,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC4H10""", ) @@ -4735,7 +4735,7 @@ index = 588, label = "iC4H9 + H <=> iC3H7 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+35,'cm^3/(mol*s)'), n=-5.83, Ea=(22470,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+35,'cm^3/(mol*s)'), n=-5.83, Ea=(22470,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC3H7 + CH3""", ) @@ -4743,7 +4743,7 @@ index = 589, label = "iC4H9 + H <=> iC4H8 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC4H8 + H2""", ) @@ -4751,7 +4751,7 @@ index = 590, label = "iC4H9 + O <=> iC3H7 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + O <=> iC3H7 + CH2O""", ) @@ -4759,7 +4759,7 @@ index = 591, label = "iC4H9 + OH <=> iC4H8 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + OH <=> iC4H8 + H2O""", ) @@ -4767,7 +4767,7 @@ index = 592, label = "iC4H9 + O2 <=> iC4H8 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + O2 <=> iC4H8 + HO2""", ) @@ -4775,7 +4775,7 @@ index = 593, label = "iC4H9 + HO2 <=> iC3H7 + CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + HO2 <=> iC3H7 + CH2O + OH""", ) @@ -4783,7 +4783,7 @@ index = 594, label = "iC4H9 + HCO <=> iC4H10 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + HCO <=> iC4H10 + CO""", ) @@ -4791,7 +4791,7 @@ index = 595, label = "iC4H9 + CH3 <=> iC4H8 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + CH3 <=> iC4H8 + CH4""", ) @@ -4799,7 +4799,7 @@ index = 596, label = "tC4H9 <=> iC4H8 + H", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+13,'s^-1'), n=0, Ea=(38150.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.9e+41,'cm^3/(mol*s)'), n=-7.36, Ea=(36631.7,'cal/mol'), T0=(1,'K')), alpha=0.293, T3=(649,'K'), T1=(60000,'K'), T2=(3425.9,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+13,'s^-1'), n=0, Ea=(38150.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.9e+41,'cm^3/(mol*s)'), n=-7.36, Ea=(36631.7,'cal/mol'), T0=(1,'K')), alpha=0.293, T3=(649,'K'), T1=(60000,'K'), T2=(3425.9,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is tC4H9 <=> iC4H8 + H""", ) @@ -4807,7 +4807,7 @@ index = 597, label = "tC4H9 + H <=> iC4H10", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.47e+61,'cm^6/(mol^2*s)'), n=-12.94, Ea=(8000,'cal/mol'), T0=(1,'K')), T3=(1456.4,'K'), T1=(1000,'K'), T2=(10000.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.47e+61,'cm^6/(mol^2*s)'), n=-12.94, Ea=(8000,'cal/mol'), T0=(1,'K')), T3=(1456.4,'K'), T1=(1000,'K'), T2=(10000.5,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC4H10""", ) @@ -4815,7 +4815,7 @@ index = 598, label = "tC4H9 + H <=> iC3H7 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+36,'cm^3/(mol*s)'), n=-6.12, Ea=(25640,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+36,'cm^3/(mol*s)'), n=-6.12, Ea=(25640,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC3H7 + CH3""", ) @@ -4823,7 +4823,7 @@ index = 599, label = "tC4H9 + H <=> iC4H8 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC4H8 + H2""", ) @@ -4831,7 +4831,7 @@ index = 600, label = "tC4H9 + O <=> iC4H8 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + O <=> iC4H8 + OH""", ) @@ -4839,7 +4839,7 @@ index = 601, label = "tC4H9 + O <=> CH3COCH3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + O <=> CH3COCH3 + CH3""", ) @@ -4847,7 +4847,7 @@ index = 602, label = "tC4H9 + OH <=> iC4H8 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + OH <=> iC4H8 + H2O""", ) @@ -4855,7 +4855,7 @@ index = 603, label = "tC4H9 + O2 <=> iC4H8 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + O2 <=> iC4H8 + HO2""", ) @@ -4863,7 +4863,7 @@ index = 604, label = "tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH""", ) @@ -4871,7 +4871,7 @@ index = 605, label = "tC4H9 + HCO <=> iC4H10 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + HCO <=> iC4H10 + CO""", ) @@ -4879,7 +4879,7 @@ index = 606, label = "tC4H9 + CH3 <=> iC4H8 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + CH3 <=> iC4H8 + CH4""", ) @@ -4887,7 +4887,7 @@ index = 607, label = "CH3COCH3 + H <=> H2 + CH2CO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + H <=> H2 + CH2CO + CH3""", ) @@ -4895,7 +4895,7 @@ index = 608, label = "CH3COCH3 + O <=> OH + CH2CO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + O <=> OH + CH2CO + CH3""", ) @@ -4903,7 +4903,7 @@ index = 609, label = "CH3COCH3 + OH <=> H2O + CH2CO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + OH <=> H2O + CH2CO + CH3""", ) @@ -4911,7 +4911,7 @@ index = 610, label = "CH3 + CH3CO <=> CH3COCH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3CO <=> CH3COCH3""", ) @@ -4919,7 +4919,7 @@ index = 611, label = "nC3H7 + CH3 <=> C4H10", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.68e+61,'cm^6/(mol^2*s)'), n=-13.24, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.68e+61,'cm^6/(mol^2*s)'), n=-13.24, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is nC3H7 + CH3 <=> C4H10""", ) @@ -4927,7 +4927,7 @@ index = 612, label = "C2H5 + C2H5 <=> C4H10", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.88e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.61e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.88e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.61e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H5 + C2H5 <=> C4H10""", ) @@ -4935,7 +4935,7 @@ index = 613, label = "C4H10 + H <=> pC4H9 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + H <=> pC4H9 + H2""", ) @@ -4943,7 +4943,7 @@ index = 614, label = "C4H10 + H <=> sC4H9 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + H <=> sC4H9 + H2""", ) @@ -4951,7 +4951,7 @@ index = 615, label = "C4H10 + O <=> pC4H9 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.9e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.9e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + O <=> pC4H9 + OH""", ) @@ -4959,7 +4959,7 @@ index = 616, label = "C4H10 + O <=> sC4H9 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.6, Ea=(2580,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.6, Ea=(2580,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + O <=> sC4H9 + OH""", ) @@ -4967,7 +4967,7 @@ index = 617, label = "C4H10 + OH <=> pC4H9 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.8, Ea=(954,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.8, Ea=(954,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + OH <=> pC4H9 + H2O""", ) @@ -4975,7 +4975,7 @@ index = 618, label = "C4H10 + OH <=> sC4H9 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-596,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-596,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + OH <=> sC4H9 + H2O""", ) @@ -4983,7 +4983,7 @@ index = 619, label = "C4H10 + O2 <=> pC4H9 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + O2 <=> pC4H9 + HO2""", ) @@ -4991,7 +4991,7 @@ index = 620, label = "C4H10 + O2 <=> sC4H9 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + O2 <=> sC4H9 + HO2""", ) @@ -4999,7 +4999,7 @@ index = 621, label = "C4H10 + HO2 <=> pC4H9 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + HO2 <=> pC4H9 + H2O2""", ) @@ -5007,7 +5007,7 @@ index = 622, label = "C4H10 + HO2 <=> sC4H9 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + HO2 <=> sC4H9 + H2O2""", ) @@ -5015,7 +5015,7 @@ index = 623, label = "C4H10 + CH3 <=> pC4H9 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + CH3 <=> pC4H9 + CH4""", ) @@ -5023,7 +5023,7 @@ index = 624, label = "C4H10 + CH3 <=> sC4H9 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + CH3 <=> sC4H9 + CH4""", ) @@ -5031,7 +5031,7 @@ index = 625, label = "iC3H7 + CH3 <=> iC4H10", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.16e+61,'cm^6/(mol^2*s)'), n=-13.33, Ea=(3903.4,'cal/mol'), T0=(1,'K')), alpha=0.93106, T3=(1265.3,'K'), T1=(5469.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.16e+61,'cm^6/(mol^2*s)'), n=-13.33, Ea=(3903.4,'cal/mol'), T0=(1,'K')), alpha=0.93106, T3=(1265.3,'K'), T1=(5469.8,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is iC3H7 + CH3 <=> iC4H10""", ) @@ -5039,7 +5039,7 @@ index = 626, label = "iC4H10 + H <=> iC4H9 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + H <=> iC4H9 + H2""", ) @@ -5047,7 +5047,7 @@ index = 627, label = "iC4H10 + H <=> tC4H9 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(600000,'cm^3/(mol*s)'), n=2.4, Ea=(2580,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(600000,'cm^3/(mol*s)'), n=2.4, Ea=(2580,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + H <=> tC4H9 + H2""", ) @@ -5055,7 +5055,7 @@ index = 628, label = "iC4H10 + O <=> iC4H9 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + O <=> iC4H9 + OH""", ) @@ -5063,7 +5063,7 @@ index = 629, label = "iC4H10 + O <=> tC4H9 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.5, Ea=(1110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.5, Ea=(1110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + O <=> tC4H9 + OH""", ) @@ -5071,7 +5071,7 @@ index = 630, label = "iC4H10 + OH <=> iC4H9 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.3e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.3e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + OH <=> iC4H9 + H2O""", ) @@ -5079,7 +5079,7 @@ index = 631, label = "iC4H10 + OH <=> tC4H9 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.73e+10,'cm^3/(mol*s)'), n=0.51, Ea=(64,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.73e+10,'cm^3/(mol*s)'), n=0.51, Ea=(64,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + OH <=> tC4H9 + H2O""", ) @@ -5087,7 +5087,7 @@ index = 632, label = "iC4H10 + HO2 <=> iC4H9 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + HO2 <=> iC4H9 + H2O2""", ) @@ -5095,7 +5095,7 @@ index = 633, label = "iC4H10 + HO2 <=> tC4H9 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3600,'cm^3/(mol*s)'), n=2.55, Ea=(10500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3600,'cm^3/(mol*s)'), n=2.55, Ea=(10500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + HO2 <=> tC4H9 + H2O2""", ) @@ -5103,7 +5103,7 @@ index = 634, label = "iC4H10 + O2 <=> iC4H9 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + O2 <=> iC4H9 + HO2""", ) @@ -5111,7 +5111,7 @@ index = 635, label = "iC4H10 + O2 <=> tC4H9 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + O2 <=> tC4H9 + HO2""", ) @@ -5119,7 +5119,7 @@ index = 636, label = "iC4H10 + CH3 <=> iC4H9 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + CH3 <=> iC4H9 + CH4""", ) @@ -5127,7 +5127,7 @@ index = 637, label = "iC4H10 + CH3 <=> tC4H9 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.9,'cm^3/(mol*s)'), n=3.46, Ea=(4600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.9,'cm^3/(mol*s)'), n=3.46, Ea=(4600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + CH3 <=> tC4H9 + CH4""", ) @@ -5135,7 +5135,7 @@ index = 638, label = "C6H2 + H <=> C6H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H2 + H <=> C6H3""", ) @@ -5143,7 +5143,7 @@ index = 639, label = "C6H3 + H <=> C4H2 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H3 + H <=> C4H2 + C2H2""", ) @@ -5151,7 +5151,7 @@ index = 640, label = "C6H3 + H <=> l-C6H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H3 + H <=> l-C6H4""", ) @@ -5159,7 +5159,7 @@ index = 641, label = "C6H3 + H <=> C6H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H3 + H <=> C6H2 + H2""", ) @@ -5167,7 +5167,7 @@ index = 642, label = "C6H3 + OH <=> C6H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H3 + OH <=> C6H2 + H2O""", ) @@ -5175,7 +5175,7 @@ index = 643, label = "l-C6H4 + H <=> C6H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+78,'cm^3/(mol*s)'), n=-19.72, Ea=(31400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+78,'cm^3/(mol*s)'), n=-19.72, Ea=(31400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is l-C6H4 + H <=> C6H5""", ) @@ -5183,7 +5183,7 @@ index = 644, label = "l-C6H4 + H <=> o-C6H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+54,'cm^3/(mol*s)'), n=-11.7, Ea=(34500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+54,'cm^3/(mol*s)'), n=-11.7, Ea=(34500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is l-C6H4 + H <=> o-C6H4 + H""", ) @@ -5191,7 +5191,7 @@ index = 645, label = "l-C6H4 + H <=> C6H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is l-C6H4 + H <=> C6H3 + H2""", ) @@ -5199,7 +5199,7 @@ index = 646, label = "l-C6H4 + OH <=> C6H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is l-C6H4 + OH <=> C6H3 + H2O""", ) @@ -5207,7 +5207,7 @@ index = 647, label = "C4H2 + C2H2 <=> o-C6H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+78,'cm^3/(mol*s)'), n=-19.31, Ea=(67920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+78,'cm^3/(mol*s)'), n=-19.31, Ea=(67920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + C2H2 <=> o-C6H4""", ) @@ -5215,7 +5215,7 @@ index = 648, label = "o-C6H4 + OH <=> CO + C5H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is o-C6H4 + OH <=> CO + C5H5""", ) @@ -5223,7 +5223,7 @@ index = 649, label = "C6H5 + CH3 <=> C6H5CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.38e+13,'cm^3/(mol*s)'), n=0, Ea=(46,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.38e+13,'cm^3/(mol*s)'), n=0, Ea=(46,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + CH3 <=> C6H5CH3""", ) @@ -5231,7 +5231,7 @@ index = 650, label = "C6H5CH3 + O2 <=> C6H5CH2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(42992,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(42992,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + O2 <=> C6H5CH2 + HO2""", ) @@ -5239,7 +5239,7 @@ index = 651, label = "C6H5CH3 + OH <=> C6H5CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(2770,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(2770,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + OH <=> C6H5CH2 + H2O""", ) @@ -5247,7 +5247,7 @@ index = 652, label = "C6H5CH3 + OH <=> C6H4CH3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.333e+08,'cm^3/(mol*s)'), n=1.42, Ea=(1450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.333e+08,'cm^3/(mol*s)'), n=1.42, Ea=(1450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + OH <=> C6H4CH3 + H2O""", ) @@ -5255,7 +5255,7 @@ index = 653, label = "C6H5CH3 + H <=> C6H5CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.259e+14,'cm^3/(mol*s)'), n=0, Ea=(8359,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.259e+14,'cm^3/(mol*s)'), n=0, Ea=(8359,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + H <=> C6H5CH2 + H2""", ) @@ -5263,7 +5263,7 @@ index = 654, label = "C6H5CH3 + H <=> C6H6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + H <=> C6H6 + CH3""", ) @@ -5271,7 +5271,7 @@ index = 655, label = "C6H5CH3 + O <=> OC6H4CH3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3795,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3795,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + O <=> OC6H4CH3 + H""", ) @@ -5279,7 +5279,7 @@ index = 656, label = "C6H5CH3 + CH3 <=> C6H5CH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + CH3 <=> C6H5CH2 + CH4""", ) @@ -5287,7 +5287,7 @@ index = 657, label = "C6H5CH3 + C6H5 <=> C6H5CH2 + C6H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + C6H5 <=> C6H5CH2 + C6H6""", ) @@ -5295,7 +5295,7 @@ index = 658, label = "C6H5CH3 + HO2 <=> C6H5CH2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.975e+11,'cm^3/(mol*s)'), n=0, Ea=(14069,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.975e+11,'cm^3/(mol*s)'), n=0, Ea=(14069,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + HO2 <=> C6H5CH2 + H2O2""", ) @@ -5303,7 +5303,7 @@ index = 659, label = "C6H5CH3 + HO2 <=> C6H4CH3 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(28810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(28810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + HO2 <=> C6H4CH3 + H2O2""", ) @@ -5311,7 +5311,7 @@ index = 660, label = "C6H5CH2 + H <=> C6H5CH3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+103,'cm^6/(mol^2*s)'), n=-24.63, Ea=(14590,'cal/mol'), T0=(1,'K')), alpha=0.431, T3=(383,'K'), T1=(152,'K'), T2=(4730,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+103,'cm^6/(mol^2*s)'), n=-24.63, Ea=(14590,'cal/mol'), T0=(1,'K')), alpha=0.431, T3=(383,'K'), T1=(152,'K'), T2=(4730,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5CH3""", ) @@ -5319,7 +5319,7 @@ index = 661, label = "C6H5CH2 + H <=> C6H5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+66,'cm^3/(mol*s)'), n=-13.94, Ea=(64580,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+66,'cm^3/(mol*s)'), n=-13.94, Ea=(64580,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5 + CH3""", ) @@ -5327,7 +5327,7 @@ index = 662, label = "C6H5CH2 + O <=> C6H5CHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2 + O <=> C6H5CHO + H""", ) @@ -5335,7 +5335,7 @@ index = 663, label = "C6H5CH2 + OH <=> C6H5CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2 + OH <=> C6H5CH2OH""", ) @@ -5343,7 +5343,7 @@ index = 664, label = "C6H5CH2 + HO2 <=> C6H5CHO + H + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2 + HO2 <=> C6H5CHO + H + OH""", ) @@ -5351,7 +5351,7 @@ index = 665, label = "C6H5CH2 + C6H5OH <=> C6H5CH3 + C6H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2 + C6H5OH <=> C6H5CH3 + C6H5O""", ) @@ -5359,7 +5359,7 @@ index = 666, label = "C6H5CH2 + HOC6H4CH3 <=> C6H5CH3 + OC6H4CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2 + HOC6H4CH3 <=> C6H5CH3 + OC6H4CH3""", ) @@ -5367,7 +5367,7 @@ index = 667, label = "C6H5CH2OH + OH <=> C6H5CHO + H2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2OH + OH <=> C6H5CHO + H2O + H""", ) @@ -5375,7 +5375,7 @@ index = 668, label = "C6H5CH2OH + H <=> C6H5CHO + H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(8235,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(8235,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H5CHO + H2 + H""", ) @@ -5383,7 +5383,7 @@ index = 669, label = "C6H5CH2OH + H <=> C6H6 + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H6 + CH2OH""", ) @@ -5391,7 +5391,7 @@ index = 670, label = "C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H""", ) @@ -5399,7 +5399,7 @@ index = 671, label = "C6H5 + HCO <=> C6H5CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + HCO <=> C6H5CHO""", ) @@ -5407,7 +5407,7 @@ index = 672, label = "C6H5CHO <=> C6H5CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+15,'s^-1'), n=0, Ea=(86900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.98e+15,'s^-1'), n=0, Ea=(86900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO <=> C6H5CO + H""", ) @@ -5415,7 +5415,7 @@ index = 673, label = "C6H5CHO + O2 <=> C6H5CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(38950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(38950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + O2 <=> C6H5CO + HO2""", ) @@ -5423,7 +5423,7 @@ index = 674, label = "C6H5CHO + OH <=> C6H5CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + OH <=> C6H5CO + H2O""", ) @@ -5431,7 +5431,7 @@ index = 675, label = "C6H5CHO + H <=> C6H5CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + H <=> C6H5CO + H2""", ) @@ -5439,7 +5439,7 @@ index = 676, label = "C6H5CHO + H <=> C6H6 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + H <=> C6H6 + HCO""", ) @@ -5447,7 +5447,7 @@ index = 677, label = "C6H5CHO + O <=> C6H5CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + O <=> C6H5CO + OH""", ) @@ -5455,7 +5455,7 @@ index = 678, label = "C6H5CHO + C6H5CH2 <=> C6H5CO + C6H5CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + C6H5CH2 <=> C6H5CO + C6H5CH3""", ) @@ -5463,7 +5463,7 @@ index = 679, label = "C6H5CHO + CH3 <=> C6H5CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + CH3 <=> C6H5CO + CH4""", ) @@ -5471,7 +5471,7 @@ index = 680, label = "C6H5CHO + C6H5 <=> C6H5CO + C6H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + C6H5 <=> C6H5CO + C6H6""", ) @@ -5479,7 +5479,7 @@ index = 681, label = "C6H5CO + H2O2 <=> C6H5CHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CO + H2O2 <=> C6H5CHO + HO2""", ) @@ -5487,7 +5487,7 @@ index = 682, label = "OC6H4CH3 + H <=> HOC6H4CH3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+93,'cm^6/(mol^2*s)'), n=-21.84, Ea=(13880,'cal/mol'), T0=(1,'K')), alpha=0.043, T3=(304.2,'K'), T1=(60000,'K'), T2=(5896.4,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+93,'cm^6/(mol^2*s)'), n=-21.84, Ea=(13880,'cal/mol'), T0=(1,'K')), alpha=0.043, T3=(304.2,'K'), T1=(60000,'K'), T2=(5896.4,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> HOC6H4CH3""", ) @@ -5495,7 +5495,7 @@ index = 683, label = "OC6H4CH3 + H <=> C6H5O + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> C6H5O + CH3""", ) @@ -5503,7 +5503,7 @@ index = 684, label = "OC6H4CH3 + O <=> C6H4O2 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OC6H4CH3 + O <=> C6H4O2 + CH3""", ) @@ -5511,7 +5511,7 @@ index = 685, label = "HOC6H4CH3 + OH <=> OC6H4CH3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOC6H4CH3 + OH <=> OC6H4CH3 + H2O""", ) @@ -5519,7 +5519,7 @@ index = 686, label = "HOC6H4CH3 + H <=> OC6H4CH3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> OC6H4CH3 + H2""", ) @@ -5527,7 +5527,7 @@ index = 687, label = "HOC6H4CH3 + H <=> C6H5CH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.21e+13,'cm^3/(mol*s)'), n=0, Ea=(7910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.21e+13,'cm^3/(mol*s)'), n=0, Ea=(7910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5CH3 + OH""", ) @@ -5535,7 +5535,7 @@ index = 688, label = "HOC6H4CH3 + H <=> C6H5OH + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5OH + CH3""", ) @@ -5543,7 +5543,7 @@ index = 689, label = "C6H5CO <=> C6H5 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.27e+14,'s^-1'), n=0, Ea=(29013,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.27e+14,'s^-1'), n=0, Ea=(29013,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CO <=> C6H5 + CO""", ) @@ -5551,7 +5551,7 @@ index = 690, label = "C6H5 + H <=> C6H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(584.9,'K'), T2=(6113,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(584.9,'K'), T2=(6113,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C6H5 + H <=> C6H6""", ) @@ -5559,7 +5559,7 @@ index = 691, label = "C6H6 + OH <=> C6H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(398500,'cm^3/(mol*s)'), n=2.286, Ea=(1058,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(398500,'cm^3/(mol*s)'), n=2.286, Ea=(1058,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H6 + OH <=> C6H5 + H2O""", ) @@ -5567,7 +5567,7 @@ index = 692, label = "C6H6 + OH <=> C6H5OH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H6 + OH <=> C6H5OH + H""", ) @@ -5575,7 +5575,7 @@ index = 693, label = "C6H6 + O <=> C6H5O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H6 + O <=> C6H5O + H""", ) @@ -5583,7 +5583,7 @@ index = 694, label = "C6H6 + O <=> C5H5 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H6 + O <=> C5H5 + HCO""", ) @@ -5591,7 +5591,7 @@ index = 695, label = "C6H5 + H2 <=> C6H6 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(57070,'cm^3/(mol*s)'), n=2.43, Ea=(6273,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(57070,'cm^3/(mol*s)'), n=2.43, Ea=(6273,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + H2 <=> C6H6 + H""", ) @@ -5599,7 +5599,7 @@ index = 696, label = "C6H5 <=> o-C6H4 + H", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+12,'s^-1'), n=0.616, Ea=(77313,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+84,'cm^3/(mol*s)'), n=-18.866, Ea=(90064,'cal/mol'), T0=(1,'K')), alpha=0.902, T3=(696,'K'), T1=(358,'K'), T2=(3856,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+12,'s^-1'), n=0.616, Ea=(77313,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+84,'cm^3/(mol*s)'), n=-18.866, Ea=(90064,'cal/mol'), T0=(1,'K')), alpha=0.902, T3=(696,'K'), T1=(358,'K'), T2=(3856,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C6H5 <=> o-C6H4 + H""", ) @@ -5607,7 +5607,7 @@ index = 697, label = "C6H5 + H <=> o-C6H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=1.1, Ea=(24500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=1.1, Ea=(24500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + H <=> o-C6H4 + H2""", ) @@ -5615,7 +5615,7 @@ index = 698, label = "C6H5 + O2 <=> C6H5O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6120,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6120,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H5O + O""", ) @@ -5623,7 +5623,7 @@ index = 699, label = "C6H5 + O2 <=> C6H4O2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8980,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8980,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H4O2 + H""", ) @@ -5631,7 +5631,7 @@ index = 700, label = "C6H5 + O <=> C5H5 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + O <=> C5H5 + CO""", ) @@ -5639,7 +5639,7 @@ index = 701, label = "C6H5 + OH <=> C6H5O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + OH <=> C6H5O + H""", ) @@ -5647,7 +5647,7 @@ index = 702, label = "C6H5 + HO2 <=> C6H5O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + HO2 <=> C6H5O + OH""", ) @@ -5655,7 +5655,7 @@ index = 703, label = "C6H5 + HO2 <=> C6H6 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + HO2 <=> C6H6 + O2""", ) @@ -5663,7 +5663,7 @@ index = 704, label = "C6H5 + CH4 <=> C6H6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00389,'cm^3/(mol*s)'), n=4.57, Ea=(5256,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00389,'cm^3/(mol*s)'), n=4.57, Ea=(5256,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + CH4 <=> C6H6 + CH3""", ) @@ -5671,7 +5671,7 @@ index = 705, label = "C6H5 + C2H6 <=> C6H6 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0, Ea=(4443,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0, Ea=(4443,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + C2H6 <=> C6H6 + C2H5""", ) @@ -5679,7 +5679,7 @@ index = 706, label = "C6H5 + CH2O <=> C6H6 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(85500,'cm^3/(mol*s)'), n=2.19, Ea=(38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(85500,'cm^3/(mol*s)'), n=2.19, Ea=(38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + CH2O <=> C6H6 + HCO""", ) @@ -5687,7 +5687,7 @@ index = 707, label = "C6H4O2 <=> C5H4O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(59000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(59000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H4O2 <=> C5H4O + CO""", ) @@ -5695,7017 +5695,7009 @@ index = 708, label = "C6H4O2 + H <=> CO + C5H5O(1,3)", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H4O2 + H <=> CO + C5H5O(1,3)""", ) -# entry( -# index = 709, -# label = "C6H4O2 + O <=> CO + CO + C2H2 + CH2CO", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is C6H4O2 + O <=> CO + CO + C2H2 + CH2CO""", -# ) - entry( - index = 710, + index = 709, label = "C6H5O + H <=> C5H5 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H5 + HCO""", ) entry( - index = 711, + index = 710, label = "C6H5O + H <=> C5H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H6 + CO""", ) entry( - index = 712, + index = 711, label = "C6H5O <=> CO + C5H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.76e+54,'s^-1'), n=-12.06, Ea=(72800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.76e+54,'s^-1'), n=-12.06, Ea=(72800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5O <=> CO + C5H5""", ) entry( - index = 713, + index = 712, label = "C6H5O + O <=> C6H4O2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=0.47, Ea=(795,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=0.47, Ea=(795,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5O + O <=> C6H4O2 + H""", ) entry( - index = 714, + index = 713, label = "C6H5OH <=> C5H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(60808,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(60808,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5OH <=> C5H6 + CO""", ) entry( - index = 715, + index = 714, label = "C6H5OH + OH <=> C6H5O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.95e+06,'cm^3/(mol*s)'), n=2, Ea=(-1312,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.95e+06,'cm^3/(mol*s)'), n=2, Ea=(-1312,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5OH + OH <=> C6H5O + H2O""", ) entry( - index = 716, + index = 715, label = "C6H5OH + H <=> C6H5O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12398,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12398,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5OH + H <=> C6H5O + H2""", ) entry( - index = 717, + index = 716, label = "C6H5OH + O <=> C6H5O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.81e+13,'cm^3/(mol*s)'), n=0, Ea=(7352,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.81e+13,'cm^3/(mol*s)'), n=0, Ea=(7352,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5OH + O <=> C6H5O + OH""", ) entry( - index = 718, + index = 717, label = "C6H5OH + C2H3 <=> C6H5O + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5OH + C2H3 <=> C6H5O + C2H4""", ) entry( - index = 719, + index = 718, label = "C6H5OH + nC4H5 <=> C6H5O + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5OH + nC4H5 <=> C6H5O + C4H6""", ) entry( - index = 720, + index = 719, label = "C6H5OH + C6H5 <=> C6H5O + C6H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.91e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.91e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5OH + C6H5 <=> C6H5O + C6H6""", ) entry( - index = 721, + index = 720, label = "C5H6 + H <=> C2H2 + aC3H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.74e+36,'cm^3/(mol*s)'), n=-6.18, Ea=(32890,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.74e+36,'cm^3/(mol*s)'), n=-6.18, Ea=(32890,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + H <=> C2H2 + aC3H5""", ) entry( - index = 722, + index = 721, label = "C5H6 + H <=> lC5H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.27e+126,'cm^3/(mol*s)'), n=-32.3, Ea=(82348,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.27e+126,'cm^3/(mol*s)'), n=-32.3, Ea=(82348,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + H <=> lC5H7""", ) entry( - index = 723, + index = 722, label = "C5H6 + H <=> C5H5 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.03e+08,'cm^3/(mol*s)'), n=1.71, Ea=(5590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.03e+08,'cm^3/(mol*s)'), n=1.71, Ea=(5590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + H <=> C5H5 + H2""", ) entry( - index = 724, + index = 723, label = "C5H6 + O <=> C5H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(47700,'cm^3/(mol*s)'), n=2.71, Ea=(1106,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47700,'cm^3/(mol*s)'), n=2.71, Ea=(1106,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + O <=> C5H5 + OH""", ) entry( - index = 725, + index = 724, label = "C5H6 + O <=> C5H5O(1,3) + H", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8.91e+12,'cm^3/(mol*s)'), n=-0.15, Ea=(590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=-0.06, Ea=(200,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8.91e+12,'cm^3/(mol*s)'), n=-0.15, Ea=(590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=-0.06, Ea=(200,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + O <=> C5H5O(1,3) + H""", ) entry( - index = 726, + index = 725, label = "C5H6 + O <=> nC4H5 + CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.7e+51,'cm^3/(mol*s)'), n=-11.09, Ea=(33240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.7e+51,'cm^3/(mol*s)'), n=-11.09, Ea=(33240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + O <=> nC4H5 + CO + H""", ) entry( - index = 727, + index = 726, label = "C5H6 + OH <=> C5H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + OH <=> C5H5 + H2O""", ) entry( - index = 728, + index = 727, label = "C5H6 + HO2 <=> C5H5 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(11000,'cm^3/(mol*s)'), n=2.6, Ea=(12900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(11000,'cm^3/(mol*s)'), n=2.6, Ea=(12900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + HO2 <=> C5H5 + H2O2""", ) entry( - index = 729, + index = 728, label = "C5H6 + O2 <=> C5H5 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + O2 <=> C5H5 + HO2""", ) entry( - index = 730, + index = 729, label = "C5H6 + HCO <=> C5H5 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+08,'cm^3/(mol*s)'), n=1.9, Ea=(16000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.08e+08,'cm^3/(mol*s)'), n=1.9, Ea=(16000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + HCO <=> C5H5 + CH2O""", ) entry( - index = 731, + index = 730, label = "C5H6 + CH3 <=> C5H5 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.18,'cm^3/(mol*s)'), n=4, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.18,'cm^3/(mol*s)'), n=4, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + CH3 <=> C5H5 + CH4""", ) entry( - index = 732, + index = 731, label = "C5H5 + H <=> C5H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+80,'cm^6/(mol^2*s)'), n=-18.28, Ea=(12994,'cal/mol'), T0=(1,'K')), alpha=0.068, T3=(400.7,'K'), T1=(4135.8,'K'), T2=(5501.9,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+80,'cm^6/(mol^2*s)'), n=-18.28, Ea=(12994,'cal/mol'), T0=(1,'K')), alpha=0.068, T3=(400.7,'K'), T1=(4135.8,'K'), T2=(5501.9,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C5H5 + H <=> C5H6""", ) entry( - index = 733, + index = 732, label = "C5H5 + O2 <=> C5H5O(2,4) + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.78e+15,'cm^3/(mol*s)'), n=-0.73, Ea=(48740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.78e+15,'cm^3/(mol*s)'), n=-0.73, Ea=(48740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H5O(2,4) + O""", ) entry( - index = 734, + index = 733, label = "C5H5 + O <=> C5H5O(2,4)", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e-12,'cm^3/(mol*s)'), n=5.87, Ea=(-17310,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e-12,'cm^3/(mol*s)'), n=5.87, Ea=(-17310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + O <=> C5H5O(2,4)""", ) entry( - index = 735, + index = 734, label = "C5H5 + O <=> C5H4O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.81e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(20,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.81e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(20,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + O <=> C5H4O + H""", ) entry( - index = 736, + index = 735, label = "C5H5 + O <=> nC4H5 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=-0.17, Ea=(440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=-0.17, Ea=(440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + O <=> nC4H5 + CO""", ) entry( - index = 737, + index = 736, label = "C5H5 + OH <=> C5H4OH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.51e+57,'cm^3/(mol*s)'), n=-12.18, Ea=(48350,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.51e+57,'cm^3/(mol*s)'), n=-12.18, Ea=(48350,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H4OH + H""", ) entry( - index = 738, + index = 737, label = "C5H5 + OH <=> C5H5O(2,4) + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36e+51,'cm^3/(mol*s)'), n=-10.46, Ea=(57100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.36e+51,'cm^3/(mol*s)'), n=-10.46, Ea=(57100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5O(2,4) + H""", ) entry( - index = 739, + index = 738, label = "C5H5 + HO2 <=> C5H5O(2,4) + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.27e+29,'cm^3/(mol*s)'), n=-4.69, Ea=(11650,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.27e+29,'cm^3/(mol*s)'), n=-4.69, Ea=(11650,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + HO2 <=> C5H5O(2,4) + OH""", ) entry( - index = 740, + index = 739, label = "C5H5 + OH <=> C5H5OH", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.49e+14,'cm^3/(mol*s)'), n=-0.85, Ea=(-2730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+43,'cm^3/(mol*s)'), n=-8.76, Ea=(18730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+59,'cm^3/(mol*s)'), n=-13.08, Ea=(33450,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.49e+14,'cm^3/(mol*s)'), n=-0.85, Ea=(-2730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+43,'cm^3/(mol*s)'), n=-8.76, Ea=(18730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+59,'cm^3/(mol*s)'), n=-13.08, Ea=(33450,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5OH""", ) entry( - index = 741, + index = 740, label = "C5H5 + O2 <=> C5H4O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0.08, Ea=(18000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0.08, Ea=(18000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H4O + OH""", ) entry( - index = 742, + index = 741, label = "C5H5OH + H <=> C5H5O(2,4) + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(15400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(15400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5OH + H <=> C5H5O(2,4) + H2""", ) entry( - index = 743, + index = 742, label = "C5H5OH + H <=> C5H4OH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(1492,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(1492,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5OH + H <=> C5H4OH + H2""", ) entry( - index = 744, + index = 743, label = "C5H5OH + OH <=> C5H5O(2,4) + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5OH + OH <=> C5H5O(2,4) + H2O""", ) entry( - index = 745, + index = 744, label = "C5H5OH + OH <=> C5H4OH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5OH + OH <=> C5H4OH + H2O""", ) entry( - index = 746, + index = 745, label = "C5H5O(2,4) + H <=> C5H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5O(2,4) + H <=> C5H5OH""", ) entry( - index = 747, + index = 746, label = "C5H5O(2,4) <=> C5H4O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5O(2,4) <=> C5H4O + H""", ) entry( - index = 748, + index = 747, label = "C5H5O(2,4) + O2 <=> C5H4O + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5O(2,4) + O2 <=> C5H4O + HO2""", ) entry( - index = 749, + index = 748, label = "C5H4O + H <=> C5H5O(1,3)", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H4O + H <=> C5H5O(1,3)""", ) entry( - index = 750, + index = 749, label = "C5H5O(1,3) <=> c-C4H5 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(36000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(36000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5O(1,3) <=> c-C4H5 + CO""", ) entry( - index = 751, + index = 750, label = "C5H5O(1,3) + O2 <=> C5H4O + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5O(1,3) + O2 <=> C5H4O + HO2""", ) entry( - index = 752, + index = 751, label = "C5H4OH <=> C5H4O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1e+13,'s^-1'), n=0, Ea=(48000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1e+13,'s^-1'), n=0, Ea=(48000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H4OH <=> C5H4O + H""", ) entry( - index = 753, + index = 752, label = "C5H4O <=> C2H2 + C2H2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+41,'s^-1'), n=-7.87, Ea=(98700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.2e+41,'s^-1'), n=-7.87, Ea=(98700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H4O <=> C2H2 + C2H2 + CO""", ) entry( - index = 754, + index = 753, label = "C5H4O + H <=> CO + c-C4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H4O + H <=> CO + c-C4H5""", ) entry( - index = 755, + index = 754, label = "C5H4O + O <=> CO + HCO + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-858,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-858,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H4O + O <=> CO + HCO + C3H3""", ) entry( - index = 756, + index = 755, label = "c-C4H5 + H <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C4H6""", ) entry( - index = 757, + index = 756, label = "c-C4H5 + H <=> C2H4 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C2H4 + C2H2""", ) entry( - index = 758, + index = 757, label = "c-C4H5 + O <=> CH2CHO + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is c-C4H5 + O <=> CH2CHO + C2H2""", ) entry( - index = 759, + index = 758, label = "c-C4H5 + O2 <=> CH2CHO + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is c-C4H5 + O2 <=> CH2CHO + CH2CO""", ) entry( - index = 760, + index = 759, label = "c-C4H5 <=> C4H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'s^-1'), n=0, Ea=(52000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'s^-1'), n=0, Ea=(52000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is c-C4H5 <=> C4H4 + H""", ) entry( - index = 761, + index = 760, label = "c-C4H5 <=> C2H3 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is c-C4H5 <=> C2H3 + C2H2""", ) entry( - index = 762, + index = 761, label = "aC3H5 + C2H3 <=> lC5H7 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + C2H3 <=> lC5H7 + H""", ) entry( - index = 763, + index = 762, label = "lC5H7 + O <=> C2H3CHO + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is lC5H7 + O <=> C2H3CHO + C2H3""", ) entry( - index = 764, + index = 763, label = "lC5H7 + OH <=> C2H3CHO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is lC5H7 + OH <=> C2H3CHO + C2H4""", ) entry( - index = 765, + index = 764, label = "C2H5OH <=> CH3 + CH2OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(82000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(82000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H5OH <=> CH3 + CH2OH""", ) entry( - index = 766, + index = 765, label = "C2H5OH <=> C2H4 + H2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H5OH <=> C2H4 + H2O""", ) entry( - index = 767, + index = 766, label = "C2H5OH + OH <=> C2H4OH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0.39, Ea=(716.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0.39, Ea=(716.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + OH <=> C2H4OH + H2O""", ) entry( - index = 768, + index = 767, label = "C2H5OH + OH <=> CH3CHOH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.09e+10,'cm^3/(mol*s)'), n=0.49, Ea=(-379.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.09e+10,'cm^3/(mol*s)'), n=0.49, Ea=(-379.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + OH <=> CH3CHOH + H2O""", ) entry( - index = 769, + index = 768, label = "C2H5OH + OH <=> CH3CH2O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.05e+10,'cm^3/(mol*s)'), n=0.79, Ea=(716.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.05e+10,'cm^3/(mol*s)'), n=0.79, Ea=(716.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + OH <=> CH3CH2O + H2O""", ) entry( - index = 770, + index = 769, label = "C2H5OH + H <=> C2H4OH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(5098,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(5098,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + H <=> C2H4OH + H2""", ) entry( - index = 771, + index = 770, label = "C2H5OH + H <=> CH3CHOH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.58e+07,'cm^3/(mol*s)'), n=1.65, Ea=(2827,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.58e+07,'cm^3/(mol*s)'), n=1.65, Ea=(2827,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + H <=> CH3CHOH + H2""", ) entry( - index = 772, + index = 771, label = "C2H5OH + H <=> CH3CH2O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(3038,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(3038,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + H <=> CH3CH2O + H2""", ) entry( - index = 773, + index = 772, label = "C2H5OH + O <=> C2H4OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.41e+07,'cm^3/(mol*s)'), n=1.7, Ea=(5459,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.41e+07,'cm^3/(mol*s)'), n=1.7, Ea=(5459,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + O <=> C2H4OH + OH""", ) entry( - index = 774, + index = 773, label = "C2H5OH + O <=> CH3CHOH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=1.85, Ea=(1824,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=1.85, Ea=(1824,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + O <=> CH3CHOH + OH""", ) entry( - index = 775, + index = 774, label = "C2H5OH + O <=> CH3CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=2, Ea=(4448,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=2, Ea=(4448,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + O <=> CH3CH2O + OH""", ) entry( - index = 776, + index = 775, label = "C2H5OH + CH3 <=> C2H4OH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(219,'cm^3/(mol*s)'), n=3.18, Ea=(9622,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(219,'cm^3/(mol*s)'), n=3.18, Ea=(9622,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> C2H4OH + CH4""", ) entry( - index = 777, + index = 776, label = "C2H5OH + CH3 <=> CH3CHOH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(728,'cm^3/(mol*s)'), n=2.99, Ea=(7948,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(728,'cm^3/(mol*s)'), n=2.99, Ea=(7948,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> CH3CHOH + CH4""", ) entry( - index = 778, + index = 777, label = "C2H5OH + CH3 <=> CH3CH2O + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(145,'cm^3/(mol*s)'), n=2.99, Ea=(7649,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(145,'cm^3/(mol*s)'), n=2.99, Ea=(7649,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> CH3CH2O + CH4""", ) entry( - index = 779, + index = 778, label = "C2H5OH + HO2 <=> CH3CHOH + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> CH3CHOH + H2O2""", ) entry( - index = 780, + index = 779, label = "C2H5OH + HO2 <=> C2H4OH + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(24300,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(24300,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> C2H4OH + H2O2""", ) entry( - index = 781, + index = 780, label = "C2H5OH + HO2 <=> CH3CH2O + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> CH3CH2O + H2O2""", ) entry( - index = 782, + index = 781, label = "CH3CH2O <=> CH3CHO + H", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+34,'cm^3/(mol*s)'), n=-5.89, Ea=(25274,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+34,'cm^3/(mol*s)'), n=-5.89, Ea=(25274,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3CHO + H""", ) entry( - index = 783, + index = 782, label = "CH3CH2O <=> CH3 + CH2O", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.35e+37,'cm^3/(mol*s)'), n=-6.96, Ea=(23800,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.35e+37,'cm^3/(mol*s)'), n=-6.96, Ea=(23800,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3 + CH2O""", ) entry( - index = 784, + index = 783, label = "CH3CH2O + O2 <=> CH3CHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CH2O + O2 <=> CH3CHO + HO2""", ) entry( - index = 785, + index = 784, label = "CH3CH2O + CO <=> C2H5 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(468,'cm^3/(mol*s)'), n=3.16, Ea=(5380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(468,'cm^3/(mol*s)'), n=3.16, Ea=(5380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CH2O + CO <=> C2H5 + CO2""", ) entry( - index = 786, + index = 785, label = "CH3CH2O + H <=> CH3 + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CH2O + H <=> CH3 + CH2OH""", ) entry( - index = 787, + index = 786, label = "CH3CH2O + H <=> C2H4 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CH2O + H <=> C2H4 + H2O""", ) entry( - index = 788, + index = 787, label = "CH3CH2O + OH <=> CH3CHO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CH2O + OH <=> CH3CHO + H2O""", ) entry( - index = 789, + index = 788, label = "CH3CHOH + O2 <=> CH3CHO + HO2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.43e+14,'cm^3/(mol*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.43e+14,'cm^3/(mol*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOH + O2 <=> CH3CHO + HO2""", ) entry( - index = 790, + index = 789, label = "CH3CHOH + O <=> CH3CHO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOH + O <=> CH3CHO + OH""", ) entry( - index = 791, + index = 790, label = "CH3CHOH + H <=> C2H4 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOH + H <=> C2H4 + H2O""", ) entry( - index = 792, + index = 791, label = "CH3CHOH + H <=> CH3 + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOH + H <=> CH3 + CH2OH""", ) entry( - index = 793, + index = 792, label = "CH3CHOH + HO2 <=> CH3CHO + OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOH + HO2 <=> CH3CHO + OH + OH""", ) entry( - index = 794, + index = 793, label = "CH3CHOH + OH <=> CH3CHO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOH + OH <=> CH3CHO + H2O""", ) entry( - index = 795, + index = 794, label = "CH3CHOH <=> CH3CHO + H", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOH <=> CH3CHO + H""", ) entry( - index = 796, + index = 795, label = "C2H4OH + O2 <=> HOC2H4O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4OH + O2 <=> HOC2H4O2""", ) entry( - index = 797, + index = 796, label = "HOC2H4O2 <=> CH2O + CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'s^-1'), n=0, Ea=(24500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'s^-1'), n=0, Ea=(24500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOC2H4O2 <=> CH2O + CH2O + OH""", ) entry( - index = 798, + index = 797, label = "C2H4 + OH <=> C2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(-2385,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(-2385,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + OH <=> C2H4OH""", ) entry( - index = 799, + index = 798, label = "C2H5 + HO2 <=> CH3CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3CH2O + OH""", ) entry( - index = 800, + index = 799, label = "CF3-CHF <=> CHF:CF2 + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF <=> CHF:CF2 + F""", ) entry( - index = 801, + index = 800, label = "CH2F + H <=> CH2* + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + H <=> CH2* + HF""", ) entry( - index = 802, + index = 801, label = "CH2F + H <=> CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + H <=> CHF + H2""", ) entry( - index = 803, + index = 802, label = "CHF3 + H <=> CF3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + H <=> CF3 + H2""", ) entry( - index = 804, + index = 803, label = "CHF3 + H <=> CH2F2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + H <=> CH2F2 + F""", ) entry( - index = 805, + index = 804, label = "CHF + H <=> CH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H <=> CH + HF""", ) entry( - index = 806, + index = 805, label = "CHF + H <=> CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H <=> CF + H2""", ) entry( - index = 807, + index = 806, label = "CH + HF <=> CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + HF <=> CF + H2""", ) entry( - index = 808, + index = 807, label = "CO + F <=> CF:O", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 18.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 18.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + F <=> CF:O""", ) entry( - index = 809, + index = 808, label = "CF:O + H <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + H <=> CO + HF""", ) entry( - index = 810, + index = 809, label = "CH2F + O <=> CHF:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + O <=> CHF:O + H""", ) entry( - index = 811, + index = 810, label = "CHF2 + O <=> CF2:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + O <=> CF2:O + H""", ) entry( - index = 812, + index = 811, label = "CF3 + O <=> CF2:O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + O <=> CF2:O + F""", ) entry( - index = 813, + index = 812, label = "CH2F + OH <=> CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + OH <=> CH2O + HF""", ) entry( - index = 814, + index = 813, label = "CHF2 + OH <=> CHF:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + OH <=> CHF:O + HF""", ) entry( - index = 815, + index = 814, label = "CF3 + OH <=> CF2:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + OH <=> CF2:O + HF""", ) entry( - index = 816, + index = 815, label = "CH2F + CF2 <=> CHF:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CHF:CF2 + H""", ) entry( - index = 817, + index = 816, label = "CF:O + CHF2 <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CHF2 <=> CF2CO + HF""", ) entry( - index = 818, + index = 817, label = "CF2CO + H <=> CHF2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CO + H <=> CHF2 + CO""", ) entry( - index = 819, + index = 818, label = "HF <=> H + F", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.12e+13,'cm^3/(mol*s)'), n=0, Ea=(99320,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.12e+13,'cm^3/(mol*s)'), n=0, Ea=(99320,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HF <=> H + F""", ) entry( - index = 820, + index = 819, label = "H2 + F <=> H + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + F <=> H + HF""", ) entry( - index = 821, + index = 820, label = "OH + F <=> O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + F <=> O + HF""", ) entry( - index = 822, + index = 821, label = "HO2 + F <=> O2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + F <=> O2 + HF""", ) entry( - index = 823, + index = 822, label = "H2O + F <=> OH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O + F <=> OH + HF""", ) entry( - index = 824, + index = 823, label = "H2O2 + F <=> HO2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + F <=> HO2 + HF""", ) entry( - index = 825, + index = 824, label = "CH3F <=> CH2* + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F <=> CH2* + HF""", ) entry( - index = 826, + index = 825, label = "CHF + H2 <=> CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.25e+17,'cm^3/(mol*s)'), n=-2.85, Ea=(13000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.25e+17,'cm^3/(mol*s)'), n=-2.85, Ea=(13000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H2 <=> CH3F""", ) entry( - index = 827, + index = 826, label = "CH2F + H <=> CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + H <=> CH3F""", ) entry( - index = 828, + index = 827, label = "CHF + HF <=> CH2F2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + HF <=> CH2F2""", ) entry( - index = 829, + index = 828, label = "CF2 + H2 <=> CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=-0.71, Ea=(40900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=-0.71, Ea=(40900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + H2 <=> CH2F2""", ) entry( - index = 830, + index = 829, label = "CHF2 + H <=> CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + H <=> CH2F2""", ) entry( - index = 831, + index = 830, label = "CHF3 <=> CF2 + HF", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.41e+30,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.41e+30,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 <=> CF2 + HF""", ) entry( - index = 832, + index = 831, label = "CF4 <=> CF3 + F", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 <=> CF3 + F""", ) entry( - index = 833, + index = 832, label = "CH2* + HF <=> CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + HF <=> CHF + H2""", ) entry( - index = 834, + index = 833, label = "CH3 + F <=> CH2* + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + F <=> CH2* + HF""", ) entry( - index = 835, + index = 834, label = "CH3 + F <=> CH2F + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + F <=> CH2F + H""", ) entry( - index = 836, + index = 835, label = "CHF + HF <=> CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.77e+06,'cm^3/(mol*s)'), n=1.35, Ea=(17900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.77e+06,'cm^3/(mol*s)'), n=1.35, Ea=(17900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + HF <=> CF2 + H2""", ) entry( - index = 837, + index = 836, label = "CHF2 + H <=> CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + H <=> CHF + HF""", ) entry( - index = 838, + index = 837, label = "CHF2 + H <=> CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + H <=> CF2 + H2""", ) entry( - index = 839, + index = 838, label = "CH2F + F <=> CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + F <=> CHF + HF""", ) entry( - index = 840, + index = 839, label = "CF3 + H <=> CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + H <=> CF2 + HF""", ) entry( - index = 841, + index = 840, label = "CHF2 + F <=> CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + F <=> CF2 + HF""", ) entry( - index = 842, + index = 841, label = "CH3F + H <=> CH2F + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3, Ea=(5300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3, Ea=(5300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + H <=> CH2F + H2""", ) entry( - index = 843, + index = 842, label = "CH2F2 + H <=> CHF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1650,'cm^3/(mol*s)'), n=3, Ea=(5600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1650,'cm^3/(mol*s)'), n=3, Ea=(5600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + H <=> CHF2 + H2""", ) entry( - index = 844, + index = 843, label = "CH3F + H <=> CH3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.75e+14,'cm^3/(mol*s)'), n=0, Ea=(31400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.75e+14,'cm^3/(mol*s)'), n=0, Ea=(31400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + H <=> CH3 + HF""", ) entry( - index = 845, + index = 844, label = "CH2F2 + H <=> CH2F + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+13,'cm^3/(mol*s)'), n=0, Ea=(34100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+13,'cm^3/(mol*s)'), n=0, Ea=(34100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + H <=> CH2F + HF""", ) entry( - index = 846, + index = 845, label = "CHF3 + H <=> CHF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + H <=> CHF2 + HF""", ) entry( - index = 847, + index = 846, label = "CF4 + H <=> CF3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + H <=> CF3 + HF""", ) entry( - index = 848, + index = 847, label = "CF4 + H <=> CHF3 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + H <=> CHF3 + F""", ) entry( - index = 849, + index = 848, label = "CH3F + O <=> CH2F + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+07,'cm^3/(mol*s)'), n=1.5, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+07,'cm^3/(mol*s)'), n=1.5, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + O <=> CH2F + OH""", ) entry( - index = 850, + index = 849, label = "CH2F2 + O <=> CHF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.25e+07,'cm^3/(mol*s)'), n=1.5, Ea=(6100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.25e+07,'cm^3/(mol*s)'), n=1.5, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + O <=> CHF2 + OH""", ) entry( - index = 851, + index = 850, label = "CHF3 + O <=> CF3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + O <=> CF3 + OH""", ) entry( - index = 852, + index = 851, label = "CH3F + OH <=> CH2F + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + OH <=> CH2F + H2O""", ) entry( - index = 853, + index = 852, label = "CH2F2 + OH <=> CHF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + OH <=> CHF2 + H2O""", ) entry( - index = 854, + index = 853, label = "CHF3 + OH <=> CF3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + OH <=> CF3 + H2O""", ) entry( - index = 855, + index = 854, label = "CH2F + H2O2 <=> CH3F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + H2O2 <=> CH3F + HO2""", ) entry( - index = 856, + index = 855, label = "CHF2 + H2O2 <=> CH2F2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + H2O2 <=> CH2F2 + HO2""", ) entry( - index = 857, + index = 856, label = "CF3 + H2O2 <=> CHF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + H2O2 <=> CHF3 + HO2""", ) entry( - index = 858, + index = 857, label = "CH3F + CH3 <=> CH2F + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CH3 <=> CH2F + CH4""", ) entry( - index = 859, + index = 858, label = "CH2F2 + CH3 <=> CHF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CH3 <=> CHF2 + CH4""", ) entry( - index = 860, + index = 859, label = "CF3 + CH4 <=> CHF3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CH4 <=> CHF3 + CH3""", ) entry( - index = 861, + index = 860, label = "CH3F + C2H3 <=> CH2F + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + C2H3 <=> CH2F + C2H4""", ) entry( - index = 862, + index = 861, label = "CH2F2 + C2H3 <=> CHF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + C2H3 <=> CHF2 + C2H4""", ) entry( - index = 863, + index = 862, label = "CF3 + C2H4 <=> CHF3 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + C2H4 <=> CHF3 + C2H3""", ) entry( - index = 864, + index = 863, label = "CH3F + CF3 <=> CH2F + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CF3 <=> CH2F + CHF3""", ) entry( - index = 865, + index = 864, label = "CH2F2 + CH2F <=> CHF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CH2F <=> CHF2 + CH3F""", ) entry( - index = 866, + index = 865, label = "CH2F2 + CF3 <=> CHF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CF3 <=> CHF2 + CHF3""", ) entry( - index = 867, + index = 866, label = "CH3OH + CH2F <=> CH3O + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH3O + CH3F""", ) entry( - index = 868, + index = 867, label = "CH3OH + CHF2 <=> CH3O + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH3O + CH2F2""", ) entry( - index = 869, + index = 868, label = "CH3OH + CF3 <=> CH3O + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH3O + CHF3""", ) entry( - index = 870, + index = 869, label = "CH3OH + CH2F <=> CH2OH + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH2OH + CH3F""", ) entry( - index = 871, + index = 870, label = "CH3OH + CHF2 <=> CH2OH + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH2OH + CH2F2""", ) entry( - index = 872, + index = 871, label = "CH3OH + CF3 <=> CH2OH + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH2OH + CHF3""", ) entry( - index = 873, + index = 872, label = "CH2O + CH2F <=> HCO + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CH2F <=> HCO + CH3F""", ) entry( - index = 874, + index = 873, label = "CH2O + CHF2 <=> HCO + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CHF2 <=> HCO + CH2F2""", ) entry( - index = 875, + index = 874, label = "CH2O + CF3 <=> HCO + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CF3 <=> HCO + CHF3""", ) entry( - index = 876, + index = 875, label = "HCO + CH2F <=> CO + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH2F <=> CO + CH3F""", ) entry( - index = 877, + index = 876, label = "HCO + CHF2 <=> CO + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CO + CH2F2""", ) entry( - index = 878, + index = 877, label = "HCO + CF3 <=> CO + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CF3 <=> CO + CHF3""", ) entry( - index = 879, + index = 878, label = "HCO + CH2F <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH2F <=> CH2CO + HF""", ) entry( - index = 880, + index = 879, label = "HCO + CHF2 <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CHFCO + HF""", ) entry( - index = 881, + index = 880, label = "HCO + CF3 <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CF3 <=> CF2CO + HF""", ) entry( - index = 882, + index = 881, label = "CH2F + O2 => CHF:O + O + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(28500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(28500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + O2 => CHF:O + O + H""", ) entry( - index = 883, + index = 882, label = "CHF2 + O2 => CF2:O + O + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(16500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(16500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + O2 => CF2:O + O + H""", ) entry( - index = 884, + index = 883, label = "CF3 + O2 <=> CF3O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + O2 <=> CF3O + O""", ) entry( - index = 885, + index = 884, label = "CH2F + HO2 => CHF:O + OH + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + HO2 => CHF:O + OH + H""", ) entry( - index = 886, + index = 885, label = "CHF2 + HO2 => CF2:O + OH + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + HO2 => CF2:O + OH + H""", ) entry( - index = 887, + index = 886, label = "CF3 + HO2 <=> CF3O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", ) entry( - index = 888, + index = 887, label = "CH2F + HO2 <=> CH3F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + HO2 <=> CH3F + O2""", ) entry( - index = 889, + index = 888, label = "CHF2 + HO2 <=> CH2F2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + HO2 <=> CH2F2 + O2""", ) entry( - index = 890, + index = 889, label = "CF3 + HO2 <=> CHF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CHF3 + O2""", ) entry( - index = 891, + index = 890, label = "CF3O <=> CF2:O + F", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O <=> CF2:O + F""", ) entry( - index = 892, + index = 891, label = "CF3O + H <=> CF2:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + H <=> CF2:O + HF""", ) entry( - index = 893, + index = 892, label = "CF3O + H2 => CF2:O + HF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + H2 => CF2:O + HF + H""", ) entry( - index = 894, + index = 893, label = "CF3O + H2O => CF2:O + HF + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + H2O => CF2:O + HF + OH""", ) entry( - index = 895, + index = 894, label = "CF3O + CH4 => CF2:O + HF + CH3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + CH4 => CF2:O + HF + CH3""", ) entry( - index = 896, + index = 895, label = "CF3O + C2H6 => CF2:O + HF + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + C2H6 => CF2:O + HF + C2H5""", ) entry( - index = 897, + index = 896, label = "CF3O + C2H4 => CF2:O + HF + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + C2H4 => CF2:O + HF + C2H3""", ) entry( - index = 898, + index = 897, label = "CF3O + C2H2 => CF2:O + CH2:CF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + C2H2 => CF2:O + CH2:CF""", ) entry( - index = 899, + index = 898, label = "CF3O + CH2O => CF2:O + HF + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + CH2O => CF2:O + HF + HCO""", ) entry( - index = 900, + index = 899, label = "CF3O + HCO => CF2:O + HF + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + HCO => CF2:O + HF + CO""", ) entry( - index = 901, + index = 900, label = "CHF + O2 <=> CHF:O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(16500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(16500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + O2 <=> CHF:O + O""", ) entry( - index = 902, + index = 901, label = "CF2 + O2 <=> CF2:O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + O2 <=> CF2:O + O""", ) entry( - index = 903, + index = 902, label = "CHF + O <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + O <=> CO + HF""", ) entry( - index = 904, + index = 903, label = "CF2 + O <=> CF:O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + O <=> CF:O + F""", ) entry( - index = 905, + index = 904, label = "CHF + OH <=> CHF:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + OH <=> CHF:O + H""", ) entry( - index = 906, + index = 905, label = "CF2 + OH <=> CF2:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + OH <=> CF2:O + H""", ) entry( - index = 907, + index = 906, label = "CHF + OH <=> HCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + OH <=> HCO + HF""", ) entry( - index = 908, + index = 907, label = "CF2 + OH <=> CF:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + OH <=> CF:O + HF""", ) entry( - index = 909, + index = 908, label = "CHF + HO2 <=> CHF:O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + HO2 <=> CHF:O + OH""", ) entry( - index = 910, + index = 909, label = "CF2 + HO2 <=> CF2:O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CF2:O + OH""", ) entry( - index = 911, + index = 910, label = "CHF + HO2 <=> CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + HO2 <=> CH2F + O2""", ) entry( - index = 912, + index = 911, label = "CF2 + HO2 <=> CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CHF2 + O2""", ) entry( - index = 913, + index = 912, label = "CHF + H2O <=> CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H2O <=> CH2O + HF""", ) entry( - index = 914, + index = 913, label = "CF2 + H2O <=> CHF:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + H2O <=> CHF:O + HF""", ) entry( - index = 915, + index = 914, label = "CF2 <=> CF + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 <=> CF + F""", ) entry( - index = 916, + index = 915, label = "CF2 + H <=> CF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + H <=> CF + HF""", ) entry( - index = 917, + index = 916, label = "CH2O + CHF <=> HCO + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CHF <=> HCO + CH2F""", ) entry( - index = 918, + index = 917, label = "CH2O + CHF <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CHF <=> CH2CO + HF""", ) entry( - index = 919, + index = 918, label = "CH2O + CF2 <=> HCO + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CF2 <=> HCO + CHF2""", ) entry( - index = 920, + index = 919, label = "CH2O + CF2 <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CF2 <=> CHFCO + HF""", ) entry( - index = 921, + index = 920, label = "HCO + CHF <=> CO + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CHF <=> CO + CH2F""", ) entry( - index = 922, + index = 921, label = "HCO + CF2 <=> CO + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CF2 <=> CO + CHF2""", ) entry( - index = 923, + index = 922, label = "CF + O2 <=> CF:O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + O2 <=> CF:O + O""", ) entry( - index = 924, + index = 923, label = "CF + H2O <=> CHF:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + H2O <=> CHF:O + H""", ) entry( - index = 925, + index = 924, label = "CF + H <=> C + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + H <=> C + HF""", ) entry( - index = 926, + index = 925, label = "CF + O <=> CO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + O <=> CO + F""", ) entry( - index = 927, + index = 926, label = "CF + OH <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + OH <=> CO + HF""", ) entry( - index = 928, + index = 927, label = "CF + HO2 => CF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + HO2 => CF:O + OH""", ) entry( - index = 929, + index = 928, label = "CF + CH3 => CH2:CF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CH3 => CH2:CF + H""", ) entry( - index = 930, + index = 929, label = "CF + C2H3 => C2HF + CH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + C2H3 => C2HF + CH2""", ) entry( - index = 931, + index = 930, label = "CF + CH2 => C2HF + H", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CH2 => C2HF + H""", ) entry( - index = 932, + index = 931, label = "CF + CH4 => CH2:CHF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CH4 => CH2:CHF + H""", ) entry( - index = 933, + index = 932, label = "CF + C2H4 => C2H2 + CH2F", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + C2H4 => C2H2 + CH2F""", ) entry( - index = 934, + index = 933, label = "CF + CH2O => CHF + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CH2O => CHF + HCO""", ) entry( - index = 935, + index = 934, label = "CF + HCO => CHF + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + HCO => CHF + CO""", ) entry( - index = 936, + index = 935, label = "CHF:O <=> CO + HF", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O <=> CO + HF""", ) entry( - index = 937, + index = 936, label = "CF:O + F <=> CF2:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + F <=> CF2:O""", ) entry( - index = 938, + index = 937, label = "CHF:O + H <=> CF:O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + H <=> CF:O + H2""", ) entry( - index = 939, + index = 938, label = "CF2:O + H <=> CF:O + HF", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:O + H <=> CF:O + HF""", ) entry( - index = 940, + index = 939, label = "CF2:O + H2O => CO2 + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:O + H2O => CO2 + HF + HF""", ) entry( - index = 941, + index = 940, label = "CHF:O + O <=> CF:O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + O <=> CF:O + OH""", ) entry( - index = 942, + index = 941, label = "CHF:O + OH <=> CF:O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.72e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.72e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + OH <=> CF:O + H2O""", ) entry( - index = 943, + index = 942, label = "CF2:O + OH => CO2 + F + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:O + OH => CO2 + F + HF""", ) entry( - index = 944, + index = 943, label = "CF:O + H2O2 <=> CHF:O + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + H2O2 <=> CHF:O + HO2""", ) entry( - index = 945, + index = 944, label = "CHF:O + CH3 <=> CF:O + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + CH3 <=> CF:O + CH4""", ) entry( - index = 946, + index = 945, label = "CHF:O + CH2F <=> CF:O + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + CH2F <=> CF:O + CH3F""", ) entry( - index = 947, + index = 946, label = "CHF:O + CHF2 <=> CF:O + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + CHF2 <=> CF:O + CH2F2""", ) entry( - index = 948, + index = 947, label = "CHF:O + CF3 <=> CF:O + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + CF3 <=> CF:O + CHF3""", ) entry( - index = 949, + index = 948, label = "CHF:O + C2H3 <=> CF:O + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + C2H3 <=> CF:O + C2H4""", ) entry( - index = 950, + index = 949, label = "CF:O + O <=> CO2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + O <=> CO2 + F""", ) entry( - index = 951, + index = 950, label = "CF:O + OH <=> CO2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + OH <=> CO2 + HF""", ) entry( - index = 952, + index = 951, label = "CF:O + HO2 => CO2 + F + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + HO2 => CO2 + F + OH""", ) entry( - index = 953, + index = 952, label = "CF:O + CH3 <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CH3 <=> CH2CO + HF""", ) entry( - index = 954, + index = 953, label = "CF:O + CH2F <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CH2F <=> CHFCO + HF""", ) entry( - index = 955, + index = 954, label = "CF:O + CF:O <=> CO + CF2:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CF:O <=> CO + CF2:O""", ) entry( - index = 956, + index = 955, label = "CH3-CH2F <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F <=> C2H4 + HF""", ) entry( - index = 957, + index = 956, label = "CH3-CHF2 <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 <=> CH2:CHF + HF""", ) entry( - index = 958, + index = 957, label = "CH3-CF3 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 <=> CH2:CF2 + HF""", ) entry( - index = 959, + index = 958, label = "CH2F-CH2F <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F <=> CH2:CHF + HF""", ) entry( - index = 960, + index = 959, label = "CH2F-CHF2 <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CHF:CHF[Z] + HF""", ) entry( - index = 961, + index = 960, label = "CH2F-CHF2 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CH2:CF2 + HF""", ) entry( - index = 962, + index = 961, label = "CH2F-CF3 <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 <=> CHF:CF2 + HF""", ) entry( - index = 963, + index = 962, label = "CHF2-CHF2 <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 <=> CHF:CF2 + HF""", ) entry( - index = 964, + index = 963, label = "CHF2-CF3 <=> CF2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 <=> CF2:CF2 + HF""", ) entry( - index = 965, + index = 964, label = "CH2F-CH2 + H <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.44e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(1730,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.44e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(1730,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> C2H4 + HF""", ) entry( - index = 966, + index = 965, label = "CH3-CHF + H <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + H <=> C2H4 + HF""", ) entry( - index = 967, + index = 966, label = "CH2F-CHF + H <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.06e+23,'cm^3/(mol*s)'), n=-3.23, Ea=(2280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.06e+23,'cm^3/(mol*s)'), n=-3.23, Ea=(2280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2:CHF + HF""", ) entry( - index = 968, + index = 967, label = "CHF2-CH2 + H <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH2:CHF + HF""", ) entry( - index = 969, + index = 968, label = "CH3-CF2 + H <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH2:CHF + HF""", ) entry( - index = 970, + index = 969, label = "CHF2-CHF + H <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.86e+20,'cm^3/(mol*s)'), n=-2.29, Ea=(1750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.86e+20,'cm^3/(mol*s)'), n=-2.29, Ea=(1750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CHF:CHF[Z] + HF""", ) entry( - index = 971, + index = 970, label = "CHF2-CHF + H <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2:CF2 + HF""", ) entry( - index = 972, + index = 971, label = "CH2F-CF2 + H <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF:CHF[Z] + HF""", ) entry( - index = 973, + index = 972, label = "CH2F-CF2 + H <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2:CF2 + HF""", ) entry( - index = 974, + index = 973, label = "CF3-CH2 + H <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH2:CF2 + HF""", ) entry( - index = 975, + index = 974, label = "CF3-CHF + H <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CHF:CF2 + HF""", ) entry( - index = 976, + index = 975, label = "CHF2-CF2 + H <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF:CF2 + HF""", ) entry( - index = 977, + index = 976, label = "CF3-CF2 + H <=> CF2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CF2:CF2 + HF""", ) entry( - index = 978, + index = 977, label = "CH2F-CH2 + H <=> CH3 + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3 + CH2F""", ) entry( - index = 979, + index = 978, label = "CH3-CHF + H <=> CH3 + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3 + CH2F""", ) entry( - index = 980, + index = 979, label = "CH2F-CHF + H <=> CH2F + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F + CH2F""", ) entry( - index = 981, + index = 980, label = "CHF2-CH2 + H <=> CH3 + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", ) entry( - index = 982, + index = 981, label = "CH3-CF2 + H <=> CH3 + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", ) entry( - index = 983, + index = 982, label = "CHF2-CHF + H <=> CH2F + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F + CHF2""", ) entry( - index = 984, + index = 983, label = "CH2F-CF2 + H <=> CH2F + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F + CHF2""", ) entry( - index = 985, + index = 984, label = "CF3-CH2 + H <=> CH3 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3 + CF3""", ) entry( - index = 986, + index = 985, label = "CF3-CHF + H <=> CF3 + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", ) entry( - index = 987, + index = 986, label = "CHF2-CF2 + H <=> CHF2 + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2 + CHF2""", ) entry( - index = 988, + index = 987, label = "CF3-CF2 + H <=> CHF2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2 + CF3""", ) entry( - index = 989, + index = 988, label = "CH2F-CH2 + H <=> CH3-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CH2F""", ) entry( - index = 990, + index = 989, label = "CH3-CHF + H <=> CH3-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3-CH2F""", ) entry( - index = 991, + index = 990, label = "CH2F-CHF + H <=> CH2F-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F-CH2F""", ) entry( - index = 992, + index = 991, label = "CHF2-CH2 + H <=> CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CHF2""", ) entry( - index = 993, + index = 992, label = "CH3-CF2 + H <=> CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3-CHF2""", ) entry( - index = 994, + index = 993, label = "CHF2-CHF + H <=> CH2F-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F-CHF2""", ) entry( - index = 995, + index = 994, label = "CH2F-CF2 + H <=> CH2F-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F-CHF2""", ) entry( - index = 996, + index = 995, label = "CF3-CH2 + H <=> CH3-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3-CF3""", ) entry( - index = 997, + index = 996, label = "CHF2-CF2 + H <=> CHF2-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2-CHF2""", ) entry( - index = 998, + index = 997, label = "CF3-CF2 + H <=> CHF2-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2-CF3""", ) entry( - index = 999, + index = 998, label = "CH3 + CH2F <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2F <=> C2H4 + HF""", ) entry( - index = 1000, + index = 999, label = "CH2F + CH2F <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2:CHF + HF""", ) entry( - index = 1001, + index = 1000, label = "CH3 + CHF2 <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH2:CHF + HF""", ) entry( - index = 1002, + index = 1001, label = "CH2F + CHF2 <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CHF:CHF[Z] + HF""", ) entry( - index = 1003, + index = 1002, label = "CH2F + CHF2 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2:CF2 + HF""", ) entry( - index = 1004, + index = 1003, label = "CH3 + CF3 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH2:CF2 + HF""", ) entry( - index = 1005, + index = 1004, label = "CHF2 + CHF2 <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF:CF2 + HF""", ) entry( - index = 1006, + index = 1005, label = "CHF2 + CF3 <=> CF2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CF2:CF2 + HF""", ) entry( - index = 1007, + index = 1006, label = "CH3 + CH2F <=> CH3-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH3-CH2F""", ) entry( - index = 1008, + index = 1007, label = "CH2F + CH2F <=> CH2F-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2F-CH2F""", ) entry( - index = 1009, + index = 1008, label = "CH3 + CHF2 <=> CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH3-CHF2""", ) entry( - index = 1010, + index = 1009, label = "CH2F + CHF2 <=> CH2F-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2F-CHF2""", ) entry( - index = 1011, + index = 1010, label = "CH3 + CF3 <=> CH3-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH3-CF3""", ) entry( - index = 1012, + index = 1011, label = "CHF2 + CHF2 <=> CHF2-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF2-CHF2""", ) entry( - index = 1013, + index = 1012, label = "CHF2 + CF3 <=> CHF2-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CHF2-CF3""", ) entry( - index = 1014, + index = 1013, label = "CF3 + CF3 <=> CF3-CF3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", ) entry( - index = 1015, + index = 1014, label = "CH2F-CH2 + H <=> CH3-CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CHF + H""", ) entry( - index = 1016, + index = 1015, label = "CHF2-CH2 + H <=> CH3-CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", ) entry( - index = 1017, + index = 1016, label = "CH2F-CF2 + H <=> CHF2-CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF2-CHF + H""", ) entry( - index = 1018, + index = 1017, label = "CF3-CF3 + H <=> CF3-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF3 + H <=> CF3-CF2 + HF""", ) entry( - index = 1019, + index = 1018, label = "CH3F + CH2* <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CH2* <=> C2H4 + HF""", ) entry( - index = 1020, + index = 1019, label = "CH2F2 + CH2* <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CH2* <=> CH2:CHF + HF""", ) entry( - index = 1021, + index = 1020, label = "CHF3 + CH2* <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + CH2* <=> CH2:CF2 + HF""", ) entry( - index = 1022, + index = 1021, label = "CF4 + CH2* <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + CH2* <=> CHF:CF2 + HF""", ) entry( - index = 1023, + index = 1022, label = "CH4 + CHF <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CHF <=> C2H4 + HF""", ) entry( - index = 1024, + index = 1023, label = "CH3F + CHF <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CHF <=> CH2:CHF + HF""", ) entry( - index = 1025, + index = 1024, label = "CH2F2 + CHF <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CH2:CF2 + HF""", ) entry( - index = 1026, + index = 1025, label = "CH2F2 + CHF <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CHF:CHF[Z] + HF""", ) entry( - index = 1027, + index = 1026, label = "CHF3 + CHF <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + CHF <=> CHF:CF2 + HF""", ) entry( - index = 1028, + index = 1027, label = "CF4 + CHF <=> CF2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + CHF <=> CF2:CF2 + HF""", ) entry( - index = 1029, + index = 1028, label = "CH4 + CF2 <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CF2 <=> CH2:CHF + HF""", ) entry( - index = 1030, + index = 1029, label = "CH3F + CF2 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CH2:CF2 + HF""", ) entry( - index = 1031, + index = 1030, label = "CH3F + CF2 <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CHF:CHF[Z] + HF""", ) entry( - index = 1032, + index = 1031, label = "CH2F2 + CF2 <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CF2 <=> CHF:CF2 + HF""", ) entry( - index = 1033, + index = 1032, label = "CHF3 + CF2 <=> CF2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + CF2 <=> CF2:CF2 + HF""", ) entry( - index = 1034, + index = 1033, label = "CF4 + CF2 => CF3-CF3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + CF2 => CF3-CF3""", ) entry( - index = 1035, + index = 1034, label = "CH3 + CH2F <=> CH4 + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH4 + CHF""", ) entry( - index = 1036, + index = 1035, label = "CH2F + CH2F <=> CH3F + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH3F + CHF""", ) entry( - index = 1037, + index = 1036, label = "CHF2 + CH2F <=> CH2F2 + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CH2F <=> CH2F2 + CHF""", ) entry( - index = 1038, + index = 1037, label = "CF3 + CH2F <=> CHF3 + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CH2F <=> CHF3 + CHF""", ) entry( - index = 1039, + index = 1038, label = "CH3 + CHF2 <=> CH4 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH4 + CF2""", ) entry( - index = 1040, + index = 1039, label = "CH2F + CHF2 <=> CH3F + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH3F + CF2""", ) entry( - index = 1041, + index = 1040, label = "CHF2 + CHF2 <=> CH2F2 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CH2F2 + CF2""", ) entry( - index = 1042, + index = 1041, label = "CF3 + CHF2 <=> CHF3 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CHF2 <=> CHF3 + CF2""", ) entry( - index = 1043, + index = 1042, label = "CH3-CH2F + H <=> CH2F-CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH2F-CH2 + H2""", ) entry( - index = 1044, + index = 1043, label = "CH3-CH2F + O <=> CH2F-CH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH2F-CH2 + OH""", ) entry( - index = 1045, + index = 1044, label = "CH3-CH2F + OH <=> CH2F-CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH2F-CH2 + H2O""", ) entry( - index = 1046, + index = 1045, label = "CH3-CH2F + H <=> CH3-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH3-CHF + H2""", ) entry( - index = 1047, + index = 1046, label = "CH3-CH2F + O <=> CH3-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH3-CHF + OH""", ) entry( - index = 1048, + index = 1047, label = "CH3-CH2F + OH <=> CH3-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH3-CHF + H2O""", ) entry( - index = 1049, + index = 1048, label = "CH3-CHF2 + H <=> CHF2-CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CHF2-CH2 + H2""", ) entry( - index = 1050, + index = 1049, label = "CH3-CHF2 + O <=> CHF2-CH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CHF2-CH2 + OH""", ) entry( - index = 1051, + index = 1050, label = "CH3-CHF2 + OH <=> CHF2-CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CHF2-CH2 + H2O""", ) entry( - index = 1052, + index = 1051, label = "CH3-CHF2 + H <=> CH3-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CH3-CF2 + H2""", ) entry( - index = 1053, + index = 1052, label = "CH3-CHF2 + O <=> CH3-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CH3-CF2 + OH""", ) entry( - index = 1054, + index = 1053, label = "CH3-CHF2 + OH <=> CH3-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CH3-CF2 + H2O""", ) entry( - index = 1055, + index = 1054, label = "CH3-CF3 + H <=> CF3-CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + H <=> CF3-CH2 + H2""", ) entry( - index = 1056, + index = 1055, label = "CH3-CF3 + O <=> CF3-CH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + O <=> CF3-CH2 + OH""", ) entry( - index = 1057, + index = 1056, label = "CH3-CF3 + OH <=> CF3-CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + OH <=> CF3-CH2 + H2O""", ) entry( - index = 1058, + index = 1057, label = "CH2F-CH2F + H <=> CH2F-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + H <=> CH2F-CHF + H2""", ) entry( - index = 1059, + index = 1058, label = "CH2F-CH2F + O <=> CH2F-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + O <=> CH2F-CHF + OH""", ) entry( - index = 1060, + index = 1059, label = "CH2F-CH2F + OH <=> CH2F-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + OH <=> CH2F-CHF + H2O""", ) entry( - index = 1061, + index = 1060, label = "CH2F-CHF2 + H <=> CHF2-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CHF2-CHF + H2""", ) entry( - index = 1062, + index = 1061, label = "CH2F-CHF2 + O <=> CHF2-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CHF2-CHF + OH""", ) entry( - index = 1063, + index = 1062, label = "CH2F-CHF2 + OH <=> CHF2-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CHF2-CHF + H2O""", ) entry( - index = 1064, + index = 1063, label = "CH2F-CHF2 + H <=> CH2F-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CH2F-CF2 + H2""", ) entry( - index = 1065, + index = 1064, label = "CH2F-CHF2 + O <=> CH2F-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CH2F-CF2 + OH""", ) entry( - index = 1066, + index = 1065, label = "CH2F-CHF2 + OH <=> CH2F-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CH2F-CF2 + H2O""", ) entry( - index = 1067, + index = 1066, label = "CH2F-CF3 + H <=> CF3-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + H <=> CF3-CHF + H2""", ) entry( - index = 1068, + index = 1067, label = "CH2F-CF3 + O <=> CF3-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + O <=> CF3-CHF + OH""", ) entry( - index = 1069, + index = 1068, label = "CH2F-CF3 + OH <=> CF3-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + OH <=> CF3-CHF + H2O""", ) entry( - index = 1070, + index = 1069, label = "CHF2-CHF2 + H <=> CHF2-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + H <=> CHF2-CF2 + H2""", ) entry( - index = 1071, + index = 1070, label = "CHF2-CHF2 + O <=> CHF2-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + O <=> CHF2-CF2 + OH""", ) entry( - index = 1072, + index = 1071, label = "CHF2-CHF2 + OH <=> CHF2-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + OH <=> CHF2-CF2 + H2O""", ) entry( - index = 1073, + index = 1072, label = "CHF2-CF3 + H <=> CF3-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + H <=> CF3-CF2 + H2""", ) entry( - index = 1074, + index = 1073, label = "CHF2-CF3 + O <=> CF3-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + O <=> CF3-CF2 + OH""", ) entry( - index = 1075, + index = 1074, label = "CHF2-CF3 + OH <=> CF3-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + OH <=> CF3-CF2 + H2O""", ) entry( - index = 1076, + index = 1075, label = "CH3-CHF + H2O2 <=> CH3-CH2F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + H2O2 <=> CH3-CH2F + HO2""", ) entry( - index = 1077, + index = 1076, label = "CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2""", ) entry( - index = 1078, + index = 1077, label = "CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2""", ) entry( - index = 1079, + index = 1078, label = "CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2""", ) entry( - index = 1080, + index = 1079, label = "CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2""", ) entry( - index = 1081, + index = 1080, label = "CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2""", ) entry( - index = 1082, + index = 1081, label = "CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2""", ) entry( - index = 1083, + index = 1082, label = "CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2""", ) entry( - index = 1084, + index = 1083, label = "CF3-CH2 + H2O2 <=> CH3-CF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + H2O2 <=> CH3-CF3 + HO2""", ) entry( - index = 1085, + index = 1084, label = "CF3-CHF + H2O2 <=> CH2F-CF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + H2O2 <=> CH2F-CF3 + HO2""", ) entry( - index = 1086, + index = 1085, label = "CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2""", ) entry( - index = 1087, + index = 1086, label = "CH3-CH2F + CH3 <=> CH2F-CH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH2F-CH2 + CH4""", ) entry( - index = 1088, + index = 1087, label = "CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4""", ) entry( - index = 1089, + index = 1088, label = "CH3-CH2F + CH3 <=> CH3-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH3-CHF + CH4""", ) entry( - index = 1090, + index = 1089, label = "CH3-CH2F + C2H3 <=> CH3-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH3-CHF + C2H4""", ) entry( - index = 1091, + index = 1090, label = "CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4""", ) entry( - index = 1092, + index = 1091, label = "CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4""", ) entry( - index = 1093, + index = 1092, label = "CH3-CHF2 + CH3 <=> CH3-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CH3-CF2 + CH4""", ) entry( - index = 1094, + index = 1093, label = "CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4""", ) entry( - index = 1095, + index = 1094, label = "CH3-CF3 + CH3 <=> CF3-CH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + CH3 <=> CF3-CH2 + CH4""", ) entry( - index = 1096, + index = 1095, label = "CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4""", ) entry( - index = 1097, + index = 1096, label = "CH2F-CH2F + CH3 <=> CH2F-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + CH3 <=> CH2F-CHF + CH4""", ) entry( - index = 1098, + index = 1097, label = "CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4""", ) entry( - index = 1099, + index = 1098, label = "CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4""", ) entry( - index = 1100, + index = 1099, label = "CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4""", ) entry( - index = 1101, + index = 1100, label = "CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4""", ) entry( - index = 1102, + index = 1101, label = "CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4""", ) entry( - index = 1103, + index = 1102, label = "CH2F-CF3 + CH3 <=> CF3-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CH3 <=> CF3-CHF + CH4""", ) entry( - index = 1104, + index = 1103, label = "CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4""", ) entry( - index = 1105, + index = 1104, label = "CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4""", ) entry( - index = 1106, + index = 1105, label = "CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4""", ) entry( - index = 1107, + index = 1106, label = "CHF2-CF3 + CH3 <=> CF3-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3 <=> CF3-CF2 + CH4""", ) entry( - index = 1108, + index = 1107, label = "CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4""", ) entry( - index = 1109, + index = 1108, label = "CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6""", ) entry( - index = 1110, + index = 1109, label = "CHF2-CF3 + C2H4OH <=> CF3-CF2 + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H4OH <=> CF3-CF2 + C2H5OH""", ) entry( - index = 1111, + index = 1110, label = "CHF2-CF3 + CH3CHOH <=> CF3-CF2 + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3CHOH <=> CF3-CF2 + C2H5OH""", ) entry( - index = 1112, + index = 1111, label = "CHF2-CF3 + CH3CH2O <=> CF3-CF2 + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3CH2O <=> CF3-CF2 + C2H5OH""", ) entry( - index = 1113, + index = 1112, label = "CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F""", ) entry( - index = 1114, + index = 1113, label = "CH3-CH2F + CH2F <=> CH3-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH3-CHF + CH3F""", ) entry( - index = 1115, + index = 1114, label = "CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F""", ) entry( - index = 1116, + index = 1115, label = "CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F""", ) entry( - index = 1117, + index = 1116, label = "CH3-CF3 + CH2F <=> CF3-CH2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + CH2F <=> CF3-CH2 + CH3F""", ) entry( - index = 1118, + index = 1117, label = "CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F""", ) entry( - index = 1119, + index = 1118, label = "CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F""", ) entry( - index = 1120, + index = 1119, label = "CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F""", ) entry( - index = 1121, + index = 1120, label = "CH2F-CF3 + CH2F <=> CF3-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CH2F <=> CF3-CHF + CH3F""", ) entry( - index = 1122, + index = 1121, label = "CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F""", ) entry( - index = 1123, + index = 1122, label = "CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F""", ) entry( - index = 1124, + index = 1123, label = "CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2""", ) entry( - index = 1125, + index = 1124, label = "CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2""", ) entry( - index = 1126, + index = 1125, label = "CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2""", ) entry( - index = 1127, + index = 1126, label = "CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2""", ) entry( - index = 1128, + index = 1127, label = "CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2""", ) entry( - index = 1129, + index = 1128, label = "CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2""", ) entry( - index = 1130, + index = 1129, label = "CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2""", ) entry( - index = 1131, + index = 1130, label = "CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2""", ) entry( - index = 1132, + index = 1131, label = "CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2""", ) entry( - index = 1133, + index = 1132, label = "CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2""", ) entry( - index = 1134, + index = 1133, label = "CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2""", ) entry( - index = 1135, + index = 1134, label = "CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3""", ) entry( - index = 1136, + index = 1135, label = "CH3-CH2F + CF3 <=> CH3-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH3-CHF + CHF3""", ) entry( - index = 1137, + index = 1136, label = "CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3""", ) entry( - index = 1138, + index = 1137, label = "CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3""", ) entry( - index = 1139, + index = 1138, label = "CH3-CF3 + CF3 <=> CF3-CH2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + CF3 <=> CF3-CH2 + CHF3""", ) entry( - index = 1140, + index = 1139, label = "CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3""", ) entry( - index = 1141, + index = 1140, label = "CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3""", ) entry( - index = 1142, + index = 1141, label = "CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3""", ) entry( - index = 1143, + index = 1142, label = "CH2F-CF3 + CF3 <=> CF3-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CF3 <=> CF3-CHF + CHF3""", ) entry( - index = 1144, + index = 1143, label = "CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3""", ) entry( - index = 1145, + index = 1144, label = "CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3""", ) entry( - index = 1146, + index = 1145, label = "CH3-CHF + O2 <=> CH2:CHF + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + O2 <=> CH2:CHF + HO2""", ) entry( - index = 1147, + index = 1146, label = "CH3-CF2 + O2 <=> CH2:CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + O2 <=> CH2:CF2 + HO2""", ) entry( - index = 1148, + index = 1147, label = "CH2F-CH2 + O2 <=> CH2:CHF + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + O2 <=> CH2:CHF + HO2""", ) entry( - index = 1149, + index = 1148, label = "CH2F-CHF + O2 <=> CHF:CHF[Z] + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + O2 <=> CHF:CHF[Z] + HO2""", ) entry( - index = 1150, + index = 1149, label = "CH2F-CF2 + O2 <=> CHF:CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + O2 <=> CHF:CF2 + HO2""", ) entry( - index = 1151, + index = 1150, label = "CHF2-CH2 + O2 <=> CH2:CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + O2 <=> CH2:CF2 + HO2""", ) entry( - index = 1152, + index = 1151, label = "CHF2-CHF + O2 <=> CHF:CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + O2 <=> CHF:CF2 + HO2""", ) entry( - index = 1153, + index = 1152, label = "CHF2-CF2 + O2 <=> CF2:CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + O2 <=> CF2:CF2 + HO2""", ) entry( - index = 1154, + index = 1153, label = "CF3-CH2 + O2 => CF3 + CH2O + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + O2 => CF3 + CH2O + O""", ) entry( - index = 1155, + index = 1154, label = "CF3-CHF + O2 => CF3 + CHF:O + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + O2 => CF3 + CHF:O + O""", ) entry( - index = 1156, + index = 1155, label = "CF3-CF2 + O2 => CF3 + CF2:O + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2:O + O""", ) entry( - index = 1157, + index = 1156, label = "CH2F-CH2 + O <=> CH2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2CO + HF + H""", ) entry( - index = 1158, + index = 1157, label = "CHF2-CH2 + O <=> CHFCO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CHFCO + HF + H""", ) entry( - index = 1159, + index = 1158, label = "CF3-CH2 + O <=> CF2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CF2CO + HF + H""", ) entry( - index = 1160, + index = 1159, label = "CH3-CHF + O <=> CH2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CH2CO + HF + H""", ) entry( - index = 1161, + index = 1160, label = "CH2F-CHF + O <=> CHFCO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHFCO + HF + H""", ) entry( - index = 1162, + index = 1161, label = "CHF2-CHF + O <=> CF2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CF2CO + HF + H""", ) entry( - index = 1163, + index = 1162, label = "CF3-CHF + O => CF3 + CF:O + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + O => CF3 + CF:O + H""", ) entry( - index = 1164, + index = 1163, label = "CH3-CF2 + O <=> CH2CO + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CH2CO + HF + F""", ) entry( - index = 1165, + index = 1164, label = "CH2F-CF2 + O <=> CHFCO + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CHFCO + HF + F""", ) entry( - index = 1166, + index = 1165, label = "CHF2-CF2 + O <=> CF2CO + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2CO + HF + F""", ) entry( - index = 1167, + index = 1166, label = "CF3-CF2 + O => CF3 + CF:O + F", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + O => CF3 + CF:O + F""", ) entry( - index = 1168, + index = 1167, label = "CH2F-CH2 + O <=> CH2O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2O + CH2F""", ) entry( - index = 1169, + index = 1168, label = "CHF2-CH2 + O <=> CH2O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", ) entry( - index = 1170, + index = 1169, label = "CF3-CH2 + O <=> CH2O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CH2O + CF3""", ) entry( - index = 1171, + index = 1170, label = "CH3-CHF + O <=> CHF:O + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CHF:O + CH3""", ) entry( - index = 1172, + index = 1171, label = "CH2F-CHF + O <=> CHF:O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHF:O + CH2F""", ) entry( - index = 1173, + index = 1172, label = "CHF2-CHF + O <=> CHF:O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CHF:O + CHF2""", ) entry( - index = 1174, + index = 1173, label = "CF3-CHF + O <=> CHF:O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + O <=> CHF:O + CF3""", ) entry( - index = 1175, + index = 1174, label = "CH3-CF2 + O <=> CF2:O + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CF2:O + CH3""", ) entry( - index = 1176, + index = 1175, label = "CH2F-CF2 + O <=> CF2:O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CF2:O + CH2F""", ) entry( - index = 1177, + index = 1176, label = "CHF2-CF2 + O <=> CF2:O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2:O + CHF2""", ) entry( - index = 1178, + index = 1177, label = "CF3-CF2 + O <=> CF2:O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + O <=> CF2:O + CF3""", ) entry( - index = 1179, + index = 1178, label = "CH2F-CH2 + OH => CH2CO + HF + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + OH => CH2CO + HF + H2""", ) entry( - index = 1180, + index = 1179, label = "CHF2-CH2 + OH => CHFCO + HF + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + OH => CHFCO + HF + H2""", ) entry( - index = 1181, + index = 1180, label = "CF3-CH2 + OH => CF2CO + HF + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + OH => CF2CO + HF + H2""", ) entry( - index = 1182, + index = 1181, label = "CH3-CHF + OH => CH2CO + H2 + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + OH => CH2CO + H2 + HF""", ) entry( - index = 1183, + index = 1182, label = "CH2F-CHF + OH => CH2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + OH => CH2CO + HF + HF""", ) entry( - index = 1184, + index = 1183, label = "CHF2-CHF + OH => CHFCO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + OH => CHFCO + HF + HF""", ) entry( - index = 1185, + index = 1184, label = "CF3-CHF + OH => CF2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + OH => CF2CO + HF + HF""", ) entry( - index = 1186, + index = 1185, label = "CH3-CF2 + OH => CH2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + OH => CH2CO + HF + HF""", ) entry( - index = 1187, + index = 1186, label = "CH2F-CF2 + OH => CHFCO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + OH => CHFCO + HF + HF""", ) entry( - index = 1188, + index = 1187, label = "CHF2-CF2 + OH => CF2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + OH => CF2CO + HF + HF""", ) entry( - index = 1189, + index = 1188, label = "CF3-CF2 + OH => CF3 + CF:O + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + OH => CF3 + CF:O + HF""", ) entry( - index = 1190, + index = 1189, label = "CH2F-CH2 + OH <=> CH2:CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + OH <=> CH2:CHF + H2O""", ) entry( - index = 1191, + index = 1190, label = "CHF2-CH2 + OH <=> CH2:CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + OH <=> CH2:CF2 + H2O""", ) entry( - index = 1192, + index = 1191, label = "CH3-CHF + OH <=> CH2:CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + OH <=> CH2:CHF + H2O""", ) entry( - index = 1193, + index = 1192, label = "CH2F-CHF + OH <=> CHF:CHF[Z] + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + OH <=> CHF:CHF[Z] + H2O""", ) entry( - index = 1194, + index = 1193, label = "CHF2-CHF + OH <=> CHF:CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + OH <=> CHF:CF2 + H2O""", ) entry( - index = 1195, + index = 1194, label = "CH3-CF2 + OH <=> CH2:CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + OH <=> CH2:CF2 + H2O""", ) entry( - index = 1196, + index = 1195, label = "CH2F-CF2 + OH <=> CHF:CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + OH <=> CHF:CF2 + H2O""", ) entry( - index = 1197, + index = 1196, label = "CHF2-CF2 + OH <=> CF2:CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + OH <=> CF2:CF2 + H2O""", ) entry( - index = 1198, + index = 1197, label = "CH2F-CH2 + CH3 <=> CH2:CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + CH3 <=> CH2:CHF + CH4""", ) entry( - index = 1199, + index = 1198, label = "CHF2-CH2 + CH3 <=> CH2:CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + CH3 <=> CH2:CF2 + CH4""", ) entry( - index = 1200, + index = 1199, label = "CH3-CHF + CH3 <=> CH2:CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + CH3 <=> CH2:CHF + CH4""", ) entry( - index = 1201, + index = 1200, label = "CH2F-CHF + CH3 <=> CHF:CHF[Z] + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + CH3 <=> CHF:CHF[Z] + CH4""", ) entry( - index = 1202, + index = 1201, label = "CHF2-CHF + CH3 <=> CHF:CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + CH3 <=> CHF:CF2 + CH4""", ) entry( - index = 1203, + index = 1202, label = "CH3-CF2 + CH3 <=> CH2:CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + CH3 <=> CH2:CF2 + CH4""", ) entry( - index = 1204, + index = 1203, label = "CH2F-CF2 + CH3 <=> CHF:CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + CH3 <=> CHF:CF2 + CH4""", ) entry( - index = 1205, + index = 1204, label = "CHF2-CF2 + CH3 <=> CF2:CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + CH3 <=> CF2:CF2 + CH4""", ) entry( - index = 1206, + index = 1205, label = "CH3-CHF + HO2 => CH3 + CHF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + HO2 => CH3 + CHF:O + OH""", ) entry( - index = 1207, + index = 1206, label = "CH3-CF2 + HO2 => CH3 + CF2:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 => CH3 + CF2:O + OH""", ) entry( - index = 1208, + index = 1207, label = "CH2F-CH2 + HO2 => CH2F + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 => CH2F + CH2O + OH""", ) entry( - index = 1209, + index = 1208, label = "CH2F-CHF + HO2 => CH2F + CHF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 => CH2F + CHF:O + OH""", ) entry( - index = 1210, + index = 1209, label = "CH2F-CF2 + HO2 => CH2F + CF2:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 => CH2F + CF2:O + OH""", ) entry( - index = 1211, + index = 1210, label = "CHF2-CH2 + HO2 => CHF2 + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 => CHF2 + CH2O + OH""", ) entry( - index = 1212, + index = 1211, label = "CHF2-CHF + HO2 => CHF2 + CHF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 => CHF2 + CHF:O + OH""", ) entry( - index = 1213, + index = 1212, label = "CHF2-CF2 + HO2 => CHF2 + CF2:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 => CHF2 + CF2:O + OH""", ) entry( - index = 1214, + index = 1213, label = "CF3-CH2 + HO2 => CF3 + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 => CF3 + CH2O + OH""", ) entry( - index = 1215, + index = 1214, label = "CF3-CHF + HO2 => CF3 + CHF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + HO2 => CF3 + CHF:O + OH""", ) entry( - index = 1216, + index = 1215, label = "CF3-CF2 + HO2 => CF3 + CF2:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 => CF3 + CF2:O + OH""", ) entry( - index = 1217, + index = 1216, label = "CH3-CHF + HO2 <=> CH2:CHF + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH2:CHF + H2O2""", ) entry( - index = 1218, + index = 1217, label = "CH3-CF2 + HO2 <=> CH2:CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH2:CF2 + H2O2""", ) entry( - index = 1219, + index = 1218, label = "CH2F-CH2 + HO2 <=> CH2:CHF + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 <=> CH2:CHF + H2O2""", ) entry( - index = 1220, + index = 1219, label = "CH2F-CHF + HO2 <=> CHF:CHF[Z] + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 <=> CHF:CHF[Z] + H2O2""", ) entry( - index = 1221, + index = 1220, label = "CH2F-CF2 + HO2 <=> CHF:CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CHF:CF2 + H2O2""", ) entry( - index = 1222, + index = 1221, label = "CHF2-CH2 + HO2 <=> CH2:CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 <=> CH2:CF2 + H2O2""", ) entry( - index = 1223, + index = 1222, label = "CHF2-CHF + HO2 <=> CHF:CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 <=> CHF:CF2 + H2O2""", ) entry( - index = 1224, + index = 1223, label = "CHF2-CF2 + HO2 <=> CF2:CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 <=> CF2:CF2 + H2O2""", ) entry( - index = 1225, + index = 1224, label = "CH3-CHF + HO2 <=> CH3-CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH3-CH2F + O2""", ) entry( - index = 1226, + index = 1225, label = "CH3-CF2 + HO2 <=> CH3-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH3-CHF2 + O2""", ) entry( - index = 1227, + index = 1226, label = "CH2F-CH2 + HO2 <=> CH3-CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 <=> CH3-CH2F + O2""", ) entry( - index = 1228, + index = 1227, label = "CH2F-CHF + HO2 <=> CH2F-CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 <=> CH2F-CH2F + O2""", ) entry( - index = 1229, + index = 1228, label = "CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2""", ) entry( - index = 1230, + index = 1229, label = "CHF2-CH2 + HO2 <=> CH3-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 <=> CH3-CHF2 + O2""", ) entry( - index = 1231, + index = 1230, label = "CHF2-CHF + HO2 <=> CH2F-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 <=> CH2F-CHF2 + O2""", ) entry( - index = 1232, + index = 1231, label = "CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2""", ) entry( - index = 1233, + index = 1232, label = "CF3-CH2 + HO2 <=> CH3-CF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 <=> CH3-CF3 + O2""", ) entry( - index = 1234, + index = 1233, label = "CF3-CHF + HO2 <=> CH2F-CF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + HO2 <=> CH2F-CF3 + O2""", ) entry( - index = 1235, + index = 1234, label = "CF3-CF2 + HO2 <=> CHF2-CF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 <=> CHF2-CF3 + O2""", ) entry( - index = 1236, + index = 1235, label = "CH3-CHF + CH2O <=> CH3-CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + CH2O <=> CH3-CH2F + HCO""", ) entry( - index = 1237, + index = 1236, label = "CH3-CF2 + CH2O <=> CH3-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + CH2O <=> CH3-CHF2 + HCO""", ) entry( - index = 1238, + index = 1237, label = "CH2F-CH2 + CH2O <=> CH3-CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + CH2O <=> CH3-CH2F + HCO""", ) entry( - index = 1239, + index = 1238, label = "CH2F-CHF + CH2O <=> CH2F-CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + CH2O <=> CH2F-CH2F + HCO""", ) entry( - index = 1240, + index = 1239, label = "CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO""", ) entry( - index = 1241, + index = 1240, label = "CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO""", ) entry( - index = 1242, + index = 1241, label = "CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO""", ) entry( - index = 1243, + index = 1242, label = "CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO""", ) entry( - index = 1244, + index = 1243, label = "CF3-CH2 + CH2O <=> CH3-CF3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + CH2O <=> CH3-CF3 + HCO""", ) entry( - index = 1245, + index = 1244, label = "CF3-CHF + CH2O <=> CH2F-CF3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + CH2O <=> CH2F-CF3 + HCO""", ) entry( - index = 1246, + index = 1245, label = "CF3-CF2 + CH2O <=> CHF2-CF3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + CH2O <=> CHF2-CF3 + HCO""", ) entry( - index = 1247, + index = 1246, label = "CH2:CHF <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.2e+15,'cm^3/(mol*s)'), n=1, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.2e+15,'cm^3/(mol*s)'), n=1, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF <=> C2H2 + HF""", ) entry( - index = 1248, + index = 1247, label = "CH2:CF2 <=> C2HF + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 <=> C2HF + HF""", ) entry( - index = 1249, + index = 1248, label = "CHF:CHF[Z] <=> C2HF + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] <=> C2HF + HF""", ) entry( - index = 1250, + index = 1249, label = "CHF:CF2 <=> C2F2 + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 <=> C2F2 + HF""", ) entry( - index = 1251, + index = 1250, label = "CH2* + CHF <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CHF <=> C2H2 + HF""", ) entry( - index = 1252, + index = 1251, label = "CH2* + CF2 <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CF2 <=> C2HF + HF""", ) entry( - index = 1253, + index = 1252, label = "CHF + CHF <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CHF <=> C2HF + HF""", ) entry( - index = 1254, + index = 1253, label = "CHF + CF2 <=> C2F2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", ) entry( - index = 1255, + index = 1254, label = "CH2* + CHF <=> CH2:CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CHF""", ) entry( - index = 1256, + index = 1255, label = "CH2* + CF2 <=> CH2:CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CH2:CF2""", ) entry( - index = 1257, + index = 1256, label = "CHF + CHF <=> CHF:CHF[Z]", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CHF[Z]""", ) entry( - index = 1258, + index = 1257, label = "CHF + CF2 <=> CHF:CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CF2 <=> CHF:CF2""", ) entry( - index = 1259, + index = 1258, label = "CH2* + CHF <=> CH2:CF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CF + H""", ) entry( - index = 1260, + index = 1259, label = "CH2* + CHF <=> CHF:CH[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CHF <=> CHF:CH[Z] + H""", ) entry( - index = 1261, + index = 1260, label = "CH2* + CF2 <=> CF2:CH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CF2:CH + H""", ) entry( - index = 1262, + index = 1261, label = "CHF + CHF <=> CHF:CF[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CF[Z] + H""", ) entry( - index = 1263, + index = 1262, label = "CHF + CF2 <=> CF2:CF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CF2 <=> CF2:CF + H""", ) entry( - index = 1264, + index = 1263, label = "CH2:CF + H <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + H <=> C2H2 + HF""", ) entry( - index = 1265, + index = 1264, label = "CHF:CH[Z] + H <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + H <=> C2H2 + HF""", ) entry( - index = 1266, + index = 1265, label = "CF2:CH + H <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CH + H <=> C2HF + HF""", ) entry( - index = 1267, + index = 1266, label = "CHF:CF[Z] + H <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + H <=> C2HF + HF""", ) entry( - index = 1268, + index = 1267, label = "CF2:CF + H <=> C2F2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + H <=> C2F2 + HF""", ) entry( - index = 1269, + index = 1268, label = "CH2:CF + H <=> CH2:CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + H <=> CH2:CHF""", ) entry( - index = 1270, + index = 1269, label = "CHF:CH[Z] + H <=> CH2:CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + H <=> CH2:CHF""", ) entry( - index = 1271, + index = 1270, label = "CF2:CH + H <=> CH2:CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CH + H <=> CH2:CF2""", ) entry( - index = 1272, + index = 1271, label = "CHF:CF[Z] + H <=> CHF:CHF[Z]", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + H <=> CHF:CHF[Z]""", ) entry( - index = 1273, + index = 1272, label = "CF2:CF + H <=> CHF:CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + H <=> CHF:CF2""", ) entry( - index = 1274, + index = 1273, label = "CF2:CF2 <=> CF2 + CF2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF2 <=> CF2 + CF2""", ) entry( - index = 1275, + index = 1274, label = "CH2:CHF + H <=> CH2F-CH2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2F-CH2""", ) entry( - index = 1276, + index = 1275, label = "CH2:CHF + H <=> CH3-CHF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH3-CHF""", ) entry( - index = 1277, + index = 1276, label = "CH2:CF2 + H <=> CHF2-CH2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CHF2-CH2""", ) entry( - index = 1278, + index = 1277, label = "CH2:CF2 + H <=> CH3-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CH3-CF2""", ) entry( - index = 1279, + index = 1278, label = "CHF:CHF[Z] + H <=> CH2F-CHF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CH2F-CHF""", ) entry( - index = 1280, + index = 1279, label = "CHF:CF2 + H <=> CHF2-CHF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CHF2-CHF""", ) entry( - index = 1281, + index = 1280, label = "CHF:CF2 + H <=> CH2F-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CH2F-CF2""", ) entry( - index = 1282, + index = 1281, label = "CF2:CF2 + H <=> CHF2-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF2 + H <=> CHF2-CF2""", ) entry( - index = 1283, + index = 1282, label = "CH2:CHF + H <=> CHF:CH[Z] + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CHF:CH[Z] + H2""", ) entry( - index = 1284, + index = 1283, label = "CH2:CHF + H <=> CH2:CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2:CF + H2""", ) entry( - index = 1285, + index = 1284, label = "CH2:CF2 + H <=> CF2:CH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CF2:CH + H2""", ) entry( - index = 1286, + index = 1285, label = "CHF:CHF[Z] + H <=> CHF:CF[Z] + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CHF:CF[Z] + H2""", ) entry( - index = 1287, + index = 1286, label = "CHF:CF2 + H <=> CF2:CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CF2:CF + H2""", ) entry( - index = 1288, + index = 1287, label = "C2H4 + F <=> CH2:CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + F <=> CH2:CHF + H""", ) entry( - index = 1289, + index = 1288, label = "CH2:CHF + F <=> CH2:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CH2:CF2 + H""", ) entry( - index = 1290, + index = 1289, label = "CH2:CHF + F <=> CHF:CHF[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CHF:CHF[Z] + H""", ) entry( - index = 1291, + index = 1290, label = "CHF:CHF[Z] + F <=> CHF:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + F <=> CHF:CF2 + H""", ) entry( - index = 1292, + index = 1291, label = "CHF:CF2 + F <=> CF2:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + F <=> CF2:CF2 + H""", ) entry( - index = 1293, + index = 1292, label = "CH2:CHF + O <=> CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH2F + HCO""", ) entry( - index = 1294, + index = 1293, label = "CHF:CHF[Z] + O <=> CH2F + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + O <=> CH2F + CF:O""", ) entry( - index = 1295, + index = 1294, label = "CH2:CF2 + O <=> CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + O <=> CHF2 + HCO""", ) entry( - index = 1296, + index = 1295, label = "CHF:CF2 + O <=> CHF2 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF2 + CF:O""", ) entry( - index = 1297, + index = 1296, label = "CHF:CF2 + O <=> CF2 + CHF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CF2 + CHF:O""", ) entry( - index = 1298, + index = 1297, label = "CHF:CF2 + O <=> CHF + CF2:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF + CF2:O""", ) entry( - index = 1299, + index = 1298, label = "CF2:CF2 + O <=> CF2 + CF2:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF2 + O <=> CF2 + CF2:O""", ) entry( - index = 1300, + index = 1299, label = "CH2:CHF + O <=> CH3 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH3 + CF:O""", ) entry( - index = 1301, + index = 1300, label = "CH2:CHF + OH <=> CHF:CH[Z] + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + OH <=> CHF:CH[Z] + H2O""", ) entry( - index = 1302, + index = 1301, label = "CH2:CHF + OH <=> CH2:CF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + OH <=> CH2:CF + H2O""", ) entry( - index = 1303, + index = 1302, label = "CHF:CHF[Z] + OH <=> CHF:CF[Z] + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + OH <=> CHF:CF[Z] + H2O""", ) entry( - index = 1304, + index = 1303, label = "CH2:CF2 + OH <=> CF2:CH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + OH <=> CF2:CH + H2O""", ) entry( - index = 1305, + index = 1304, label = "CHF:CF2 + OH <=> CF2:CF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:CF + H2O""", ) entry( - index = 1306, + index = 1305, label = "CHF:CF2 + OH <=> CF2:O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:O + CH2F""", ) entry( - index = 1307, + index = 1306, label = "CHF:CF2 + OH <=> CHF:O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CHF:O + CHF2""", ) entry( - index = 1308, + index = 1307, label = "CH2:CF + O2 <=> CH2O + CF:O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + O2 <=> CH2O + CF:O""", ) entry( - index = 1309, + index = 1308, label = "CHF:CH[Z] + O2 <=> CHF:O + HCO", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + O2 <=> CHF:O + HCO""", ) entry( - index = 1310, + index = 1309, label = "CHF:CF[Z] + O2 <=> CHF:O + CF:O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + O2 <=> CHF:O + CF:O""", ) entry( - index = 1311, + index = 1310, label = "CF2:CH + O2 <=> CF2:O + HCO", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CH + O2 <=> CF2:O + HCO""", ) entry( - index = 1312, + index = 1311, label = "CF2:CF + O2 <=> CF2:O + CF:O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + O2 <=> CF2:O + CF:O""", ) entry( - index = 1313, + index = 1312, label = "CH2:CF + O <=> CH2CO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + O <=> CH2CO + F""", ) entry( - index = 1314, + index = 1313, label = "CHF:CH[Z] + O <=> CHFCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + O <=> CHFCO + H""", ) entry( - index = 1315, + index = 1314, label = "CHF:CF[Z] + O <=> CHFCO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + O <=> CHFCO + F""", ) entry( - index = 1316, + index = 1315, label = "CF2:CH + O <=> CF2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CH + O <=> CF2CO + H""", ) entry( - index = 1317, + index = 1316, label = "CF2:CF + O <=> CF2CO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + O <=> CF2CO + F""", ) entry( - index = 1318, + index = 1317, label = "CH2:CF + OH <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH2CO + HF""", ) entry( - index = 1319, + index = 1318, label = "CHF:CH[Z] + OH <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2CO + HF""", ) entry( - index = 1320, + index = 1319, label = "CHF:CF[Z] + OH <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CHFCO + HF""", ) entry( - index = 1321, + index = 1320, label = "CF2:CF + OH <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CF2CO + HF""", ) entry( - index = 1322, + index = 1321, label = "CH2:CF + OH <=> CH3 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH3 + CF:O""", ) entry( - index = 1323, + index = 1322, label = "CHF:CH[Z] + OH <=> CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2F + HCO""", ) entry( - index = 1324, + index = 1323, label = "CHF:CF[Z] + OH <=> CH2F + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CH2F + CF:O""", ) entry( - index = 1325, + index = 1324, label = "CF2:CF + OH <=> CHF2 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CHF2 + CF:O""", ) entry( - index = 1326, + index = 1325, label = "C2HF + H <=> CH2:CF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + H <=> CH2:CF""", ) entry( - index = 1327, + index = 1326, label = "C2HF + H <=> CHF:CH[Z]", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + H <=> CHF:CH[Z]""", ) entry( - index = 1328, + index = 1327, label = "C2F2 + H <=> CHF:CF[Z]", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F2 + H <=> CHF:CF[Z]""", ) entry( - index = 1329, + index = 1328, label = "C2HF + O <=> CFCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + O <=> CFCO + H""", ) entry( - index = 1330, + index = 1329, label = "C2F2 + O <=> CFCO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F2 + O <=> CFCO + F""", ) entry( - index = 1331, + index = 1330, label = "C2HF + OH <=> CHFCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + OH <=> CHFCO + H""", ) entry( - index = 1332, + index = 1331, label = "C2HF + OH <=> CH2F + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + OH <=> CH2F + CO""", ) entry( - index = 1333, + index = 1332, label = "C2HF + OH <=> HCCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + OH <=> HCCO + HF""", ) entry( - index = 1334, + index = 1333, label = "C2F2 + OH <=> CF2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F2 + OH <=> CF2CO + H""", ) entry( - index = 1335, + index = 1334, label = "C2F2 + OH <=> CFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F2 + OH <=> CFCO + HF""", ) entry( - index = 1336, + index = 1335, label = "CH2F + CH2 <=> CH2:CHF + H", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2 <=> CH2:CHF + H""", ) entry( - index = 1337, + index = 1336, label = "CH2F + CH2 <=> C2H4 + F", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2 <=> C2H4 + F""", ) entry( - index = 1338, + index = 1337, label = "CHF2 + CH2 <=> CH2:CF2 + H", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CF2 + H""", ) entry( - index = 1339, + index = 1338, label = "CHF2 + CH2 <=> CH2:CHF + F", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CHF + F""", ) entry( - index = 1340, + index = 1339, label = "CF3 + CH2 <=> CH2:CF2 + F", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CH2 <=> CH2:CF2 + F""", ) entry( - index = 1341, + index = 1340, label = "CH3 + CHF <=> CH2:CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHF <=> CH2:CHF + H""", ) entry( - index = 1342, + index = 1341, label = "CH2F + CHF <=> CHF:CHF[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF <=> CHF:CHF[Z] + H""", ) entry( - index = 1343, + index = 1342, label = "CH2F + CHF <=> CH2:CHF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF <=> CH2:CHF + F""", ) entry( - index = 1344, + index = 1343, label = "CHF2 + CHF <=> CHF:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CF2 + H""", ) entry( - index = 1345, + index = 1344, label = "CHF2 + CHF <=> CHF:CHF[Z] + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CHF[Z] + F""", ) entry( - index = 1346, + index = 1345, label = "CF3 + CHF <=> CHF:CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CHF <=> CHF:CF2 + F""", ) entry( - index = 1347, + index = 1346, label = "CH3 + CF2 <=> CH2:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CF2 <=> CH2:CF2 + H""", ) entry( - index = 1348, + index = 1347, label = "CH2F + CF2 <=> CH2:CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CH2:CF2 + F""", ) entry( - index = 1349, + index = 1348, label = "CHF2 + CF2 <=> CF2:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CF2:CF2 + H""", ) entry( - index = 1350, + index = 1349, label = "CHF2 + CF2 <=> CHF:CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CHF:CF2 + F""", ) entry( - index = 1351, + index = 1350, label = "CHFCO + H <=> CH2F + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCO + H <=> CH2F + CO""", ) entry( - index = 1352, + index = 1351, label = "CHFCO + H <=> CFCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCO + H <=> CFCO + H2""", ) entry( - index = 1353, + index = 1352, label = "CHFCO + O <=> CHF:O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCO + O <=> CHF:O + CO""", ) entry( - index = 1354, + index = 1353, label = "CF2CO + O <=> CF2:O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CO + O <=> CF2:O + CO""", ) entry( - index = 1355, + index = 1354, label = "CHFCO + OH <=> CFCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCO + OH <=> CFCO + H2O""", ) entry( - index = 1356, + index = 1355, label = "CFCO + H <=> CHF + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCO + H <=> CHF + CO""", ) entry( - index = 1357, + index = 1356, label = "CFCO + O <=> CF:O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCO + O <=> CF:O + CO""", ) entry( - index = 1358, + index = 1357, label = "HCCO + F <=> CHF + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + F <=> CHF + CO""", ) entry( - index = 1359, + index = 1358, label = "CFCO + F <=> CF2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCO + F <=> CF2 + CO""", ) entry( - index = 1360, + index = 1359, label = "CH4 + F <=> CH3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0.5, Ea=(450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0.5, Ea=(450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + F <=> CH3 + HF""", ) entry( - index = 1361, + index = 1360, label = "CH3F + F <=> CH2F + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + F <=> CH2F + HF""", ) entry( - index = 1362, + index = 1361, label = "CH2F2 + F <=> CHF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(1850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(1850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + F <=> CHF2 + HF""", ) entry( - index = 1363, + index = 1362, label = "CHF3 + F <=> CF3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + F <=> CF3 + HF""", ) entry( - index = 1364, + index = 1363, label = "CH3OH + F <=> CH3O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + F <=> CH3O + HF""", ) entry( - index = 1365, + index = 1364, label = "CH3OH + F <=> CH2OH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + F <=> CH2OH + HF""", ) entry( - index = 1366, + index = 1365, label = "CH2O + F <=> HCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + F <=> HCO + HF""", ) entry( - index = 1367, + index = 1366, label = "CHF:O + F <=> CF:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + F <=> CF:O + HF""", ) entry( - index = 1368, + index = 1367, label = "CH3O + F <=> CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + F <=> CH2O + HF""", ) entry( - index = 1369, + index = 1368, label = "HCO + F <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + F <=> CO + HF""", ) entry( - index = 1370, + index = 1369, label = "C2H6 + F <=> C2H5 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + F <=> C2H5 + HF""", ) entry( - index = 1371, + index = 1370, label = "CH3-CH2F + F <=> CH2F-CH2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH2F-CH2 + HF""", ) entry( - index = 1372, + index = 1371, label = "CH3-CHF2 + F <=> CHF2-CH2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CHF2-CH2 + HF""", ) entry( - index = 1373, + index = 1372, label = "CH3-CF3 + F <=> CF3-CH2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + F <=> CF3-CH2 + HF""", ) entry( - index = 1374, + index = 1373, label = "CH3-CH2F + F <=> CH3-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH3-CHF + HF""", ) entry( - index = 1375, + index = 1374, label = "CH2F-CH2F + F <=> CH2F-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + F <=> CH2F-CHF + HF""", ) entry( - index = 1376, + index = 1375, label = "CH2F-CHF2 + F <=> CHF2-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CHF2-CHF + HF""", ) entry( - index = 1377, + index = 1376, label = "CH2F-CF3 + F <=> CF3-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + F <=> CF3-CHF + HF""", ) entry( - index = 1378, + index = 1377, label = "CH3-CHF2 + F <=> CH3-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CH3-CF2 + HF""", ) entry( - index = 1379, + index = 1378, label = "CH2F-CHF2 + F <=> CH2F-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CH2F-CF2 + HF""", ) entry( - index = 1380, + index = 1379, label = "CHF2-CHF2 + F <=> CHF2-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + F <=> CHF2-CF2 + HF""", ) entry( - index = 1381, + index = 1380, label = "CHF2-CF3 + F <=> CF3-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + F <=> CF3-CF2 + HF""", ) entry( - index = 1382, + index = 1381, label = "C2H4 + F <=> C2H3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + F <=> C2H3 + HF""", ) entry( - index = 1383, + index = 1382, label = "CF2:CF2 + F <=> CF3 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF2 + F <=> CF3 + CF2""", ) entry( - index = 1384, + index = 1383, label = "C2H3 + F <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + F <=> C2H2 + HF""", ) entry( - index = 1385, + index = 1384, label = "CHF:CF[Z] + F <=> CHF + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + F <=> CHF + CF2""", ) entry( - index = 1386, + index = 1385, label = "CF2:CF + F <=> CF2 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + F <=> CF2 + CF2""", ) entry( - index = 1387, + index = 1386, label = "CF3CO <=> CF3 + CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CF3CO <=> CF3 + CO""", ) entry( - index = 1388, + index = 1387, label = "CF3CHO + H <=> CF3CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + H <=> CF3CO + H2""", ) entry( - index = 1389, + index = 1388, label = "CF3CHO + OH <=> CF3CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + OH <=> CF3CO + H2O""", ) entry( - index = 1390, + index = 1389, label = "CF3CHO + O <=> CF3CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + O <=> CF3CO + OH""", ) entry( - index = 1391, + index = 1390, label = "CF3CHO + CH3 <=> CF3CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + CH3 <=> CF3CO + CH4""", ) entry( - index = 1392, + index = 1391, label = "CF3CHO + CF3 <=> CHF3 + CF3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + CF3 <=> CHF3 + CF3CO""", ) entry( - index = 1393, + index = 1392, label = "CF3CHO <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO <=> CF2CO + HF""", ) entry( - index = 1394, + index = 1393, label = "CF3CHO + F <=> CF3CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + F <=> CF3CO + HF""", ) entry( - index = 1395, + index = 1394, label = "CF3CHO <=> CF3 + HCO", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO <=> CF3 + HCO""", ) entry( - index = 1396, + index = 1395, label = "CF3COF + H <=> CF3CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COF + H <=> CF3CO + HF""", ) entry( - index = 1397, + index = 1396, label = "CF3COF <=> CF3 + CF:O", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COF <=> CF3 + CF:O""", ) entry( - index = 1398, + index = 1397, label = "CF3COF + CF3 <=> CF3CO + CF4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COF + CF3 <=> CF3CO + CF4""", ) entry( - index = 1399, + index = 1398, label = "CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3""", ) entry( - index = 1400, + index = 1399, label = "CF3-CF3 + CF3 <=> CF4 + CF3-CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF3 + CF3 <=> CF4 + CF3-CF2""", ) entry( - index = 1401, + index = 1400, label = "CF3CO + F <=> CF3 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CO + F <=> CF3 + CF:O""", ) entry( - index = 1402, + index = 1401, label = "CF3CO + F <=> CF4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CO + F <=> CF4 + CO""", ) entry( - index = 1403, + index = 1402, label = "CF3 <=> CF2 + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 <=> CF2 + F""", ) entry( - index = 1404, + index = 1403, label = "CF3-CF2 <=> CF2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", ) entry( - index = 1405, + index = 1404, label = "CF4 + CH3 <=> CH3F + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(96400,'cm^3/(mol*s)'), n=2.41, Ea=(26130,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(96400,'cm^3/(mol*s)'), n=2.41, Ea=(26130,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + CH3 <=> CH3F + CF3""", ) entry( - index = 1406, + index = 1405, label = "CF3-CF2 + F <=> CF3 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", ) entry( - index = 1407, + index = 1406, label = "CF3O + CO <=> CO2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", ) entry( - index = 1408, + index = 1407, label = "CF:O + CF2 <=> CF3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CF2 <=> CF3 + CO""", ) entry( - index = 1409, + index = 1408, label = "CF + CF <=> C2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CF <=> C2F2""", ) entry( - index = 1410, + index = 1409, label = "CF2:CF2 + F <=> CF3-CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF2 + F <=> CF3-CF2""", ) entry( - index = 1411, + index = 1410, label = "F + F <=> F2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F + F <=> F2""", ) entry( - index = 1412, + index = 1411, label = "F2 + H <=> F + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F2 + H <=> F + HF""", ) entry( - index = 1413, + index = 1412, label = "F2 + CF3 <=> CF4 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F2 + CF3 <=> CF4 + F""", ) entry( - index = 1414, + index = 1413, label = "CH3 + F2 <=> CH3F + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + F2 <=> CH3F + F""", ) entry( - index = 1415, + index = 1414, label = "CF2 + F2 <=> CF3 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + F2 <=> CF3 + F""", ) entry( - index = 1416, + index = 1415, label = "CF:O + F2 <=> CF2:O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + F2 <=> CF2:O + F""", ) entry( - index = 1417, + index = 1416, label = "H2 + F2 <=> HF + F + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + F2 <=> HF + F + H""", ) entry( - index = 1418, + index = 1417, label = "F2 + CO <=> CF:O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F2 + CO <=> CF:O + F""", ) entry( - index = 1419, + index = 1418, label = "C + F2 <=> CF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C + F2 <=> CF + F""", ) entry( - index = 1420, + index = 1419, label = "CF + F2 <=> CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + F2 <=> CF2 + F""", ) entry( - index = 1421, + index = 1420, label = "C2H4 + F2 <=> CH2F-CH2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + F2 <=> CH2F-CH2 + F""", ) entry( - index = 1422, + index = 1421, label = "CH4 + F2 <=> CH3 + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + F2 <=> CH3 + HF + F""", ) entry( - index = 1423, + index = 1422, label = "OH + F2 <=> HF + F + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + F2 <=> HF + F + O""", ) entry( - index = 1424, + index = 1423, label = "H + HBR <=> H2 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+10,'cm^3/(mol*s)'), n=1.05, Ea=(160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+10,'cm^3/(mol*s)'), n=1.05, Ea=(160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + HBR <=> H2 + BR""", ) entry( - index = 1425, + index = 1424, label = "H + BR2 <=> HBR + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.28e+11,'cm^3/(mol*s)'), n=1, Ea=(440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.28e+11,'cm^3/(mol*s)'), n=1, Ea=(440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + BR2 <=> HBR + BR""", ) entry( - index = 1426, + index = 1425, label = "BR + BR <=> BR2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.92e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1700,'cal/mol'), T0=(1,'K')), efficiencies={'BrBr': 14.0, 'C': 1.5, 'FC(F)(F)Br': 3.0, 'O': 5.4, 'O=C=O': 2.3, '[C-]#[O+]': 1.15, '[O][O]': 1.15}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.92e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1700,'cal/mol'), T0=(1,'K')), efficiencies={'BrBr': 14.0, 'C': 1.5, 'FC(F)(F)Br': 3.0, 'O': 5.4, 'O=C=O': 2.3, '[C-]#[O+]': 1.15, '[O][O]': 1.15}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + BR <=> BR2""", ) entry( - index = 1427, + index = 1426, label = "H + BR <=> HBR", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + BR <=> HBR""", ) entry( - index = 1428, + index = 1427, label = "H + CH3BR <=> HBR + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.11e+13,'cm^3/(mol*s)'), n=0, Ea=(5840,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.11e+13,'cm^3/(mol*s)'), n=0, Ea=(5840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3BR <=> HBR + CH3""", ) entry( - index = 1429, + index = 1428, label = "BR2 + CH3 <=> BR + CH3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(-390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(-390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR2 + CH3 <=> BR + CH3BR""", ) entry( - index = 1430, + index = 1429, label = "C2H3BR + H <=> C2H3 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(11950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(11950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR + H <=> C2H3 + HBR""", ) entry( - index = 1431, + index = 1430, label = "BR2 + C2H3 <=> BR + C2H3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-572,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-572,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR2 + C2H3 <=> BR + C2H3BR""", ) entry( - index = 1432, + index = 1431, label = "H + C2H5BR <=> HBR + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H5BR <=> HBR + C2H5""", ) entry( - index = 1433, + index = 1432, label = "BR2 + C2H5 <=> BR + C2H5BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.57e+13,'cm^3/(mol*s)'), n=0, Ea=(-820,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.57e+13,'cm^3/(mol*s)'), n=0, Ea=(-820,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR2 + C2H5 <=> BR + C2H5BR""", ) entry( - index = 1434, + index = 1433, label = "HBR + CH3 <=> BR + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.39e+12,'cm^3/(mol*s)'), n=0, Ea=(-143,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.39e+12,'cm^3/(mol*s)'), n=0, Ea=(-143,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + CH3 <=> BR + CH4""", ) entry( - index = 1435, + index = 1434, label = "HBR + C2H5 <=> BR + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.49, Ea=(-2810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.49, Ea=(-2810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + C2H5 <=> BR + C2H6""", ) entry( - index = 1436, + index = 1435, label = "HBR + CH2OH <=> BR + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-785,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-785,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + CH2OH <=> BR + CH3OH""", ) entry( - index = 1437, + index = 1436, label = "H + CF3BR <=> CF3 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=2.01, Ea=(3280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=2.01, Ea=(3280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CF3BR <=> CF3 + HBR""", ) entry( - index = 1438, + index = 1437, label = "BR2 + CF3 <=> BR + CF3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR2 + CF3 <=> BR + CF3BR""", ) entry( - index = 1439, + index = 1438, label = "CH3 + CF3BR <=> CH3BR + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(277000,'cm^3/(mol*s)'), n=2.05, Ea=(7930,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(277000,'cm^3/(mol*s)'), n=2.05, Ea=(7930,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CF3BR <=> CH3BR + CF3""", ) entry( - index = 1440, + index = 1439, label = "CF3BR <=> CF3 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(62800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(62800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3BR <=> CF3 + BR""", ) entry( - index = 1441, + index = 1440, label = "CF3 + HBR <=> CHF3 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(2560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(2560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + HBR <=> CHF3 + BR""", ) entry( - index = 1442, + index = 1441, label = "BR + HO2 <=> HBR + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.69e+09,'cm^3/(mol*s)'), n=1, Ea=(468,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.69e+09,'cm^3/(mol*s)'), n=1, Ea=(468,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + HO2 <=> HBR + O2""", ) entry( - index = 1443, + index = 1442, label = "HBR + OH <=> BR + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(-310,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(-310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + OH <=> BR + H2O""", ) entry( - index = 1444, + index = 1443, label = "HBR + O <=> BR + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(3060,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(3060,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + O <=> BR + OH""", ) entry( - index = 1445, + index = 1444, label = "HBR + HO2 <=> BR + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(420,'cm^3/(mol*s)'), n=2.93, Ea=(7677,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(420,'cm^3/(mol*s)'), n=2.93, Ea=(7677,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + HO2 <=> BR + H2O2""", ) entry( - index = 1446, + index = 1445, label = "BR + CH2O <=> HBR + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CH2O <=> HBR + HCO""", ) entry( - index = 1447, + index = 1446, label = "CH3 + BR <=> CH2 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(22968,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(22968,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + BR <=> CH2 + HBR""", ) entry( - index = 1448, + index = 1447, label = "CH3BR <=> CH3 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+13,'s^-1'), n=0, Ea=(71700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+13,'s^-1'), n=0, Ea=(71700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3BR <=> CH3 + BR""", ) entry( - index = 1449, + index = 1448, label = "O + BR2 <=> BRO + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(-80,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(-80,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + BR2 <=> BRO + BR""", ) entry( - index = 1450, + index = 1449, label = "O + CF3BR <=> BRO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(13510,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(13510,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CF3BR <=> BRO + CF3""", ) entry( - index = 1451, + index = 1450, label = "CH3BR + O <=> CH3 + BRO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3BR + O <=> CH3 + BRO""", ) entry( - index = 1452, + index = 1451, label = "BRO + HO2 <=> BROH + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+12,'cm^3/(mol*s)'), n=0, Ea=(-990,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+12,'cm^3/(mol*s)'), n=0, Ea=(-990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRO + HO2 <=> BROH + O2""", ) entry( - index = 1453, + index = 1452, label = "BRO + O <=> BR + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.14e+13,'cm^3/(mol*s)'), n=0, Ea=(-460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.14e+13,'cm^3/(mol*s)'), n=0, Ea=(-460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRO + O <=> BR + O2""", ) entry( - index = 1454, + index = 1453, label = "BRO + OH <=> BR + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRO + OH <=> BR + HO2""", ) entry( - index = 1455, + index = 1454, label = "BRO + BRO <=> BR + BR + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRO + BRO <=> BR + BR + O2""", ) entry( - index = 1456, + index = 1455, label = "BRO + BRO <=> BR2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.51e+10,'cm^3/(mol*s)'), n=0, Ea=(-1670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.51e+10,'cm^3/(mol*s)'), n=0, Ea=(-1670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRO + BRO <=> BR2 + O2""", ) entry( - index = 1457, + index = 1456, label = "BRO + CO <=> CO2 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRO + CO <=> CO2 + BR""", ) entry( - index = 1458, + index = 1457, label = "CH4 + BRO <=> CH3 + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7830,'cm^3/(mol*s)'), n=2.71, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7830,'cm^3/(mol*s)'), n=2.71, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + BRO <=> CH3 + BROH""", ) entry( - index = 1459, + index = 1458, label = "CH2O + BRO <=> HCO + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(11100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(11100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + BRO <=> HCO + BROH""", ) entry( - index = 1460, + index = 1459, label = "C2H4 + BRO <=> CH2BR + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + BRO <=> CH2BR + CH2O""", ) entry( - index = 1461, + index = 1460, label = "H + BRO <=> OH + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + BRO <=> OH + BR""", ) entry( - index = 1462, + index = 1461, label = "H + BRO <=> HBR + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + BRO <=> HBR + O""", ) entry( - index = 1463, + index = 1462, label = "CH3BR + OH <=> CH3 + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3BR + OH <=> CH3 + BROH""", ) entry( - index = 1464, + index = 1463, label = "OH + BR2 <=> BROH + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.11e+15,'cm^3/(mol*s)'), n=-0.66, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.11e+15,'cm^3/(mol*s)'), n=-0.66, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + BR2 <=> BROH + BR""", ) entry( - index = 1465, + index = 1464, label = "H + BROH <=> BRO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.91, Ea=(8020,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.91, Ea=(8020,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + BROH <=> BRO + H2""", ) entry( - index = 1466, + index = 1465, label = "H + BROH <=> HBR + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + BROH <=> HBR + OH""", ) entry( - index = 1467, + index = 1466, label = "H + BROH <=> BR + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + BROH <=> BR + H2O""", ) entry( - index = 1468, + index = 1467, label = "HBR + BRO <=> BR + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + BRO <=> BR + BROH""", ) entry( - index = 1469, + index = 1468, label = "O + BROH <=> OH + BRO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + BROH <=> OH + BRO""", ) entry( - index = 1470, + index = 1469, label = "OH + BROH <=> H2O + BRO", degeneracy = 1.0, - kinetics = Arrhenius(A=(190,'cm^3/(mol*s)'), n=3.12, Ea=(-1250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(190,'cm^3/(mol*s)'), n=3.12, Ea=(-1250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + BROH <=> H2O + BRO""", ) entry( - index = 1471, + index = 1470, label = "BROH <=> OH + BR", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(48733,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+22,'cm^3/(mol*s)'), n=-1.52, Ea=(51140,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(48733,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+22,'cm^3/(mol*s)'), n=-1.52, Ea=(51140,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BROH <=> OH + BR""", ) entry( - index = 1472, + index = 1471, label = "HO2 + BROH <=> BRO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.55, Ea=(13100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.55, Ea=(13100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + BROH <=> BRO + H2O2""", ) entry( - index = 1473, + index = 1472, label = "OH + CH3BR <=> H2O + CH2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.6e+07,'cm^3/(mol*s)'), n=1.3, Ea=(500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.6e+07,'cm^3/(mol*s)'), n=1.3, Ea=(500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3BR <=> H2O + CH2BR""", ) entry( - index = 1474, + index = 1473, label = "O + CH3BR <=> CH2BR + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.33, Ea=(4210,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.33, Ea=(4210,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3BR <=> CH2BR + OH""", ) entry( - index = 1475, + index = 1474, label = "CH3 + CH3BR <=> CH4 + CH2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3BR <=> CH4 + CH2BR""", ) entry( - index = 1476, + index = 1475, label = "CH3BR + HO2 <=> CH2BR + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(16700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(16700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3BR + HO2 <=> CH2BR + H2O2""", ) entry( - index = 1477, + index = 1476, label = "CH3BR + BRO <=> CH2BR + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3BR + BRO <=> CH2BR + BROH""", ) entry( - index = 1478, + index = 1477, label = "BR + CH2BR <=> BR2 + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CH2BR <=> BR2 + CH2""", ) entry( - index = 1479, + index = 1478, label = "CH2BR + CH2O <=> CH3BR + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+11,'cm^3/(mol*s)'), n=0, Ea=(6200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+11,'cm^3/(mol*s)'), n=0, Ea=(6200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + CH2O <=> CH3BR + HCO""", ) entry( - index = 1480, + index = 1479, label = "CH2BR + C2H6 <=> CH3BR + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + C2H6 <=> CH3BR + C2H5""", ) entry( - index = 1481, + index = 1480, label = "CH2BR + C2H4 <=> C2H3 + CH3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + C2H4 <=> C2H3 + CH3BR""", ) entry( - index = 1482, + index = 1481, label = "CH2BR + HO2 <=> CH2O + OH + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + HO2 <=> CH2O + OH + BR""", ) entry( - index = 1483, + index = 1482, label = "CH2BR + CH3 <=> C2H5BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+11,'cm^3/(mol*s)'), n=0, Ea=(-4300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+11,'cm^3/(mol*s)'), n=0, Ea=(-4300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H5BR""", ) entry( - index = 1484, + index = 1483, label = "CH2BR + CH3 <=> C2H4 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H4 + HBR""", ) entry( - index = 1485, + index = 1484, label = "CH2BR + CH3 <=> C2H5 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H5 + BR""", ) entry( - index = 1486, + index = 1485, label = "CH2BR + H2 <=> CH3BR + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(13100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(13100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + H2 <=> CH3BR + H""", ) entry( - index = 1487, + index = 1486, label = "CH2BR + HBR <=> CH3BR + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + HBR <=> CH3BR + BR""", ) entry( - index = 1488, + index = 1487, label = "F + HBR <=> HF + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.71e+13,'cm^3/(mol*s)'), n=0, Ea=(165,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.71e+13,'cm^3/(mol*s)'), n=0, Ea=(165,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F + HBR <=> HF + BR""", ) entry( - index = 1489, + index = 1488, label = "BR + CH3CHO <=> HBR + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.83e+12,'cm^3/(mol*s)'), n=0, Ea=(715,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.83e+12,'cm^3/(mol*s)'), n=0, Ea=(715,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CH3CHO <=> HBR + CH3CO""", ) entry( - index = 1490, + index = 1489, label = "BR + CHF2-CF3 <=> HBR + CF3-CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CHF2-CF3 <=> HBR + CF3-CF2""", ) entry( - index = 1491, + index = 1490, label = "BR + HCO <=> HBR + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + HCO <=> HBR + CO""", ) entry( - index = 1492, + index = 1491, label = "BR + CH2F2 <=> HBR + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.38e+13,'cm^3/(mol*s)'), n=0, Ea=(16580,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.38e+13,'cm^3/(mol*s)'), n=0, Ea=(16580,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CH2F2 <=> HBR + CHF2""", ) entry( - index = 1493, + index = 1492, label = "BR + CH3F <=> HBR + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.45e+13,'cm^3/(mol*s)'), n=0, Ea=(16100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.45e+13,'cm^3/(mol*s)'), n=0, Ea=(16100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CH3F <=> HBR + CH2F""", ) entry( - index = 1494, + index = 1493, label = "H2 + BR2 <=> HBR + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+14,'cm^3/(mol*s)'), n=0, Ea=(40540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+14,'cm^3/(mol*s)'), n=0, Ea=(40540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + BR2 <=> HBR + HBR""", ) entry( - index = 1495, + index = 1494, label = "BR + O <=> BRO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + O <=> BRO""", ) entry( - index = 1496, + index = 1495, label = "CH2 + HBR <=> CH2BR + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + HBR <=> CH2BR + H""", ) entry( - index = 1497, + index = 1496, label = "C2H5 + BR <=> C2H5BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + BR <=> C2H5BR""", ) entry( - index = 1498, + index = 1497, label = "C2H5 + BR <=> C2H4 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.11e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.11e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + BR <=> C2H4 + HBR""", ) entry( - index = 1499, + index = 1498, label = "C2H3 + BR <=> C2H3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + BR <=> C2H3BR""", ) entry( - index = 1500, + index = 1499, label = "C2H3BR <=> C2H2 + HBR", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8.2e+18,'cm^3/(mol*s)'), n=0, Ea=(59750,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8.2e+18,'cm^3/(mol*s)'), n=0, Ea=(59750,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR <=> C2H2 + HBR""", ) entry( - index = 1501, + index = 1500, label = "C2H5BR <=> C2H4 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'s^-1'), n=0, Ea=(53000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'s^-1'), n=0, Ea=(53000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5BR <=> C2H4 + HBR""", ) entry( - index = 1502, + index = 1501, label = "CH2BR + O <=> CH2O + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + O <=> CH2O + BR""", ) entry( - index = 1503, + index = 1502, label = "CH2BR + OH <=> CH2O + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + OH <=> CH2O + HBR""", ) entry( - index = 1504, + index = 1503, label = "CH2BR + HO2 <=> CH3BR + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + HO2 <=> CH3BR + O2""", ) entry( - index = 1505, + index = 1504, label = "CH2BR + CHF3 <=> CH3BR + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + CHF3 <=> CH3BR + CF3""", ) entry( - index = 1506, + index = 1505, label = "CH3O + BR <=> CH2O + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + BR <=> CH2O + HBR""", ) entry( - index = 1507, + index = 1506, label = "BR + C2H4 <=> C2H3 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + C2H4 <=> C2H3 + HBR""", ) entry( - index = 1508, + index = 1507, label = "OH + CF3BR <=> CF3 + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CF3BR <=> CF3 + BROH""", ) entry( - index = 1509, + index = 1508, label = "C2H3BR + OH <=> C2H3 + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(26000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(26000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR + OH <=> C2H3 + BROH""", ) entry( - index = 1510, + index = 1509, label = "C2H3BR + OH <=> CH3CHO + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR + OH <=> CH3CHO + BR""", ) entry( - index = 1511, + index = 1510, label = "C2H3BR + O <=> CH3CO + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR + O <=> CH3CO + BR""", ) entry( - index = 1512, + index = 1511, label = "C2H5BR + OH <=> C2H5 + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5BR + OH <=> C2H5 + BROH""", ) entry( - index = 1513, + index = 1512, label = "C2H5BR + CH3 <=> C2H5 + CH3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5BR + CH3 <=> C2H5 + CH3BR""", ) entry( - index = 1514, + index = 1513, label = "C2H3BR + CH3 <=> C2H3 + CH3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR + CH3 <=> C2H3 + CH3BR""", ) entry( - index = 1515, + index = 1514, label = "C2H5BR + CF3 <=> C2H5 + CF3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5BR + CF3 <=> C2H5 + CF3BR""", ) entry( - index = 1516, + index = 1515, label = "C2H3BR + CF3 <=> C2H3 + CF3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR + CF3 <=> C2H3 + CF3BR""", ) entry( - index = 1517, + index = 1516, label = "C2H5BR + O <=> C2H5 + BRO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5BR + O <=> C2H5 + BRO""", ) entry( - index = 1518, + index = 1517, label = "HCO + BRO <=> CO + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + BRO <=> CO + BROH""", ) entry( - index = 1519, + index = 1518, label = "CH3 + BRO <=> CH2O + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + BRO <=> CH2O + HBR""", ) entry( - index = 1520, + index = 1519, label = "CH3O + BRO <=> CH2O + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + BRO <=> CH2O + BROH""", ) entry( - index = 1521, + index = 1520, label = "CH3O + HBR <=> CH3OH + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(485000,'cm^3/(mol*s)'), n=1.9, Ea=(2590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(485000,'cm^3/(mol*s)'), n=1.9, Ea=(2590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + HBR <=> CH3OH + BR""", ) entry( - index = 1522, + index = 1521, label = "BR + CH2 <=> CH + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CH2 <=> CH + HBR""", ) entry( - index = 1523, + index = 1522, label = "F + CH3BR <=> HF + CH2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F + CH3BR <=> HF + CH2BR""", ) entry( - index = 1524, + index = 1523, label = "CF3CCH + HBR <=> BTP", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(51390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(51390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH + HBR <=> BTP""", ) entry( - index = 1525, + index = 1524, label = "BTP <=> CF3CCH2 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(82460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(82460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BTP <=> CF3CCH2 + BR""", ) entry( - index = 1526, + index = 1525, label = "BTP + H <=> CF3CHCH2 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BTP + H <=> CF3CHCH2 + BR""", ) entry( - index = 1527, + index = 1526, label = "BTP + H <=> CF3CHBRCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BTP + H <=> CF3CHBRCH2""", ) entry( - index = 1528, + index = 1527, label = "CF3CHCH2 + BR <=> CF3CHBRCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2630,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHCH2 + BR <=> CF3CHBRCH2""", ) entry( - index = 1529, + index = 1528, label = "BTP + H <=> CF3CCH2 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BTP + H <=> CF3CCH2 + HBR""", ) entry( - index = 1530, + index = 1529, label = "BTP + H <=> C2H3BR + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BTP + H <=> C2H3BR + CF3""", ) entry( - index = 1531, + index = 1530, label = "BTP + H <=> CF3CBRCH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+14,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+14,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BTP + H <=> CF3CBRCH + H2""", ) entry( - index = 1532, + index = 1531, label = "BTP + OH <=> CF3COCH3 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BTP + OH <=> CF3COCH3 + BR""", ) entry( - index = 1533, + index = 1532, label = "CF3CHCH2 + OH <=> CF3COCH3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CF3COCH3 + H""", ) entry( - index = 1534, + index = 1533, label = "BTP + OH <=> CF3CBRCH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(5980,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(5980,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BTP + OH <=> CF3CBRCH + H2O""", ) entry( - index = 1535, + index = 1534, label = "BTP + O <=> CH2CO + CF3 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BTP + O <=> CH2CO + CF3 + BR""", ) entry( - index = 1536, + index = 1535, label = "CF3CHCH2 + H <=> C2H4 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHCH2 + H <=> C2H4 + CF3""", ) entry( - index = 1537, + index = 1536, label = "CF3CHCH2 + H <=> CF3CCH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHCH2 + H <=> CF3CCH2 + H2""", ) entry( - index = 1538, + index = 1537, label = "CF3CHCH2 + O <=> CH3CO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHCH2 + O <=> CH3CO + CF3""", ) entry( - index = 1539, + index = 1538, label = "CF3CHCH2 + OH <=> CH3CHO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CH3CHO + CF3""", ) entry( - index = 1540, + index = 1539, label = "CF3CHCH2 + CH3 <=> C3H6 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHCH2 + CH3 <=> C3H6 + CF3""", ) entry( - index = 1541, + index = 1540, label = "CF3CBRCH <=> CF3CCH + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(7170,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(7170,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CBRCH <=> CF3CCH + BR""", ) entry( - index = 1542, + index = 1541, label = "CF3CCH + H <=> CF3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH + H <=> CF3CCH2""", ) entry( - index = 1543, + index = 1542, label = "CF3CCH2 <=> C2H2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 <=> C2H2 + CF3""", ) entry( - index = 1544, + index = 1543, label = "CF3CCH2 + O2 <=> CF3CCH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 + O2 <=> CF3CCH + HO2""", ) entry( - index = 1545, + index = 1544, label = "CF3CCH2 + H <=> C2H3 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 + H <=> C2H3 + CF3""", ) entry( - index = 1546, + index = 1545, label = "CF3CCH2 + O <=> CH2CO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CH2CO + CF3""", ) entry( - index = 1547, + index = 1546, label = "CF3CCH2 + O <=> CF3CCH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CF3CCH + OH""", ) entry( - index = 1548, + index = 1547, label = "CF3CCH2 + OH <=> CH2CO + CF3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CH2CO + CF3 + H""", ) entry( - index = 1549, + index = 1548, label = "CF3CCH2 + OH <=> CF3CCH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CF3CCH + H2O""", ) entry( - index = 1550, + index = 1549, label = "CF3CCH2 + CH3 <=> CH3CCH2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 + CH3 <=> CH3CCH2 + CF3""", ) entry( - index = 1551, + index = 1550, label = "CF3CCH + H <=> C2H2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH + H <=> C2H2 + CF3""", ) entry( - index = 1552, + index = 1551, label = "CF3CCH + O <=> HCCO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH + O <=> HCCO + CF3""", ) entry( - index = 1553, + index = 1552, label = "CF3CCH + OH <=> CH2CO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH + OH <=> CH2CO + CF3""", ) entry( - index = 1554, + index = 1553, label = "CF3CCH + CH3 <=> pC3H4 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH + CH3 <=> pC3H4 + CF3""", ) entry( - index = 1555, + index = 1554, label = "CH3CO + CF3 <=> CF3COCH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CF3 <=> CF3COCH3""", ) entry( - index = 1556, + index = 1555, label = "CF3COCH3 + H <=> CH2CO + H2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COCH3 + H <=> CH2CO + H2 + CF3""", ) entry( - index = 1557, + index = 1556, label = "CF3COCH3 + OH <=> CH2CO + H2O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COCH3 + OH <=> CH2CO + H2O + CF3""", ) entry( - index = 1558, + index = 1557, label = "BTP + CF3 <=> CF3CBRCH + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(10500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(10500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BTP + CF3 <=> CF3CBRCH + CHF3""", ) entry( - index = 1559, + index = 1558, label = "BTP + CF3 <=> CF3CCH2 + CF3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BTP + CF3 <=> CF3CCH2 + CF3BR""", ) entry( - index = 1560, + index = 1559, label = "BTP + F <=> CF3CBRCH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BTP + F <=> CF3CBRCH + HF""", ) entry( - index = 1561, + index = 1560, label = "CF3BR + CF3 <=> CF3-CF3 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3BR + CF3 <=> CF3-CF3 + BR""", ) entry( - index = 1562, + index = 1561, label = "CF3COCH3 + F <=> HF + CH2CO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COCH3 + F <=> HF + CH2CO + CF3""", ) entry( - index = 1563, + index = 1562, label = "CF3CCH + F <=> CF3 + C2HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH + F <=> CF3 + C2HF""", ) entry( - index = 1564, + index = 1563, label = "C3H8 + F <=> nC3H7 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + F <=> nC3H7 + HF""", ) entry( - index = 1565, + index = 1564, label = "C3H8 + F <=> iC3H7 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + F <=> iC3H7 + HF""", ) entry( - index = 1566, + index = 1565, label = "C3H8 + CF3 <=> nC3H7 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> nC3H7 + CHF3""", ) entry( - index = 1567, + index = 1566, label = "C3H8 + CF3 <=> iC3H7 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> iC3H7 + CHF3""", ) entry( - index = 1568, + index = 1567, label = "C3H8 + CF3-CF2 <=> nC3H7 + CHF2-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> nC3H7 + CHF2-CF3""", ) entry( - index = 1569, + index = 1568, label = "C3H8 + CF3-CF2 <=> iC3H7 + CHF2-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> iC3H7 + CHF2-CF3""", ) entry( - index = 1570, + index = 1569, label = "C3H8 + BR <=> nC3H7 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + BR <=> nC3H7 + HBR""", ) entry( - index = 1571, + index = 1570, label = "C3H8 + BR <=> iC3H7 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(8600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(8600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + BR <=> iC3H7 + HBR""", ) entry( - index = 1572, + index = 1571, label = "C2H5OH + F <=> CH3CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + F <=> CH3CH2O + HF""", ) entry( - index = 1573, + index = 1572, label = "C2H5OH + F <=> CH3CHOH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + F <=> CH3CHOH + HF""", ) entry( - index = 1574, + index = 1573, label = "C2H5OH + F <=> C2H4OH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + F <=> C2H4OH + HF""", ) entry( - index = 1575, + index = 1574, label = "C2H5OH + CF3 <=> CH3CHOH + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CF3 <=> CH3CHOH + CHF3""", ) entry( - index = 1576, + index = 1575, label = "C2H5OH + BR <=> CH3CHOH + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + BR <=> CH3CHOH + HBR""", ) diff --git a/input/kinetics/libraries/CF2BrCl/dictionary.txt b/input/kinetics/libraries/CF2BrCl/dictionary.txt index 391ff2d835..28290012b7 100644 --- a/input/kinetics/libraries/CF2BrCl/dictionary.txt +++ b/input/kinetics/libraries/CF2BrCl/dictionary.txt @@ -2,9 +2,6 @@ H multiplicity 2 1 H u1 p0 c0 -HE -1 He u0 p1 c0 - O2 multiplicity 3 1 O u1 p2 c0 {2,S} @@ -98,37 +95,6 @@ multiplicity 2 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} -OH* -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -N2 -1 N u0 p1 c0 {2,T} -2 N u0 p1 c0 {1,T} - -AR -1 Ar u0 p4 c0 - -CH -multiplicity 2 -1 C u1 p1 c0 {2,S} -2 H u0 p0 c0 {1,S} - -C2H -multiplicity 2 -1 C u0 p0 c0 {2,T} {3,S} -2 C u1 p0 c0 {1,T} -3 H u0 p0 c0 {1,S} - -CH* -multiplicity 2 -1 C u1 p1 c0 {2,S} -2 H u0 p0 c0 {1,S} - -C -1 C u0 p2 c0 - HOCH2O multiplicity 2 1 O u0 p2 c0 {3,S} {6,S} @@ -204,6 +170,21 @@ CH3O2H 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +AR +1 Ar u0 p4 c0 + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C +1 C u0 p2 c0 + C2H6 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} @@ -441,6 +422,12 @@ multiplicity 2 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {1,S} +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + HCCOH 1 O u0 p2 c0 {2,S} {5,S} 2 C u0 p0 c0 {1,S} {3,T} @@ -1470,19 +1457,6 @@ C2H5CHCO 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -SC3H5CO -multiplicity 2 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 C u1 p0 c0 {1,D} {4,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} - IC4H10 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} diff --git a/input/kinetics/libraries/CF2BrCl/reactions.py b/input/kinetics/libraries/CF2BrCl/reactions.py index cf363a7f56..6fe3019d47 100644 --- a/input/kinetics/libraries/CF2BrCl/reactions.py +++ b/input/kinetics/libraries/CF2BrCl/reactions.py @@ -21,7 +21,8 @@ A tentative chemical kinetics model was assembled from existing models and completed with reactions that have been determined in the literature or estimated when necessary. The experimental results were reproduced satisfactorily by the model, and a chemical analysis showed that most of the effects of Halon 1211 on the ignition delay times of C2H4 and C3H8 are due to the -consumption of H radical through the reaction HBr + H ? Br + H2. In the case of methane, \n the CF2 radical promotes the formation of H via CF2 + CH3 -> CH2:CF2 + H, +consumption of H radical through the reaction HBr + H ? Br + H2. In the case of methane, + the CF2 radical promotes the formation of H via CF2 + CH3 -> CH2:CF2 + H, which then promotes the branching reaction H + O2 -> OH + O. The laminar flame speed results can be explained using catalytic cycles involving Br atoms that are similar to those reported in the literature for CF3Br. This study exhibits the need for a better estimation of the chlorine atom chemistry during the combustion of hydrocarbons in the presence of fire suppressants. @@ -31,7 +32,7 @@ index = 0, label = "H + O2 <=> O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.04e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.04e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + O2 <=> O + OH""", ) @@ -39,7 +40,7 @@ index = 1, label = "O + H2 <=> H + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(50800,'cm^3/(mol*s)'), n=2.67, Ea=(6292,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(50800,'cm^3/(mol*s)'), n=2.67, Ea=(6292,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + H2 <=> H + OH""", ) @@ -47,7 +48,7 @@ index = 2, label = "OH + H2 <=> H + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.38e+13,'cm^3/(mol*s)'), n=0, Ea=(6990,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.38e+13,'cm^3/(mol*s)'), n=0, Ea=(6990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + H2 <=> H + H2O""", ) @@ -55,7 +56,7 @@ index = 3, label = "O + H2O <=> OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.97e+06,'cm^3/(mol*s)'), n=2.02, Ea=(13400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.97e+06,'cm^3/(mol*s)'), n=2.02, Ea=(13400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + H2O <=> OH + OH""", ) @@ -63,7 +64,7 @@ index = 4, label = "H2 <=> H + H", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.577e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 12.0, 'O=C=O': 3.8, '[C-]#[O+]': 1.9, '[H][H]': 2.5, '[He]': 0.83}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.577e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 12.0, 'O=C=O': 3.8, '[C-]#[O+]': 1.9, '[H][H]': 2.5, '[He]': 0.83}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 <=> H + H""", ) @@ -71,7 +72,7 @@ index = 5, label = "O + O <=> O2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 12.0, 'O=C=O': 3.8, '[Ar]': 0.83, '[C-]#[O+]': 1.9, '[H][H]': 2.5, '[He]': 0.83}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 12.0, 'O=C=O': 3.8, '[Ar]': 0.83, '[C-]#[O+]': 1.9, '[H][H]': 2.5, '[He]': 0.83}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + O <=> O2""", ) @@ -80,7 +81,7 @@ label = "O + H <=> OH", degeneracy = 1.0, duplicate = True, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 12.0, 'O=C=O': 2.0, '[Ar]': 0.75, '[C-]#[O+]': 1.5, '[H][H]': 2.5, '[He]': 0.75}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 12.0, 'O=C=O': 2.0, '[Ar]': 0.75, '[C-]#[O+]': 1.5, '[H][H]': 2.5, '[He]': 0.75}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + H <=> OH""", ) @@ -88,7 +89,7 @@ index = 7, label = "H + OH <=> H2O", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.5e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 3.65, '[Ar]': 0.38, '[H][H]': 0.73}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.5e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 3.65, '[Ar]': 0.38, '[H][H]': 0.73}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + OH <=> H2O""", ) @@ -96,7 +97,7 @@ index = 8, label = "H + O2 <=> HO2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.65e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.737e+19,'cm^6/(mol^2*s)'), n=-1.23, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.67, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 10.0, 'O=C=O': 3.8, '[Ar]': 0.0, '[C-]#[O+]': 1.9, '[H][H]': 1.3, '[He]': 0.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.65e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.737e+19,'cm^6/(mol^2*s)'), n=-1.23, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.67, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 10.0, 'O=C=O': 3.8, '[Ar]': 0.0, '[C-]#[O+]': 1.9, '[H][H]': 1.3, '[He]': 0.0}), shortDesc = """The chemkin file reaction is H + O2 <=> HO2""", ) @@ -104,7 +105,7 @@ index = 9, label = "H + O2 (+AR) <=> HO2 (+AR)", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.65e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.81e+18,'cm^6/(mol^2*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.7, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.65e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.81e+18,'cm^6/(mol^2*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.7, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is H + O2 (+AR) <=> HO2 (+AR)""", ) @@ -112,7 +113,7 @@ index = 10, label = "H + O2 (+HE) <=> HO2 (+HE)", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.65e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.192e+18,'cm^6/(mol^2*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.59, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.65e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.192e+18,'cm^6/(mol^2*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.59, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is H + O2 (+HE) <=> HO2 (+HE)""", ) @@ -120,7 +121,7 @@ index = 11, label = "HO2 + H <=> OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + H <=> OH + OH""", ) @@ -128,7 +129,7 @@ index = 12, label = "H2 + O2 <=> H + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(517600,'cm^3/(mol*s)'), n=2.433, Ea=(53502,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(517600,'cm^3/(mol*s)'), n=2.433, Ea=(53502,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + O2 <=> H + HO2""", ) @@ -136,7 +137,7 @@ index = 13, label = "HO2 + O <=> OH + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.25e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + O <=> OH + O2""", ) @@ -144,7 +145,7 @@ index = 14, label = "HO2 + OH <=> H2O + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.456e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.456e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + OH <=> H2O + O2""", ) @@ -153,7 +154,7 @@ label = "HO2 + HO2 <=> H2O2 + O2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + HO2 <=> H2O2 + O2""", ) @@ -161,7 +162,7 @@ index = 16, label = "H2O2 (+H2O) <=> OH + OH (+H2O)", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.865e+25,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.51, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.865e+25,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.51, T3=(1e-30,'K'), T1=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is H2O2 (+H2O) <=> OH + OH (+H2O)""", ) @@ -169,7 +170,7 @@ index = 17, label = "H2O2 <=> OH + OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'N#N': 1.5, 'O': 0.0, 'O=C=O': 1.6, 'OO': 7.7, '[C-]#[O+]': 2.8, '[H][H]': 3.7, '[He]': 0.65, '[O][O]': 1.2}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'N#N': 1.5, 'O': 0.0, 'O=C=O': 1.6, 'OO': 7.7, '[C-]#[O+]': 2.8, '[H][H]': 3.7, '[He]': 0.65, '[O][O]': 1.2}), shortDesc = """The chemkin file reaction is H2O2 <=> OH + OH""", ) @@ -177,7 +178,7 @@ index = 18, label = "H2O2 + H <=> H2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + H <=> H2O + OH""", ) @@ -185,7 +186,7 @@ index = 19, label = "H2O2 + H <=> H2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.15e+10,'cm^3/(mol*s)'), n=1, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.15e+10,'cm^3/(mol*s)'), n=1, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + H <=> H2 + HO2""", ) @@ -193,7 +194,7 @@ index = 20, label = "H2O2 + O <=> OH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + O <=> OH + HO2""", ) @@ -202,7 +203,7 @@ label = "H2O2 + OH <=> H2O + HO2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7269,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7269,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + OH <=> H2O + HO2""", ) @@ -210,7 +211,7 @@ index = 22, label = "CO + O <=> CO2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0, '[He]': 0.7}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + O <=> CO2""", ) @@ -218,7 +219,7 @@ index = 23, label = "CO + O2 <=> CO2 + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + O2 <=> CO2 + O""", ) @@ -227,7 +228,7 @@ label = "CO + OH <=> CO2 + H", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(70150,'cm^3/(mol*s)'), n=2.053, Ea=(-355.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.8,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(70150,'cm^3/(mol*s)'), n=2.053, Ea=(-355.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.8,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + OH <=> CO2 + H""", ) @@ -235,7 +236,7 @@ index = 25, label = "CO + HO2 <=> CO2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + HO2 <=> CO2 + OH""", ) @@ -243,7 +244,7 @@ index = 26, label = "HCO <=> H + CO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0.66, Ea=(14870,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 12.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0.66, Ea=(14870,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 12.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO <=> H + CO""", ) @@ -251,7 +252,7 @@ index = 27, label = "HCO + O2 <=> CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.58e+12,'cm^3/(mol*s)'), n=0, Ea=(410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.58e+12,'cm^3/(mol*s)'), n=0, Ea=(410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + O2 <=> CO + HO2""", ) @@ -259,7 +260,7 @@ index = 28, label = "HCO + H <=> CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + H <=> CO + H2""", ) @@ -267,7 +268,7 @@ index = 29, label = "HCO + O <=> CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + O <=> CO + OH""", ) @@ -275,7 +276,7 @@ index = 30, label = "HCO + O <=> CO2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + O <=> CO2 + H""", ) @@ -283,7 +284,7 @@ index = 31, label = "HCO + OH <=> CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.02e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.02e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + OH <=> CO + H2O""", ) @@ -292,7 +293,7 @@ label = "HCO + HO2 => CO2 + H + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + HO2 => CO2 + H + OH""", ) @@ -301,7 +302,7 @@ label = "HCO + HCO => H2 + CO + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + HCO => H2 + CO + CO""", ) @@ -309,7 +310,7 @@ index = 34, label = "HCO + CH3 <=> CH4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH3 <=> CH4 + CO""", ) @@ -317,7 +318,7 @@ index = 35, label = "CH2O + O2 <=> HCO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.07e+15,'cm^3/(mol*s)'), n=0, Ea=(53420,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.07e+15,'cm^3/(mol*s)'), n=0, Ea=(53420,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + O2 <=> HCO + HO2""", ) @@ -325,7 +326,7 @@ index = 36, label = "HCO + O2 <=> O2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + O2 <=> O2CHO""", ) @@ -333,7 +334,7 @@ index = 37, label = "CH2O + O2CHO <=> HCO + HO2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.99e+12,'cm^3/(mol*s)'), n=0, Ea=(11660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.99e+12,'cm^3/(mol*s)'), n=0, Ea=(11660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + O2CHO <=> HCO + HO2CHO""", ) @@ -341,7 +342,7 @@ index = 38, label = "OCHO + OH <=> HO2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OCHO + OH <=> HO2CHO""", ) @@ -349,7 +350,7 @@ index = 39, label = "H + CO2 <=> OCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+13,'cm^3/(mol*s)'), n=0, Ea=(29000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+13,'cm^3/(mol*s)'), n=0, Ea=(29000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CO2 <=> OCHO""", ) @@ -357,19682 +358,19480 @@ index = 40, label = "HCO + HCO <=> CH2O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + HCO <=> CH2O + CO""", ) -# entry( -# index = 41, -# label = "H + O <=> OH*", -# degeneracy = 1.0, -# duplicate = True, -# kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.5e+13,'cm^6/(mol^2*s)'), n=0, Ea=(5975,'cal/mol'), T0=(1,'K')), efficiencies={'N#N': 0.4, 'O': 6.5, '[Ar]': 0.35, '[H][H]': 1.0, '[O][O]': 0.4}), -# shortDesc = """The chemkin file reaction is H + O <=> OH*""", -# ) - -# entry( -# index = 42, -# label = "OH* + H2O <=> OH + H2O", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(5.93e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-860,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is OH* + H2O <=> OH + H2O""", -# ) - -# entry( -# index = 43, -# label = "OH* + H2 <=> OH + H2", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(2.95e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-444,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is OH* + H2 <=> OH + H2""", -# ) - -# entry( -# index = 44, -# label = "OH* + N2 <=> OH + N2", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.5, Ea=(-1242,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is OH* + N2 <=> OH + N2""", -# ) - -# entry( -# index = 45, -# label = "OH* + OH <=> OH + OH", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(6.01e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-764,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is OH* + OH <=> OH + OH""", -# ) - -# entry( -# index = 46, -# label = "OH* + H <=> OH + H", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(1.31e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-167,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is OH* + H <=> OH + H""", -# ) - -# entry( -# index = 47, -# label = "OH* + AR <=> OH + AR", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(1.69e+12,'cm^3/(mol*s)'), n=0, Ea=(4135,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is OH* + AR <=> OH + AR""", -# ) - -# entry( -# index = 48, -# label = "OH* <=> OH", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(1.45e+06,'s^-1'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is OH* <=> OH""", -# ) - -# entry( -# index = 49, -# label = "OH* + O2 <=> OH + O2", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-478,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is OH* + O2 <=> OH + O2""", -# ) - -# entry( -# index = 50, -# label = "OH* + CO2 <=> OH + CO2", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(2.75e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-968,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is OH* + CO2 <=> OH + CO2""", -# ) - -# entry( -# index = 51, -# label = "OH* + CO <=> OH + CO", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(3.23e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-787,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is OH* + CO <=> OH + CO""", -# ) - -# entry( -# index = 52, -# label = "OH* + CH4 <=> OH + CH4", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(3.36e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-635,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is OH* + CH4 <=> OH + CH4""", -# ) - -# entry( -# index = 53, -# label = "CH + O2 <=> CO + OH*", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(4.04e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is CH + O2 <=> CO + OH*""", -# ) - -# entry( -# index = 54, -# label = "C2H + O <=> CO + CH*", -# degeneracy = 1.0, -# duplicate = True, -# kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), -# shortDesc = """The chemkin file reaction is C2H + O <=> CO + CH*""", -# ) - -# entry( -# index = 55, -# label = "C + H <=> CH*", -# degeneracy = 1.0, -# kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=0, Ea=(6940,'cal/mol'), T0=(1,'K')), efficiencies={}), -# shortDesc = """The chemkin file reaction is C + H <=> CH*""", -# ) - -# entry( -# index = 56, -# label = "C2H + O2 <=> CO2 + CH*", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(2.17e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is C2H + O2 <=> CO2 + CH*""", -# ) - -# entry( -# index = 57, -# label = "CH* + AR <=> CH + AR", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is CH* + AR <=> CH + AR""", -# ) - -# entry( -# index = 58, -# label = "CH* + H2O <=> CH + H2O", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is CH* + H2O <=> CH + H2O""", -# ) - -# entry( -# index = 59, -# label = "CH* + CO <=> CH + CO", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(2.44e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is CH* + CO <=> CH + CO""", -# ) - -# entry( -# index = 60, -# label = "CH* + CO2 <=> CH + CO2", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(0.241,'cm^3/(mol*s)'), n=4.3, Ea=(-1694,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is CH* + CO2 <=> CH + CO2""", -# ) - -# entry( -# index = 61, -# label = "CH* + O2 <=> CH + O2", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(2.48e+06,'cm^3/(mol*s)'), n=2.14, Ea=(-1720,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is CH* + O2 <=> CH + O2""", -# ) - -# entry( -# index = 62, -# label = "CH* + H2 <=> CH + H2", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(1.47e+14,'cm^3/(mol*s)'), n=0, Ea=(1361,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is CH* + H2 <=> CH + H2""", -# ) - -# entry( -# index = 63, -# label = "CH* + CH4 <=> CH + CH4", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(1.73e+13,'cm^3/(mol*s)'), n=0, Ea=(167,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is CH* + CH4 <=> CH + CH4""", -# ) - -# entry( -# index = 64, -# label = "CH* <=> CH", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(1.86e+06,'s^-1'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is CH* <=> CH""", -# ) - -# entry( -# index = 65, -# label = "CH* + N2 <=> CH + N2", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(303,'cm^3/(mol*s)'), n=3.4, Ea=(-381,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is CH* + N2 <=> CH + N2""", -# ) - entry( - index = 66, + index = 41, label = "HCO + H <=> CH2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is HCO + H <=> CH2O""", ) entry( - index = 67, + index = 42, label = "CO + H2 <=> CH2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84348,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84348,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is CO + H2 <=> CH2O""", ) entry( - index = 68, + index = 43, label = "CH2O + OH <=> HCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.82e+07,'cm^3/(mol*s)'), n=1.63, Ea=(-1055,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.82e+07,'cm^3/(mol*s)'), n=1.63, Ea=(-1055,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + OH <=> HCO + H2O""", ) entry( - index = 69, + index = 44, label = "CH2O + H <=> HCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.74e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.74e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + H <=> HCO + H2""", ) entry( - index = 70, + index = 45, label = "CH2O + O <=> HCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.26e+09,'cm^3/(mol*s)'), n=1.15, Ea=(2260,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.26e+09,'cm^3/(mol*s)'), n=1.15, Ea=(2260,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + O <=> HCO + OH""", ) entry( - index = 71, + index = 46, label = "CH2O + CH3 <=> HCO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(38.3,'cm^3/(mol*s)'), n=3.36, Ea=(4312,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(38.3,'cm^3/(mol*s)'), n=3.36, Ea=(4312,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CH3 <=> HCO + CH4""", ) entry( - index = 72, + index = 47, label = "CH2O + HO2 <=> HCO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(18800,'cm^3/(mol*s)'), n=2.7, Ea=(11520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(18800,'cm^3/(mol*s)'), n=2.7, Ea=(11520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + HO2 <=> HCO + H2O2""", ) entry( - index = 73, + index = 48, label = "CH2O + OH <=> HOCH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+15,'cm^3/(mol*s)'), n=-1.1, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+15,'cm^3/(mol*s)'), n=-1.1, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + OH <=> HOCH2O""", ) entry( - index = 74, + index = 49, label = "HOCH2O <=> HOCHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCH2O <=> HOCHO + H""", ) entry( - index = 75, + index = 50, label = "HOCHO <=> CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+12,'s^-1'), n=0, Ea=(60470,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.45e+12,'s^-1'), n=0, Ea=(60470,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO <=> CO + H2O""", ) entry( - index = 76, + index = 51, label = "HOCHO <=> CO2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.95e+09,'s^-1'), n=0, Ea=(48520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.95e+09,'s^-1'), n=0, Ea=(48520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO <=> CO2 + H2""", ) entry( - index = 77, + index = 52, label = "OCHO + HO2 <=> HOCHO + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+10,'cm^3/(mol*s)'), n=0, Ea=(-3275,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+10,'cm^3/(mol*s)'), n=0, Ea=(-3275,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OCHO + HO2 <=> HOCHO + O2""", ) entry( - index = 78, + index = 53, label = "HOCHO + OH => H2O + CO2 + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.62e+06,'cm^3/(mol*s)'), n=2.06, Ea=(916,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.62e+06,'cm^3/(mol*s)'), n=2.06, Ea=(916,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + OH => H2O + CO2 + H""", ) entry( - index = 79, + index = 54, label = "HOCHO + OH => H2O + CO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.85e+07,'cm^3/(mol*s)'), n=1.51, Ea=(-962,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.85e+07,'cm^3/(mol*s)'), n=1.51, Ea=(-962,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + OH => H2O + CO + OH""", ) entry( - index = 80, + index = 55, label = "HOCHO + H => H2 + CO2 + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.24e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4868,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.24e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4868,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + H => H2 + CO2 + H""", ) entry( - index = 81, + index = 56, label = "HOCHO + H => H2 + CO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(2988,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(2988,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + H => H2 + CO + OH""", ) entry( - index = 82, + index = 57, label = "HOCHO + CH3 => CH4 + CO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.9e-07,'cm^3/(mol*s)'), n=5.8, Ea=(2200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e-07,'cm^3/(mol*s)'), n=5.8, Ea=(2200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + CH3 => CH4 + CO + OH""", ) entry( - index = 83, + index = 58, label = "OCHO + H2O2 <=> HOCHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OCHO + H2O2 <=> HOCHO + HO2""", ) entry( - index = 84, + index = 59, label = "HOCHO + HO2 => H2O2 + CO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + HO2 => H2O2 + CO + OH""", ) entry( - index = 85, + index = 60, label = "HOCHO + O => CO + OH + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.77e+18,'cm^3/(mol*s)'), n=-1.9, Ea=(2975,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.77e+18,'cm^3/(mol*s)'), n=-1.9, Ea=(2975,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + O => CO + OH + OH""", ) entry( - index = 86, + index = 61, label = "CH2O + OCHO <=> HOCHO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(13600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(13600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + OCHO <=> HOCHO + HCO""", ) entry( - index = 87, + index = 62, label = "CH3O <=> CH2O + H", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.8e+13,'s^-1'), n=0, Ea=(26170,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.867e+25,'cm^3/(mol*s)'), n=-3, Ea=(24307,'cal/mol'), T0=(1,'K')), alpha=0.9, T3=(2500,'K'), T1=(1300,'K'), T2=(1e+99,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.8e+13,'s^-1'), n=0, Ea=(26170,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.867e+25,'cm^3/(mol*s)'), n=-3, Ea=(24307,'cal/mol'), T0=(1,'K')), alpha=0.9, T3=(2500,'K'), T1=(1300,'K'), T2=(1e+99,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3O <=> CH2O + H""", ) entry( - index = 88, + index = 63, label = "CH3O + O2 <=> CH2O + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.38e-19,'cm^3/(mol*s)'), n=9.5, Ea=(-5501,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.38e-19,'cm^3/(mol*s)'), n=9.5, Ea=(-5501,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + O2 <=> CH2O + HO2""", ) entry( - index = 89, + index = 64, label = "CH2O + CH3O <=> CH3OH + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(2294,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(2294,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CH3O <=> CH3OH + HCO""", ) entry( - index = 90, + index = 65, label = "CH3 + CH3OH <=> CH4 + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(6935,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(6935,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3OH <=> CH4 + CH3O""", ) entry( - index = 91, + index = 66, label = "CH3O + CH3 <=> CH2O + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH3 <=> CH2O + CH4""", ) entry( - index = 92, + index = 67, label = "CH3O + H <=> CH2O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + H <=> CH2O + H2""", ) entry( - index = 93, + index = 68, label = "CH3O + HO2 <=> CH2O + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + HO2 <=> CH2O + H2O2""", ) entry( - index = 94, + index = 69, label = "CH2O + H <=> CH2OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2O + H <=> CH2OH""", ) entry( - index = 95, + index = 70, label = "CH2OH + O2 <=> CH2O + HO2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.51e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.41e+14,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.51e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.41e+14,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + O2 <=> CH2O + HO2""", ) entry( - index = 96, + index = 71, label = "CH2OH + H <=> CH2O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + H <=> CH2O + H2""", ) entry( - index = 97, + index = 72, label = "CH2OH + HO2 <=> CH2O + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + HO2 <=> CH2O + H2O2""", ) entry( - index = 98, + index = 73, label = "CH2OH + HCO <=> CH2O + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + HCO <=> CH2O + CH2O""", ) entry( - index = 99, + index = 74, label = "CH2OH + CH3O <=> CH2O + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CH3O <=> CH2O + CH3OH""", ) entry( - index = 100, + index = 75, label = "CH3OH + HCO <=> CH2OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(9630,'cm^3/(mol*s)'), n=2.9, Ea=(13110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9630,'cm^3/(mol*s)'), n=2.9, Ea=(13110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + HCO <=> CH2OH + CH2O""", ) entry( - index = 101, + index = 76, label = "OH + CH2OH <=> H2O + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH2OH <=> H2O + CH2O""", ) entry( - index = 102, + index = 77, label = "O + CH2OH <=> OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2OH <=> OH + CH2O""", ) entry( - index = 103, + index = 78, label = "CH2OH + CH2OH <=> CH2O + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CH2OH <=> CH2O + CH3OH""", ) entry( - index = 104, + index = 79, label = "CH2OH + HO2 <=> HOCH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + HO2 <=> HOCH2O + OH""", ) entry( - index = 105, + index = 80, label = "CH3OH <=> CH3 + OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.084e+18,'s^-1'), n=-0.615, Ea=(92540.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+43,'cm^3/(mol*s)'), n=-6.995, Ea=(97992.2,'cal/mol'), T0=(1,'K')), alpha=-0.4748, T3=(35580,'K'), T1=(1116,'K'), T2=(9023,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.084e+18,'s^-1'), n=-0.615, Ea=(92540.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+43,'cm^3/(mol*s)'), n=-6.995, Ea=(97992.2,'cal/mol'), T0=(1,'K')), alpha=-0.4748, T3=(35580,'K'), T1=(1116,'K'), T2=(9023,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3OH <=> CH3 + OH""", ) entry( - index = 106, + index = 81, label = "CH3OH <=> CH2(S) + H2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.121e+18,'s^-1'), n=-1.017, Ea=(91712,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.43e+47,'cm^3/(mol*s)'), n=-8.227, Ea=(99417.1,'cal/mol'), T0=(1,'K')), alpha=2.545, T3=(3290,'K'), T1=(47320,'K'), T2=(47110,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.121e+18,'s^-1'), n=-1.017, Ea=(91712,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.43e+47,'cm^3/(mol*s)'), n=-8.227, Ea=(99417.1,'cal/mol'), T0=(1,'K')), alpha=2.545, T3=(3290,'K'), T1=(47320,'K'), T2=(47110,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3OH <=> CH2(S) + H2O""", ) entry( - index = 107, + index = 82, label = "CH3OH <=> CH2OH + H", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(0.007896,'s^-1'), n=5.038, Ea=(84467.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.39e+42,'cm^3/(mol*s)'), n=-7.244, Ea=(105230,'cal/mol'), T0=(1,'K')), alpha=-73.91, T3=(37050,'K'), T1=(41500,'K'), T2=(5220,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(0.007896,'s^-1'), n=5.038, Ea=(84467.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.39e+42,'cm^3/(mol*s)'), n=-7.244, Ea=(105230,'cal/mol'), T0=(1,'K')), alpha=-73.91, T3=(37050,'K'), T1=(41500,'K'), T2=(5220,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3OH <=> CH2OH + H""", ) entry( - index = 108, + index = 83, label = "CH3OH + H <=> CH2OH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(307000,'cm^3/(mol*s)'), n=2.55, Ea=(5440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(307000,'cm^3/(mol*s)'), n=2.55, Ea=(5440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + H <=> CH2OH + H2""", ) entry( - index = 109, + index = 84, label = "CH3OH + H <=> CH3O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(199000,'cm^3/(mol*s)'), n=2.56, Ea=(10300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(199000,'cm^3/(mol*s)'), n=2.56, Ea=(10300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + H <=> CH3O + H2""", ) entry( - index = 110, + index = 85, label = "CH3OH + O <=> CH2OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3080,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3080,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + O <=> CH2OH + OH""", ) entry( - index = 111, + index = 86, label = "CH3OH + OH <=> CH2OH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(30800,'cm^3/(mol*s)'), n=2.65, Ea=(-806.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(30800,'cm^3/(mol*s)'), n=2.65, Ea=(-806.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + OH <=> CH2OH + H2O""", ) entry( - index = 112, + index = 87, label = "CH3OH + OH <=> CH3O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(150,'cm^3/(mol*s)'), n=3.03, Ea=(-763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(150,'cm^3/(mol*s)'), n=3.03, Ea=(-763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + OH <=> CH3O + H2O""", ) entry( - index = 113, + index = 88, label = "CH3OH + O2 <=> CH2OH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(44900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(44900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + O2 <=> CH2OH + HO2""", ) entry( - index = 114, + index = 89, label = "CH3OH + HO2 <=> CH2OH + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(10800,'cm^3/(mol*s)'), n=2.55, Ea=(10530,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(10800,'cm^3/(mol*s)'), n=2.55, Ea=(10530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + HO2 <=> CH2OH + H2O2""", ) entry( - index = 115, + index = 90, label = "CH3OH + CH3 <=> CH2OH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(31.9,'cm^3/(mol*s)'), n=3.17, Ea=(7172,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(31.9,'cm^3/(mol*s)'), n=3.17, Ea=(7172,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH3 <=> CH2OH + CH4""", ) entry( - index = 116, + index = 91, label = "CH3O + CH3OH <=> CH2OH + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(4074,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(4074,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH3OH <=> CH2OH + CH3OH""", ) entry( - index = 117, + index = 92, label = "CH3O + CH3O <=> CH3OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH3O <=> CH3OH + CH2O""", ) entry( - index = 118, + index = 93, label = "CH3 + H <=> CH4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.27e+16,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.477e+33,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.27e+16,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.477e+33,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is CH3 + H <=> CH4""", ) entry( - index = 119, + index = 94, label = "CH4 + H <=> CH3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(614000,'cm^3/(mol*s)'), n=2.5, Ea=(9587,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(614000,'cm^3/(mol*s)'), n=2.5, Ea=(9587,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + H <=> CH3 + H2""", ) entry( - index = 120, + index = 95, label = "CH4 + OH <=> CH3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(58300,'cm^3/(mol*s)'), n=2.6, Ea=(2190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(58300,'cm^3/(mol*s)'), n=2.6, Ea=(2190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + OH <=> CH3 + H2O""", ) entry( - index = 121, + index = 96, label = "CH4 + O <=> CH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + O <=> CH3 + OH""", ) entry( - index = 122, + index = 97, label = "CH4 + HO2 <=> CH3 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(16.95,'cm^3/(mol*s)'), n=3.74, Ea=(21010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(16.95,'cm^3/(mol*s)'), n=3.74, Ea=(21010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + HO2 <=> CH3 + H2O2""", ) entry( - index = 123, + index = 98, label = "CH4 + CH2 <=> CH3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CH2 <=> CH3 + CH3""", ) entry( - index = 124, + index = 99, label = "CH3 + OH <=> CH2(S) + H2O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.936e+14,'cm^3/(mol*s)'), n=-0.669, Ea=(-445.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.207e+15,'cm^3/(mol*s)'), n=-0.778, Ea=(-175.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.282e+17,'cm^3/(mol*s)'), n=-1.518, Ea=(1772,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.788e+23,'cm^3/(mol*s)'), n=-3.155, Ea=(7003,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.433e+19,'cm^3/(mol*s)'), n=-1.962, Ea=(8244,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.936e+14,'cm^3/(mol*s)'), n=-0.669, Ea=(-445.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.207e+15,'cm^3/(mol*s)'), n=-0.778, Ea=(-175.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.282e+17,'cm^3/(mol*s)'), n=-1.518, Ea=(1772,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.788e+23,'cm^3/(mol*s)'), n=-3.155, Ea=(7003,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.433e+19,'cm^3/(mol*s)'), n=-1.962, Ea=(8244,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + OH <=> CH2(S) + H2O""", ) entry( - index = 125, + index = 100, label = "CH3 + OH <=> CH2O + H2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(350200,'cm^3/(mol*s)'), n=1.441, Ea=(-3244,'cal/mol'), T0=(1,'K')), Arrhenius(A=(885400,'cm^3/(mol*s)'), n=1.327, Ea=(-2975,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+07,'cm^3/(mol*s)'), n=0.973, Ea=(-2010,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.374e+09,'cm^3/(mol*s)'), n=0.287, Ea=(280,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.494e+18,'cm^3/(mol*s)'), n=-2.199, Ea=(9769,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(350200,'cm^3/(mol*s)'), n=1.441, Ea=(-3244,'cal/mol'), T0=(1,'K')), Arrhenius(A=(885400,'cm^3/(mol*s)'), n=1.327, Ea=(-2975,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+07,'cm^3/(mol*s)'), n=0.973, Ea=(-2010,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.374e+09,'cm^3/(mol*s)'), n=0.287, Ea=(280,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.494e+18,'cm^3/(mol*s)'), n=-2.199, Ea=(9769,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + OH <=> CH2O + H2""", ) entry( - index = 126, + index = 101, label = "CH3 + OH <=> CH2OH + H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.621e+10,'cm^3/(mol*s)'), n=0.965, Ea=(3214,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.807e+10,'cm^3/(mol*s)'), n=0.95, Ea=(3247,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.686e+10,'cm^3/(mol*s)'), n=0.833, Ea=(3566,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.525e+13,'cm^3/(mol*s)'), n=0.134, Ea=(5641,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.59e+14,'cm^3/(mol*s)'), n=-0.186, Ea=(8601,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.621e+10,'cm^3/(mol*s)'), n=0.965, Ea=(3214,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.807e+10,'cm^3/(mol*s)'), n=0.95, Ea=(3247,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.686e+10,'cm^3/(mol*s)'), n=0.833, Ea=(3566,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.525e+13,'cm^3/(mol*s)'), n=0.134, Ea=(5641,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.59e+14,'cm^3/(mol*s)'), n=-0.186, Ea=(8601,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + OH <=> CH2OH + H""", ) entry( - index = 127, + index = 102, label = "CH3 + OH <=> H + CH3O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.186e+09,'cm^3/(mol*s)'), n=1.016, Ea=(11940,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.188e+09,'cm^3/(mol*s)'), n=1.016, Ea=(11940,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.23e+09,'cm^3/(mol*s)'), n=1.011, Ea=(11950,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.798e+09,'cm^3/(mol*s)'), n=0.965, Ea=(12060,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.242e+10,'cm^3/(mol*s)'), n=0.551, Ea=(13070,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.186e+09,'cm^3/(mol*s)'), n=1.016, Ea=(11940,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.188e+09,'cm^3/(mol*s)'), n=1.016, Ea=(11940,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.23e+09,'cm^3/(mol*s)'), n=1.011, Ea=(11950,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.798e+09,'cm^3/(mol*s)'), n=0.965, Ea=(12060,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.242e+10,'cm^3/(mol*s)'), n=0.551, Ea=(13070,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + OH <=> H + CH3O""", ) entry( - index = 128, + index = 103, label = "CH3 + OH <=> HCOH + H2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.674e+08,'cm^3/(mol*s)'), n=0.787, Ea=(-3046,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.115e+09,'cm^3/(mol*s)'), n=0.63, Ea=(-2669,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.557e+11,'cm^3/(mol*s)'), n=0.156, Ea=(-1368,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.704e+21,'cm^3/(mol*s)'), n=-2.641, Ea=(6412,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.25e+20,'cm^3/(mol*s)'), n=-2.402, Ea=(9639,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.674e+08,'cm^3/(mol*s)'), n=0.787, Ea=(-3046,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.115e+09,'cm^3/(mol*s)'), n=0.63, Ea=(-2669,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.557e+11,'cm^3/(mol*s)'), n=0.156, Ea=(-1368,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.704e+21,'cm^3/(mol*s)'), n=-2.641, Ea=(6412,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.25e+20,'cm^3/(mol*s)'), n=-2.402, Ea=(9639,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + OH <=> HCOH + H2""", ) entry( - index = 129, + index = 104, label = "HCOH + OH <=> HCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCOH + OH <=> HCO + H2O""", ) entry( - index = 130, + index = 105, label = "HCOH + H <=> CH2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCOH + H <=> CH2O + H""", ) entry( - index = 131, + index = 106, label = "HCOH + O => CO2 + H + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCOH + O => CO2 + H + H""", ) entry( - index = 132, + index = 107, label = "HCOH + O => CO + OH + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCOH + O => CO + OH + H""", ) entry( - index = 133, + index = 108, label = "HCOH + O2 => CO2 + H + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCOH + O2 => CO2 + H + OH""", ) entry( - index = 134, + index = 109, label = "HCOH + O2 <=> CO2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCOH + O2 <=> CO2 + H2O""", ) entry( - index = 135, + index = 110, label = "CH3 + HO2 <=> CH3O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0.269, Ea=(-687.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0.269, Ea=(-687.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", ) entry( - index = 136, + index = 111, label = "CH3 + HO2 <=> CH4 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(116000,'cm^3/(mol*s)'), n=2.23, Ea=(-3022,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(116000,'cm^3/(mol*s)'), n=2.23, Ea=(-3022,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH4 + O2""", ) entry( - index = 137, + index = 112, label = "CH3 + O <=> CH2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.54e+13,'cm^3/(mol*s)'), n=0.05, Ea=(-136,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.54e+13,'cm^3/(mol*s)'), n=0.05, Ea=(-136,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + O <=> CH2O + H""", ) entry( - index = 138, + index = 113, label = "CH3 + O2 <=> CH3O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.546e+12,'cm^3/(mol*s)'), n=0, Ea=(28320,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.546e+12,'cm^3/(mol*s)'), n=0, Ea=(28320,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + O2 <=> CH3O + O""", ) entry( - index = 139, + index = 114, label = "CH3 + O2 <=> CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.641,'cm^3/(mol*s)'), n=3.283, Ea=(8105,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.641,'cm^3/(mol*s)'), n=3.283, Ea=(8105,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + O2 <=> CH2O + OH""", ) entry( - index = 140, + index = 115, label = "CH3 + O2 <=> CH3O2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(7.812e+09,'cm^3/(mol*s)'), n=0.9, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.85e+24,'cm^6/(mol^2*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1000,'K'), T1=(70,'K'), T2=(1700,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(7.812e+09,'cm^3/(mol*s)'), n=0.9, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.85e+24,'cm^6/(mol^2*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1000,'K'), T1=(70,'K'), T2=(1700,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3 + O2 <=> CH3O2""", ) entry( - index = 141, + index = 116, label = "CH3O2 + CH2O <=> CH3O2H + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.99e+12,'cm^3/(mol*s)'), n=0, Ea=(11660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.99e+12,'cm^3/(mol*s)'), n=0, Ea=(11660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH2O <=> CH3O2H + HCO""", ) entry( - index = 142, + index = 117, label = "CH4 + CH3O2 <=> CH3 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.96,'cm^3/(mol*s)'), n=3.77, Ea=(17810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.96,'cm^3/(mol*s)'), n=3.77, Ea=(17810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CH3O2 <=> CH3 + CH3O2H""", ) entry( - index = 143, + index = 118, label = "CH3OH + CH3O2 <=> CH2OH + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(13710,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(13710,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH3O2 <=> CH2OH + CH3O2H""", ) entry( - index = 144, + index = 119, label = "CH3O2 + CH3 <=> CH3O + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.08e+12,'cm^3/(mol*s)'), n=0, Ea=(-1411,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.08e+12,'cm^3/(mol*s)'), n=0, Ea=(-1411,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH3 <=> CH3O + CH3O""", ) entry( - index = 145, + index = 120, label = "CH3O2 + HO2 <=> CH3O2H + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.47e+11,'cm^3/(mol*s)'), n=0, Ea=(-1570,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.47e+11,'cm^3/(mol*s)'), n=0, Ea=(-1570,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + HO2 <=> CH3O2H + O2""", ) entry( - index = 146, + index = 121, label = "CH3O2 + CH3O2 => CH2O + CH3OH + O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.11e+14,'cm^3/(mol*s)'), n=-1.61, Ea=(-1051,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.11e+14,'cm^3/(mol*s)'), n=-1.61, Ea=(-1051,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH3O2 => CH2O + CH3OH + O2""", ) entry( - index = 147, + index = 122, label = "CH3O2 + CH3O2 => O2 + CH3O + CH3O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH3O2 => O2 + CH3O + CH3O""", ) entry( - index = 148, + index = 123, label = "CH3O2 + H <=> CH3O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + H <=> CH3O + OH""", ) entry( - index = 149, + index = 124, label = "CH3O2 + O <=> CH3O + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + O <=> CH3O + O2""", ) entry( - index = 150, + index = 125, label = "CH3O2 + OH <=> CH3OH + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + OH <=> CH3OH + O2""", ) entry( - index = 151, + index = 126, label = "CH3O2H <=> CH3O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.31e+14,'s^-1'), n=0, Ea=(42300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.31e+14,'s^-1'), n=0, Ea=(42300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2H <=> CH3O + OH""", ) entry( - index = 152, + index = 127, label = "CH2(S) + N2 <=> CH2 + N2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + N2 <=> CH2 + N2""", ) entry( - index = 153, + index = 128, label = "CH2(S) + AR <=> CH2 + AR", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + AR <=> CH2 + AR""", ) entry( - index = 154, + index = 129, label = "CH2(S) + H <=> CH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + H <=> CH + H2""", ) entry( - index = 155, + index = 130, label = "CH2(S) + O <=> CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + O <=> CO + H2""", ) entry( - index = 156, + index = 131, label = "CH2(S) + O <=> HCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + O <=> HCO + H""", ) entry( - index = 157, + index = 132, label = "CH2(S) + OH <=> CH2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + OH <=> CH2O + H""", ) entry( - index = 158, + index = 133, label = "CH2(S) + H2 <=> CH3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + H2 <=> CH3 + H""", ) entry( - index = 159, + index = 134, label = "CH2(S) + O2 => H + OH + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + O2 => H + OH + CO""", ) entry( - index = 160, + index = 135, label = "CH2(S) + O2 <=> CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + O2 <=> CO + H2O""", ) entry( - index = 161, + index = 136, label = "CH2(S) + H2O <=> CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + H2O <=> CH2 + H2O""", ) entry( - index = 162, + index = 137, label = "CH2(S) + CO <=> CH2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + CO <=> CH2 + CO""", ) entry( - index = 163, + index = 138, label = "CH2(S) + CO2 <=> CH2 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + CO2 <=> CH2 + CO2""", ) entry( - index = 164, + index = 139, label = "CH2(S) + CO2 <=> CH2O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + CO2 <=> CH2O + CO""", ) entry( - index = 165, + index = 140, label = "CH2 + H <=> CH3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is CH2 + H <=> CH3""", ) entry( - index = 166, + index = 141, label = "CH2 + O2 <=> HCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + O2 <=> HCO + OH""", ) entry( - index = 167, + index = 142, label = "CH2 + O2 => CO2 + H + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + O2 => CO2 + H + H""", ) entry( - index = 168, + index = 143, label = "CH2 + O => CO + H + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + O => CO + H + H""", ) entry( - index = 169, + index = 144, label = "CH2 + H <=> CH + H2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1e+18,'cm^3/(mol*s)'), n=-1.56, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0.67, Ea=(25700,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1e+18,'cm^3/(mol*s)'), n=-1.56, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0.67, Ea=(25700,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + H <=> CH + H2""", ) entry( - index = 170, + index = 145, label = "CH2 + OH <=> CH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + OH <=> CH + H2O""", ) entry( - index = 171, + index = 146, label = "CH + O2 <=> HCO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + O2 <=> HCO + O""", ) entry( - index = 172, + index = 147, label = "C + OH <=> CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C + OH <=> CO + H""", ) entry( - index = 173, + index = 148, label = "C + O2 <=> CO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C + O2 <=> CO + O""", ) entry( - index = 174, + index = 149, label = "CH + H <=> C + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + H <=> C + H2""", ) entry( - index = 175, + index = 150, label = "CH + O <=> CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + O <=> CO + H""", ) entry( - index = 176, + index = 151, label = "CH + OH <=> HCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + OH <=> HCO + H""", ) entry( - index = 177, + index = 152, label = "CH + H2O <=> H + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.713e+13,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.713e+13,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + H2O <=> H + CH2O""", ) entry( - index = 178, + index = 153, label = "CH + CO2 <=> HCO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(685,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(685,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + CO2 <=> HCO + CO""", ) entry( - index = 179, + index = 154, label = "CH3 + CH3 <=> C2H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.277e+15,'cm^3/(mol*s)'), n=-0.69, Ea=(174.9,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.054e+31,'cm^6/(mol^2*s)'), n=-3.75, Ea=(981.6,'cal/mol'), T0=(1,'K')), T3=(570,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.277e+15,'cm^3/(mol*s)'), n=-0.69, Ea=(174.9,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.054e+31,'cm^6/(mol^2*s)'), n=-3.75, Ea=(981.6,'cal/mol'), T0=(1,'K')), T3=(570,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + CH3 <=> C2H6""", ) entry( - index = 180, + index = 155, label = "C2H5 + H <=> C2H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.842, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.842, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H6""", ) entry( - index = 181, + index = 156, label = "C2H6 + H <=> C2H5 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + H <=> C2H5 + H2""", ) entry( - index = 182, + index = 157, label = "C2H6 + O <=> C2H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.55e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.55e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + O <=> C2H5 + OH""", ) entry( - index = 183, + index = 158, label = "C2H6 + OH <=> C2H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.48e+07,'cm^3/(mol*s)'), n=1.9, Ea=(950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.48e+07,'cm^3/(mol*s)'), n=1.9, Ea=(950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + OH <=> C2H5 + H2O""", ) entry( - index = 184, + index = 159, label = "C2H6 + O2 <=> C2H5 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(51870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(51870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + O2 <=> C2H5 + HO2""", ) entry( - index = 185, + index = 160, label = "C2H6 + CH3 <=> C2H5 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.548,'cm^3/(mol*s)'), n=4, Ea=(8280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.548,'cm^3/(mol*s)'), n=4, Ea=(8280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + CH3 <=> C2H5 + CH4""", ) entry( - index = 186, + index = 161, label = "C2H6 + HO2 <=> C2H5 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.61, Ea=(16920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.61, Ea=(16920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + HO2 <=> C2H5 + H2O2""", ) entry( - index = 187, + index = 162, label = "C2H6 + CH3O2 <=> C2H5 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(19.4,'cm^3/(mol*s)'), n=3.64, Ea=(17100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(19.4,'cm^3/(mol*s)'), n=3.64, Ea=(17100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + CH3O2 <=> C2H5 + CH3O2H""", ) entry( - index = 188, + index = 163, label = "C2H6 + CH3O <=> C2H5 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(7090,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(7090,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + CH3O <=> C2H5 + CH3OH""", ) entry( - index = 189, + index = 164, label = "C2H6 + CH <=> C2H5 + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(-260,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(-260,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + CH <=> C2H5 + CH2""", ) entry( - index = 190, + index = 165, label = "CH2(S) + C2H6 <=> CH3 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + C2H6 <=> CH3 + C2H5""", ) entry( - index = 191, + index = 166, label = "C2H4 + H <=> C2H5", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.569e+08,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.419e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(-9147,'K'), T2=(152.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.569e+08,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.419e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(-9147,'K'), T2=(152.4,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H5""", ) entry( - index = 192, + index = 167, label = "H2 + CH3O2 <=> H + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(26030,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(26030,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + CH3O2 <=> H + CH3O2H""", ) entry( - index = 193, + index = 168, label = "H2 + C2H5O2 <=> H + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(26030,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(26030,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + C2H5O2 <=> H + C2H5O2H""", ) entry( - index = 194, + index = 169, label = "C2H4 + C2H4 <=> C2H5 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.82e+14,'cm^3/(mol*s)'), n=0, Ea=(71530,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.82e+14,'cm^3/(mol*s)'), n=0, Ea=(71530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C2H4 <=> C2H5 + C2H3""", ) entry( - index = 195, + index = 170, label = "CH3 + C2H5 <=> CH4 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(11800,'cm^3/(mol*s)'), n=2.45, Ea=(-2921,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(11800,'cm^3/(mol*s)'), n=2.45, Ea=(-2921,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H5 <=> CH4 + C2H4""", ) entry( - index = 196, + index = 171, label = "CH3 + CH3 <=> H + C2H5", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.74e+12,'cm^3/(mol*s)'), n=0.105, Ea=(10664.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.57e+13,'cm^3/(mol*s)'), n=-0.096, Ea=(11406.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.1e+14,'cm^3/(mol*s)'), n=-0.362, Ea=(13372.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.15e+10,'cm^3/(mol*s)'), n=0.885, Ea=(13532.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(103.2,'cm^3/(mol*s)'), n=3.23, Ea=(11236.1,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.74e+12,'cm^3/(mol*s)'), n=0.105, Ea=(10664.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.57e+13,'cm^3/(mol*s)'), n=-0.096, Ea=(11406.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.1e+14,'cm^3/(mol*s)'), n=-0.362, Ea=(13372.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.15e+10,'cm^3/(mol*s)'), n=0.885, Ea=(13532.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(103.2,'cm^3/(mol*s)'), n=3.23, Ea=(11236.1,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", ) entry( - index = 197, + index = 172, label = "C2H5 + H <=> C2H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H4 + H2""", ) entry( - index = 198, + index = 173, label = "C2H5 + O <=> CH3CHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3CHO + H""", ) entry( - index = 199, + index = 174, label = "C2H5 + HO2 <=> C2H5O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> C2H5O + OH""", ) entry( - index = 200, + index = 175, label = "CH3O2 + C2H5 <=> CH3O + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C2H5 <=> CH3O + C2H5O""", ) entry( - index = 201, + index = 176, label = "C2H5O + O2 <=> CH3CHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e+10,'cm^3/(mol*s)'), n=0, Ea=(1097,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.28e+10,'cm^3/(mol*s)'), n=0, Ea=(1097,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O + O2 <=> CH3CHO + HO2""", ) entry( - index = 202, + index = 177, label = "CH3 + CH2O <=> C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6336,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6336,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2O <=> C2H5O""", ) entry( - index = 203, + index = 178, label = "CH3CHO + H <=> C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.61e+07,'cm^3/(mol*s)'), n=1.71, Ea=(7090,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.61e+07,'cm^3/(mol*s)'), n=1.71, Ea=(7090,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + H <=> C2H5O""", ) entry( - index = 204, + index = 179, label = "C2H5O2 + CH2O <=> C2H5O2H + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.99e+12,'cm^3/(mol*s)'), n=0, Ea=(11660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.99e+12,'cm^3/(mol*s)'), n=0, Ea=(11660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + CH2O <=> C2H5O2H + HCO""", ) entry( - index = 205, + index = 180, label = "CH4 + C2H5O2 <=> CH3 + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0, Ea=(18480,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0, Ea=(18480,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + C2H5O2 <=> CH3 + C2H5O2H""", ) entry( - index = 206, + index = 181, label = "CH3OH + C2H5O2 <=> CH2OH + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(13710,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(13710,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C2H5O2 <=> CH2OH + C2H5O2H""", ) entry( - index = 207, + index = 182, label = "C2H5O2 + HO2 <=> C2H5O2H + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-3275,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-3275,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + HO2 <=> C2H5O2H + O2""", ) entry( - index = 208, + index = 183, label = "C2H6 + C2H5O2 <=> C2H5 + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.6,'cm^3/(mol*s)'), n=3.76, Ea=(17200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.6,'cm^3/(mol*s)'), n=3.76, Ea=(17200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + C2H5O2 <=> C2H5 + C2H5O2H""", ) entry( - index = 209, + index = 184, label = "C2H5O2H <=> C2H5O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.31e+14,'s^-1'), n=0, Ea=(42300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.31e+14,'s^-1'), n=0, Ea=(42300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2H <=> C2H5O + OH""", ) entry( - index = 210, + index = 185, label = "C2H5 + O2 <=> C2H5O2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(3.398e+53,'cm^3/(mol*s)'), n=-13.9, Ea=(9279,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.362e+59,'cm^3/(mol*s)'), n=-15.28, Ea=(14240,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.262e+60,'cm^3/(mol*s)'), n=-14.91, Ea=(16240,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(3.398e+53,'cm^3/(mol*s)'), n=-13.9, Ea=(9279,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.362e+59,'cm^3/(mol*s)'), n=-15.28, Ea=(14240,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.262e+60,'cm^3/(mol*s)'), n=-14.91, Ea=(16240,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + O2 <=> C2H5O2""", ) entry( - index = 211, + index = 186, label = "C2H5 + O2 <=> C2H4O2H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(2.103e+34,'cm^3/(mol*s)'), n=-9.01, Ea=(5444,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.884e+33,'cm^3/(mol*s)'), n=-8.31, Ea=(7710,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.705e+45,'cm^3/(mol*s)'), n=-11.49, Ea=(14590,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(2.103e+34,'cm^3/(mol*s)'), n=-9.01, Ea=(5444,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.884e+33,'cm^3/(mol*s)'), n=-8.31, Ea=(7710,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.705e+45,'cm^3/(mol*s)'), n=-11.49, Ea=(14590,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + O2 <=> C2H4O2H""", ) entry( - index = 212, + index = 187, label = "C2H5 + O2 <=> C2H4 + HO2", degeneracy = 1.0, duplicate = True, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(2.094e+09,'cm^3/(mol*s)'), n=0.49, Ea=(-391.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.843e+07,'cm^3/(mol*s)'), n=1.13, Ea=(-720.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.561e+14,'cm^3/(mol*s)'), n=-1.01, Ea=(4749,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(2.094e+09,'cm^3/(mol*s)'), n=0.49, Ea=(-391.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.843e+07,'cm^3/(mol*s)'), n=1.13, Ea=(-720.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.561e+14,'cm^3/(mol*s)'), n=-1.01, Ea=(4749,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + O2 <=> C2H4 + HO2""", ) entry( - index = 213, + index = 188, label = "C2H5 + O2 <=> C2H4 + HO2", degeneracy = 1.0, duplicate = True, - kinetics = Arrhenius(A=(6.609,'cm^3/(mol*s)'), n=3.51, Ea=(14160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.609,'cm^3/(mol*s)'), n=3.51, Ea=(14160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + O2 <=> C2H4 + HO2""", ) entry( - index = 214, + index = 189, label = "C2H5 + O2 <=> C2H4O1-2 + OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(1303,'cm^3/(mol*s)'), n=1.93, Ea=(-502.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(243.8,'cm^3/(mol*s)'), n=2.18, Ea=(-62.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.621e+09,'cm^3/(mol*s)'), n=0.15, Ea=(5409,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(1303,'cm^3/(mol*s)'), n=1.93, Ea=(-502.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(243.8,'cm^3/(mol*s)'), n=2.18, Ea=(-62.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.621e+09,'cm^3/(mol*s)'), n=0.15, Ea=(5409,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + O2 <=> C2H4O1-2 + OH""", ) entry( - index = 215, + index = 190, label = "C2H5 + O2 <=> CH3CHO + OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(4.908e-06,'cm^3/(mol*s)'), n=4.76, Ea=(254.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.06803,'cm^3/(mol*s)'), n=3.57, Ea=(2643,'cal/mol'), T0=(1,'K')), Arrhenius(A=(826.5,'cm^3/(mol*s)'), n=2.41, Ea=(5285,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(4.908e-06,'cm^3/(mol*s)'), n=4.76, Ea=(254.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.06803,'cm^3/(mol*s)'), n=3.57, Ea=(2643,'cal/mol'), T0=(1,'K')), Arrhenius(A=(826.5,'cm^3/(mol*s)'), n=2.41, Ea=(5285,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + O2 <=> CH3CHO + OH""", ) entry( - index = 216, + index = 191, label = "C2H4O2H <=> C2H5O2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(2.653e-16,'s^-1'), n=6.96, Ea=(2396,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.064e+41,'s^-1'), n=-10.1, Ea=(26030,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.203e+36,'s^-1'), n=-8.13, Ea=(27020,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(2.653e-16,'s^-1'), n=6.96, Ea=(2396,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.064e+41,'s^-1'), n=-10.1, Ea=(26030,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.203e+36,'s^-1'), n=-8.13, Ea=(27020,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O2H <=> C2H5O2""", ) entry( - index = 217, + index = 192, label = "C2H5O2 <=> CH3CHO + OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(1.237e+35,'s^-1'), n=-9.42, Ea=(36360,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.687e+36,'s^-1'), n=-9.22, Ea=(38700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.52e+41,'s^-1'), n=-10.2, Ea=(43710,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(1.237e+35,'s^-1'), n=-9.42, Ea=(36360,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.687e+36,'s^-1'), n=-9.22, Ea=(38700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.52e+41,'s^-1'), n=-10.2, Ea=(43710,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 <=> CH3CHO + OH""", ) entry( - index = 218, + index = 193, label = "C2H5O2 <=> C2H4 + HO2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(1.782e+32,'s^-1'), n=-7.1, Ea=(32840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.701e+37,'s^-1'), n=-8.47, Ea=(35840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.98e+38,'s^-1'), n=-8.46, Ea=(37900,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(1.782e+32,'s^-1'), n=-7.1, Ea=(32840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.701e+37,'s^-1'), n=-8.47, Ea=(35840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.98e+38,'s^-1'), n=-8.46, Ea=(37900,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 <=> C2H4 + HO2""", ) entry( - index = 219, + index = 194, label = "C2H5O2 <=> C2H4O1-2 + OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(5.778e+45,'s^-1'), n=-11.9, Ea=(4112,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.916e+43,'s^-1'), n=-10.75, Ea=(42400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.965e+43,'s^-1'), n=-10.46, Ea=(45580,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(5.778e+45,'s^-1'), n=-11.9, Ea=(4112,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.916e+43,'s^-1'), n=-10.75, Ea=(42400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.965e+43,'s^-1'), n=-10.46, Ea=(45580,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 <=> C2H4O1-2 + OH""", ) entry( - index = 220, + index = 195, label = "C2H4O2H <=> C2H4O1-2 + OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(8.959e+38,'s^-1'), n=-9.4, Ea=(20660,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.224e+37,'s^-1'), n=-8.32, Ea=(21460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.848e+30,'s^-1'), n=-6.08, Ea=(20660,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(8.959e+38,'s^-1'), n=-9.4, Ea=(20660,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.224e+37,'s^-1'), n=-8.32, Ea=(21460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.848e+30,'s^-1'), n=-6.08, Ea=(20660,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O2H <=> C2H4O1-2 + OH""", ) entry( - index = 221, + index = 196, label = "C2H4O2H <=> C2H4 + HO2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(3.918e+40,'s^-1'), n=-10.2, Ea=(22250,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.825e+40,'s^-1'), n=-9.61, Ea=(23840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.98e+34,'s^-1'), n=-7.25, Ea=(23250,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(3.918e+40,'s^-1'), n=-10.2, Ea=(22250,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.825e+40,'s^-1'), n=-9.61, Ea=(23840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.98e+34,'s^-1'), n=-7.25, Ea=(23250,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O2H <=> C2H4 + HO2""", ) entry( - index = 222, + index = 197, label = "C2H4O2H <=> CH3CHO + OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(5.819e+26,'s^-1'), n=-7.97, Ea=(20860,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.52e+34,'s^-1'), n=-9.88, Ea=(26230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.188e+34,'s^-1'), n=-9.02, Ea=(29210,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(5.819e+26,'s^-1'), n=-7.97, Ea=(20860,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.52e+34,'s^-1'), n=-9.88, Ea=(26230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.188e+34,'s^-1'), n=-9.02, Ea=(29210,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O2H <=> CH3CHO + OH""", ) entry( - index = 223, + index = 198, label = "C2H4O1-2 <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O1-2 <=> CH3 + HCO""", ) entry( - index = 224, + index = 199, label = "C2H4O1-2 <=> CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.407e+12,'s^-1'), n=0, Ea=(53800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.407e+12,'s^-1'), n=0, Ea=(53800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O1-2 <=> CH3CHO""", ) entry( - index = 225, + index = 200, label = "C2H4O1-2 + OH <=> C2H3O1-2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3610,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3610,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O1-2 + OH <=> C2H3O1-2 + H2O""", ) entry( - index = 226, + index = 201, label = "C2H4O1-2 + H <=> C2H3O1-2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(9680,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(9680,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O1-2 + H <=> C2H3O1-2 + H2""", ) entry( - index = 227, + index = 202, label = "C2H4O1-2 + HO2 <=> C2H3O1-2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(30430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(30430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O1-2 + HO2 <=> C2H3O1-2 + H2O2""", ) entry( - index = 228, + index = 203, label = "C2H4O1-2 + CH3O2 <=> C2H3O1-2 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(30430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(30430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O1-2 + CH3O2 <=> C2H3O1-2 + CH3O2H""", ) entry( - index = 229, + index = 204, label = "C2H4O1-2 + C2H5O2 <=> C2H3O1-2 + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(30430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(30430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O1-2 + C2H5O2 <=> C2H3O1-2 + C2H5O2H""", ) entry( - index = 230, + index = 205, label = "C2H4O1-2 + CH3 <=> C2H3O1-2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O1-2 + CH3 <=> C2H3O1-2 + CH4""", ) entry( - index = 231, + index = 206, label = "C2H4O1-2 + CH3O <=> C2H3O1-2 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(6750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(6750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O1-2 + CH3O <=> C2H3O1-2 + CH3OH""", ) entry( - index = 232, + index = 207, label = "C2H3O1-2 <=> CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.5e+14,'s^-1'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.5e+14,'s^-1'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3O1-2 <=> CH3CO""", ) entry( - index = 233, + index = 208, label = "C2H3O1-2 <=> CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3O1-2 <=> CH2CHO""", ) entry( - index = 234, + index = 209, label = "CH3CHO <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.45e+22,'s^-1'), n=-1.74, Ea=(86355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.03e+59,'cm^3/(mol*s)'), n=-11.3, Ea=(95912.5,'cal/mol'), T0=(1,'K')), alpha=0.00249, T3=(718.1,'K'), T1=(6.089,'K'), T2=(3780,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.45e+22,'s^-1'), n=-1.74, Ea=(86355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.03e+59,'cm^3/(mol*s)'), n=-11.3, Ea=(95912.5,'cal/mol'), T0=(1,'K')), alpha=0.00249, T3=(718.1,'K'), T1=(6.089,'K'), T2=(3780,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3CHO <=> CH3 + HCO""", ) entry( - index = 235, + index = 210, label = "CH3CHO <=> CH4 + CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.72e+21,'s^-1'), n=-1.74, Ea=(86355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.144e+58,'cm^3/(mol*s)'), n=-11.3, Ea=(95912.5,'cal/mol'), T0=(1,'K')), alpha=0.00249, T3=(718.1,'K'), T1=(6.089,'K'), T2=(3780,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.72e+21,'s^-1'), n=-1.74, Ea=(86355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.144e+58,'cm^3/(mol*s)'), n=-11.3, Ea=(95912.5,'cal/mol'), T0=(1,'K')), alpha=0.00249, T3=(718.1,'K'), T1=(6.089,'K'), T2=(3780,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3CHO <=> CH4 + CO""", ) entry( - index = 236, + index = 211, label = "CH3CHO + H <=> CH3CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(131000,'cm^3/(mol*s)'), n=2.58, Ea=(1220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(131000,'cm^3/(mol*s)'), n=2.58, Ea=(1220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH3CO + H2""", ) entry( - index = 237, + index = 212, label = "CH3CHO + H <=> CH2CHO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2720,'cm^3/(mol*s)'), n=3.1, Ea=(5210,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2720,'cm^3/(mol*s)'), n=3.1, Ea=(5210,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH2CHO + H2""", ) entry( - index = 238, + index = 213, label = "CH3CHO + O <=> CH3CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.94e+12,'cm^3/(mol*s)'), n=0, Ea=(1868,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.94e+12,'cm^3/(mol*s)'), n=0, Ea=(1868,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + O <=> CH3CO + OH""", ) entry( - index = 239, + index = 214, label = "CH3CHO + OH <=> CH3CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.37e+12,'cm^3/(mol*s)'), n=0, Ea=(-619,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.37e+12,'cm^3/(mol*s)'), n=0, Ea=(-619,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + OH <=> CH3CO + H2O""", ) entry( - index = 240, + index = 215, label = "CH3CHO + O2 <=> CH3CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(39150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(39150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + O2 <=> CH3CO + HO2""", ) entry( - index = 241, + index = 216, label = "CH3CHO + CH3 <=> CH3CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000708,'cm^3/(mol*s)'), n=4.58, Ea=(1966,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.000708,'cm^3/(mol*s)'), n=4.58, Ea=(1966,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + CH3 <=> CH3CO + CH4""", ) entry( - index = 242, + index = 217, label = "CH3CHO + HO2 <=> CH3CO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + HO2 <=> CH3CO + H2O2""", ) entry( - index = 243, + index = 218, label = "CH3O2 + CH3CHO <=> CH3O2H + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH3CHO <=> CH3O2H + CH3CO""", ) entry( - index = 244, + index = 219, label = "CH3CHO + CH3CO3 <=> CH3CO + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + CH3CO3 <=> CH3CO + CH3CO3H""", ) entry( - index = 245, + index = 220, label = "CH3CHO + OH <=> CH3 + HOCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+15,'cm^3/(mol*s)'), n=-1.076, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+15,'cm^3/(mol*s)'), n=-1.076, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + OH <=> CH3 + HOCHO""", ) entry( - index = 246, + index = 221, label = "CH3CHO + OH <=> CH2CHO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(172000,'cm^3/(mol*s)'), n=2.4, Ea=(815,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(172000,'cm^3/(mol*s)'), n=2.4, Ea=(815,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + OH <=> CH2CHO + H2O""", ) entry( - index = 247, + index = 222, label = "CH3CO <=> CH3 + CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.07e+12,'s^-1'), n=0.63, Ea=(16900,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.65e+18,'cm^3/(mol*s)'), n=-0.97, Ea=(14600,'cal/mol'), T0=(1,'K')), alpha=0.629, T3=(8.73e+09,'K'), T1=(5.52,'K'), T2=(7.6e+07,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.07e+12,'s^-1'), n=0.63, Ea=(16900,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.65e+18,'cm^3/(mol*s)'), n=-0.97, Ea=(14600,'cal/mol'), T0=(1,'K')), alpha=0.629, T3=(8.73e+09,'K'), T1=(5.52,'K'), T2=(7.6e+07,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3CO <=> CH3 + CO""", ) entry( - index = 248, + index = 223, label = "CH3CO + H <=> CH2CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + H <=> CH2CO + H2""", ) entry( - index = 249, + index = 224, label = "CH3CO + O <=> CH2CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + O <=> CH2CO + OH""", ) entry( - index = 250, + index = 225, label = "CH3CO + CH3 <=> CH2CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CH3 <=> CH2CO + CH4""", ) entry( - index = 251, + index = 226, label = "CH3CO + O2 <=> CH3CO3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + O2 <=> CH3CO3""", ) entry( - index = 252, + index = 227, label = "CH3CO3 + HO2 <=> CH3CO3H + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-3275,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-3275,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO3 + HO2 <=> CH3CO3H + O2""", ) entry( - index = 253, + index = 228, label = "H2O2 + CH3CO3 <=> HO2 + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(9936,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(9936,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + CH3CO3 <=> HO2 + CH3CO3H""", ) entry( - index = 254, + index = 229, label = "CH4 + CH3CO3 <=> CH3 + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0, Ea=(18480,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0, Ea=(18480,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CH3CO3 <=> CH3 + CH3CO3H""", ) entry( - index = 255, + index = 230, label = "CH2O + CH3CO3 <=> HCO + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.99e+12,'cm^3/(mol*s)'), n=0, Ea=(11660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.99e+12,'cm^3/(mol*s)'), n=0, Ea=(11660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CH3CO3 <=> HCO + CH3CO3H""", ) entry( - index = 256, + index = 231, label = "C2H6 + CH3CO3 <=> C2H5 + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + CH3CO3 <=> C2H5 + CH3CO3H""", ) entry( - index = 257, + index = 232, label = "CH3CO3H <=> CH3CO2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(40150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(40150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO3H <=> CH3CO2 + OH""", ) entry( - index = 258, + index = 233, label = "CH3CO2 <=> CH3 + CO2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.4e+15,'cm^3/(mol*s)'), n=0, Ea=(10500,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.4e+15,'cm^3/(mol*s)'), n=0, Ea=(10500,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO2 <=> CH3 + CO2""", ) entry( - index = 259, + index = 234, label = "CH2CHO <=> CH2CO + H", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.43e+15,'s^-1'), n=-0.15, Ea=(45600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+29,'cm^3/(mol*s)'), n=-3.8, Ea=(43423.9,'cal/mol'), T0=(1,'K')), alpha=0.985, T3=(393,'K'), T1=(9.8e+09,'K'), T2=(5e+09,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.43e+15,'s^-1'), n=-0.15, Ea=(45600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+29,'cm^3/(mol*s)'), n=-3.8, Ea=(43423.9,'cal/mol'), T0=(1,'K')), alpha=0.985, T3=(393,'K'), T1=(9.8e+09,'K'), T2=(5e+09,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH2CHO <=> CH2CO + H""", ) entry( - index = 260, + index = 235, label = "CH2CHO <=> CH3 + CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.93e+12,'s^-1'), n=0.29, Ea=(40300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.52e+33,'cm^3/(mol*s)'), n=-5.07, Ea=(41300,'cal/mol'), T0=(1,'K')), alpha=7.13e-17, T3=(1150,'K'), T1=(4.99e+09,'K'), T2=(1.79e+09,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.93e+12,'s^-1'), n=0.29, Ea=(40300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.52e+33,'cm^3/(mol*s)'), n=-5.07, Ea=(41300,'cal/mol'), T0=(1,'K')), alpha=7.13e-17, T3=(1150,'K'), T1=(4.99e+09,'K'), T2=(1.79e+09,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH2CHO <=> CH3 + CO""", ) entry( - index = 261, + index = 236, label = "CH2CHO + O2 <=> O2CH2CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.58e+77,'cm^3/(mol*s)'), n=-21.9, Ea=(19350,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.88e+69,'cm^3/(mol*s)'), n=-18.84, Ea=(19240,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.8e+59,'cm^3/(mol*s)'), n=-15.4, Ea=(17650,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.05e+50,'cm^3/(mol*s)'), n=-12.2, Ea=(15630,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.58e+77,'cm^3/(mol*s)'), n=-21.9, Ea=(19350,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.88e+69,'cm^3/(mol*s)'), n=-18.84, Ea=(19240,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.8e+59,'cm^3/(mol*s)'), n=-15.4, Ea=(17650,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.05e+50,'cm^3/(mol*s)'), n=-12.2, Ea=(15630,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> O2CH2CHO""", ) entry( - index = 262, + index = 237, label = "CH2CHO + O2 <=> CH2CO + HO2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(188000,'cm^3/(mol*s)'), n=2.37, Ea=(23730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(188000,'cm^3/(mol*s)'), n=2.37, Ea=(27370,'cal/mol'), T0=(1,'K')), Arrhenius(A=(251000,'cm^3/(mol*s)'), n=2.33, Ea=(23800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.05e+07,'cm^3/(mol*s)'), n=1.63, Ea=(25290,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(188000,'cm^3/(mol*s)'), n=2.37, Ea=(23730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(188000,'cm^3/(mol*s)'), n=2.37, Ea=(27370,'cal/mol'), T0=(1,'K')), Arrhenius(A=(251000,'cm^3/(mol*s)'), n=2.33, Ea=(23800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.05e+07,'cm^3/(mol*s)'), n=1.63, Ea=(25290,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2CO + HO2""", ) entry( - index = 263, + index = 238, label = "CH2CHO + O2 => CH2O + CO + OH", degeneracy = 1.0, reversible = False, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(2.68e+17,'cm^3/(mol*s)'), n=-1.84, Ea=(6530,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.52e+20,'cm^3/(mol*s)'), n=-2.58, Ea=(8980,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+19,'cm^3/(mol*s)'), n=-2.22, Ea=(10340,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.953e+13,'cm^3/(mol*s)'), n=-0.6, Ea=(10120,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(2.68e+17,'cm^3/(mol*s)'), n=-1.84, Ea=(6530,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.52e+20,'cm^3/(mol*s)'), n=-2.58, Ea=(8980,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+19,'cm^3/(mol*s)'), n=-2.22, Ea=(10340,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.953e+13,'cm^3/(mol*s)'), n=-0.6, Ea=(10120,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + O2 => CH2O + CO + OH""", ) entry( - index = 264, + index = 239, label = "CH2CHO + O2 <=> HO2CH2CO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(3.64e+65,'cm^3/(mol*s)'), n=-21.87, Ea=(19020,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.64e+58,'cm^3/(mol*s)'), n=-19, Ea=(19090,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.65e+48,'cm^3/(mol*s)'), n=-15.55, Ea=(17460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.8e+38,'cm^3/(mol*s)'), n=-12.14, Ea=(14960,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(3.64e+65,'cm^3/(mol*s)'), n=-21.87, Ea=(19020,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.64e+58,'cm^3/(mol*s)'), n=-19, Ea=(19090,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.65e+48,'cm^3/(mol*s)'), n=-15.55, Ea=(17460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.8e+38,'cm^3/(mol*s)'), n=-12.14, Ea=(14960,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> HO2CH2CO""", ) entry( - index = 265, + index = 240, label = "O2CH2CHO <=> HO2CH2CO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(8.27e+30,'s^-1'), n=-6.65, Ea=(24500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.73e+26,'s^-1'), n=-4.99, Ea=(23760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.03e+19,'s^-1'), n=-2.92, Ea=(22170,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.43e+16,'s^-1'), n=-1.67, Ea=(21210,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(8.27e+30,'s^-1'), n=-6.65, Ea=(24500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.73e+26,'s^-1'), n=-4.99, Ea=(23760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.03e+19,'s^-1'), n=-2.92, Ea=(22170,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.43e+16,'s^-1'), n=-1.67, Ea=(21210,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2CH2CHO <=> HO2CH2CO""", ) entry( - index = 266, + index = 241, label = "O2CH2CHO <=> CH2CO + HO2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(2.05e+40,'s^-1'), n=-13.31, Ea=(52150,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.72e+45,'s^-1'), n=-14, Ea=(52200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.16e+55,'s^-1'), n=-15.76, Ea=(55080,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+61,'s^-1'), n=-16.04, Ea=(60010,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(2.05e+40,'s^-1'), n=-13.31, Ea=(52150,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.72e+45,'s^-1'), n=-14, Ea=(52200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.16e+55,'s^-1'), n=-15.76, Ea=(55080,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+61,'s^-1'), n=-16.04, Ea=(60010,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2CH2CHO <=> CH2CO + HO2""", ) entry( - index = 267, + index = 242, label = "HO2CH2CO => CO + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(2.36e+17,'s^-1'), n=-2.95, Ea=(8100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.38e+18,'s^-1'), n=-2.95, Ea=(8100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+19,'s^-1'), n=-2.95, Ea=(8110,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.16e+20,'s^-1'), n=-3.02, Ea=(8240,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(2.36e+17,'s^-1'), n=-2.95, Ea=(8100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.38e+18,'s^-1'), n=-2.95, Ea=(8100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+19,'s^-1'), n=-2.95, Ea=(8110,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.16e+20,'s^-1'), n=-3.02, Ea=(8240,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2CH2CO => CO + CH2O + OH""", ) entry( - index = 268, + index = 243, label = "HO2CH2CO <=> CH2CO + HO2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.12e+07,'s^-1'), n=-3.76, Ea=(21680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+08,'s^-1'), n=-3.76, Ea=(21680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.2e+08,'s^-1'), n=-3.73, Ea=(21630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.09e+09,'s^-1'), n=-3.55, Ea=(21220,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.12e+07,'s^-1'), n=-3.76, Ea=(21680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+08,'s^-1'), n=-3.76, Ea=(21680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.2e+08,'s^-1'), n=-3.73, Ea=(21630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.09e+09,'s^-1'), n=-3.55, Ea=(21220,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2CH2CO <=> CH2CO + HO2""", ) entry( - index = 269, + index = 244, label = "CH2 + CO <=> CH2CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is CH2 + CO <=> CH2CO""", ) entry( - index = 270, + index = 245, label = "CH3CO <=> CH2CO + H", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.413e+07,'s^-1'), n=1.917, Ea=(44987.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.516e+51,'cm^3/(mol*s)'), n=-10.27, Ea=(55390,'cal/mol'), T0=(1,'K')), alpha=0.6009, T3=(8.103e+09,'K'), T1=(667.7,'K'), T2=(5e+09,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.413e+07,'s^-1'), n=1.917, Ea=(44987.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.516e+51,'cm^3/(mol*s)'), n=-10.27, Ea=(55390,'cal/mol'), T0=(1,'K')), alpha=0.6009, T3=(8.103e+09,'K'), T1=(667.7,'K'), T2=(5e+09,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3CO <=> CH2CO + H""", ) entry( - index = 271, + index = 246, label = "CH2CO + H <=> HCCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.401e+15,'cm^3/(mol*s)'), n=-0.171, Ea=(8783.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.401e+15,'cm^3/(mol*s)'), n=-0.171, Ea=(8783.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + H <=> HCCO + H2""", ) entry( - index = 272, + index = 247, label = "CH2CO + H <=> CH3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.704e+13,'cm^3/(mol*s)'), n=-0.171, Ea=(4183.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.704e+13,'cm^3/(mol*s)'), n=-0.171, Ea=(4183.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + H <=> CH3 + CO""", ) entry( - index = 273, + index = 248, label = "CH2CO + O <=> CH2 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + O <=> CH2 + CO2""", ) entry( - index = 274, + index = 249, label = "CH2CO + O <=> HCCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + O <=> HCCO + OH""", ) entry( - index = 275, + index = 250, label = "CH2CO + OH <=> HCCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + OH <=> HCCO + H2O""", ) entry( - index = 276, + index = 251, label = "CH2CO + OH <=> CH2OH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + OH <=> CH2OH + CO""", ) entry( - index = 277, + index = 252, label = "CH2CO + CH3 <=> C2H5 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(47690,'cm^3/(mol*s)'), n=2.312, Ea=(9468,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47690,'cm^3/(mol*s)'), n=2.312, Ea=(9468,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + CH3 <=> C2H5 + CO""", ) entry( - index = 278, + index = 253, label = "CH2(S) + CH2CO <=> C2H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + CH2CO <=> C2H4 + CO""", ) entry( - index = 279, + index = 254, label = "HCCO + OH => H2 + CO + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + OH => H2 + CO + CO""", ) entry( - index = 280, + index = 255, label = "HCCO + O => H + CO + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + O => H + CO + CO""", ) entry( - index = 281, + index = 256, label = "HCCO + H <=> CH2(S) + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + H <=> CH2(S) + CO""", ) entry( - index = 282, + index = 257, label = "HCCO + O2 => OH + CO + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.91e+11,'cm^3/(mol*s)'), n=-0.02, Ea=(1020,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.91e+11,'cm^3/(mol*s)'), n=-0.02, Ea=(1020,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + O2 => OH + CO + CO""", ) entry( - index = 283, + index = 258, label = "HCCO + O2 => CO2 + CO + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.78e+12,'cm^3/(mol*s)'), n=-0.142, Ea=(1150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.78e+12,'cm^3/(mol*s)'), n=-0.142, Ea=(1150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + O2 => CO2 + CO + H""", ) entry( - index = 284, + index = 259, label = "CH + CO <=> HCCO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(7.57e+22,'cm^6/(mol^2*s)'), n=-1.9, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(7.57e+22,'cm^6/(mol^2*s)'), n=-1.9, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + CO <=> HCCO""", ) entry( - index = 285, + index = 260, label = "CH + CH2O <=> H + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + CH2O <=> H + CH2CO""", ) entry( - index = 286, + index = 261, label = "CH + HCCO <=> CO + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + HCCO <=> CO + C2H2""", ) entry( - index = 287, + index = 262, label = "C2H3 + H <=> C2H4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H4""", ) entry( - index = 288, + index = 263, label = "C2H4 <=> H2 + H2CC", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+12,'s^-1'), n=0.44, Ea=(88770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7e+50,'cm^3/(mol*s)'), n=-9.31, Ea=(99860,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+12,'s^-1'), n=0.44, Ea=(88770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7e+50,'cm^3/(mol*s)'), n=-9.31, Ea=(99860,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H4 <=> H2 + H2CC""", ) entry( - index = 289, + index = 264, label = "C2H4 + H <=> C2H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.93, Ea=(12950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.93, Ea=(12950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H3 + H2""", ) entry( - index = 290, + index = 265, label = "C2H4 + O <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.453e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.453e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + O <=> CH3 + HCO""", ) entry( - index = 291, + index = 266, label = "C2H4 + O <=> CH2CHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.098e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.098e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + O <=> CH2CHO + H""", ) entry( - index = 292, + index = 267, label = "C2H4 + OH <=> C2H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(22300,'cm^3/(mol*s)'), n=2.745, Ea=(2215.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(22300,'cm^3/(mol*s)'), n=2.745, Ea=(2215.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + OH <=> C2H3 + H2O""", ) entry( - index = 293, + index = 268, label = "C2H4 + OH <=> CH3 + CH2O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.35,'cm^3/(mol*s)'), n=2.92, Ea=(-1732.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(31.9,'cm^3/(mol*s)'), n=2.71, Ea=(-1172.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(555,'cm^3/(mol*s)'), n=2.36, Ea=(-180.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(178000,'cm^3/(mol*s)'), n=1.68, Ea=(2060.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.37e+09,'cm^3/(mol*s)'), n=0.56, Ea=(6006.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.76e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(11455.1,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.35,'cm^3/(mol*s)'), n=2.92, Ea=(-1732.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(31.9,'cm^3/(mol*s)'), n=2.71, Ea=(-1172.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(555,'cm^3/(mol*s)'), n=2.36, Ea=(-180.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(178000,'cm^3/(mol*s)'), n=1.68, Ea=(2060.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.37e+09,'cm^3/(mol*s)'), n=0.56, Ea=(6006.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.76e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(11455.1,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + OH <=> CH3 + CH2O""", ) entry( - index = 294, + index = 269, label = "C2H4 + OH <=> CH3CHO + H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.37e-07,'cm^3/(mol*s)'), n=5.3, Ea=(-2050.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.73e-05,'cm^3/(mol*s)'), n=4.57, Ea=(-618,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.403,'cm^3/(mol*s)'), n=3.54, Ea=(1881.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=3.91, Ea=(1722.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.25e+08,'cm^3/(mol*s)'), n=1.01, Ea=(10507.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.8e+09,'cm^3/(mol*s)'), n=0.81, Ea=(13867.3,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.37e-07,'cm^3/(mol*s)'), n=5.3, Ea=(-2050.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.73e-05,'cm^3/(mol*s)'), n=4.57, Ea=(-618,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.403,'cm^3/(mol*s)'), n=3.54, Ea=(1881.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=3.91, Ea=(1722.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.25e+08,'cm^3/(mol*s)'), n=1.01, Ea=(10507.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.8e+09,'cm^3/(mol*s)'), n=0.81, Ea=(13867.3,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + OH <=> CH3CHO + H""", ) entry( - index = 295, + index = 270, label = "C2H4 + OH <=> C2H3OH + H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(10400,'cm^3/(mol*s)'), n=2.6, Ea=(4121,'cal/mol'), T0=(1,'K')), Arrhenius(A=(10700,'cm^3/(mol*s)'), n=2.6, Ea=(4129,'cal/mol'), T0=(1,'K')), Arrhenius(A=(15200,'cm^3/(mol*s)'), n=2.56, Ea=(4238.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(319000,'cm^3/(mol*s)'), n=2.19, Ea=(5255.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.94e+08,'cm^3/(mol*s)'), n=1.43, Ea=(7828.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.55e+10,'cm^3/(mol*s)'), n=0.75, Ea=(11490.8,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(10400,'cm^3/(mol*s)'), n=2.6, Ea=(4121,'cal/mol'), T0=(1,'K')), Arrhenius(A=(10700,'cm^3/(mol*s)'), n=2.6, Ea=(4129,'cal/mol'), T0=(1,'K')), Arrhenius(A=(15200,'cm^3/(mol*s)'), n=2.56, Ea=(4238.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(319000,'cm^3/(mol*s)'), n=2.19, Ea=(5255.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.94e+08,'cm^3/(mol*s)'), n=1.43, Ea=(7828.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.55e+10,'cm^3/(mol*s)'), n=0.75, Ea=(11490.8,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + OH <=> C2H3OH + H""", ) entry( - index = 296, + index = 271, label = "C2H4 + OH <=> PC2H4OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.74e+43,'cm^3/(mol*s)'), n=-10.461, Ea=(7698.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.25e+37,'cm^3/(mol*s)'), n=-8.629, Ea=(5214.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.84e+35,'cm^3/(mol*s)'), n=-7.75, Ea=(4908.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.56e+36,'cm^3/(mol*s)'), n=-7.752, Ea=(6946.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.7e+33,'cm^3/(mol*s)'), n=-6.573, Ea=(7605.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+26,'cm^3/(mol*s)'), n=-4.101, Ea=(5757,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.74e+43,'cm^3/(mol*s)'), n=-10.461, Ea=(7698.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.25e+37,'cm^3/(mol*s)'), n=-8.629, Ea=(5214.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.84e+35,'cm^3/(mol*s)'), n=-7.75, Ea=(4908.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.56e+36,'cm^3/(mol*s)'), n=-7.752, Ea=(6946.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.7e+33,'cm^3/(mol*s)'), n=-6.573, Ea=(7605.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+26,'cm^3/(mol*s)'), n=-4.101, Ea=(5757,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + OH <=> PC2H4OH""", ) entry( - index = 297, + index = 272, label = "C2H3OH + O2 <=> CH2CHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.31e+11,'cm^3/(mol*s)'), n=0.21, Ea=(39830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.31e+11,'cm^3/(mol*s)'), n=0.21, Ea=(39830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3OH + O2 <=> CH2CHO + HO2""", ) entry( - index = 298, + index = 273, label = "C2H3OH + O <=> CH2CHO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.875e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.875e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3OH + O <=> CH2CHO + OH""", ) entry( - index = 299, + index = 274, label = "C2H3OH + OH <=> CH2CHO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.33e+09,'cm^3/(mol*s)'), n=1.1, Ea=(540.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.33e+09,'cm^3/(mol*s)'), n=1.1, Ea=(540.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3OH + OH <=> CH2CHO + H2O""", ) entry( - index = 300, + index = 275, label = "C2H3OH + CH3 <=> CH2CHO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.03e-08,'cm^3/(mol*s)'), n=5.9, Ea=(1052,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.03e-08,'cm^3/(mol*s)'), n=5.9, Ea=(1052,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3OH + CH3 <=> CH2CHO + CH4""", ) entry( - index = 301, + index = 276, label = "C2H3OH + CH3O2 <=> CH2CHO + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3400,'cm^3/(mol*s)'), n=2.5, Ea=(8922,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3400,'cm^3/(mol*s)'), n=2.5, Ea=(8922,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3OH + CH3O2 <=> CH2CHO + CH3O2H""", ) entry( - index = 302, + index = 277, label = "C2H3OH + H <=> CH2CHO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1480,'cm^3/(mol*s)'), n=3.077, Ea=(7220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1480,'cm^3/(mol*s)'), n=3.077, Ea=(7220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3OH + H <=> CH2CHO + H2""", ) entry( - index = 303, + index = 278, label = "C2H3OH + H <=> C2H2OH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.47e+07,'cm^3/(mol*s)'), n=2.03, Ea=(15200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.47e+07,'cm^3/(mol*s)'), n=2.03, Ea=(15200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3OH + H <=> C2H2OH + H2""", ) entry( - index = 304, + index = 279, label = "C2H3OH + H <=> PC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+08,'cm^3/(mol*s)'), n=1.577, Ea=(3670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+08,'cm^3/(mol*s)'), n=1.577, Ea=(3670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3OH + H <=> PC2H4OH""", ) entry( - index = 305, + index = 280, label = "C2H3OH + HO2 <=> CH3CHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(149000,'cm^3/(mol*s)'), n=1.67, Ea=(6810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(149000,'cm^3/(mol*s)'), n=1.67, Ea=(6810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3OH + HO2 <=> CH3CHO + HO2""", ) entry( - index = 306, + index = 281, label = "C2H3OH <=> CH3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,100],'atm'), arrhenius=[Arrhenius(A=(7.42e+46,'s^-1'), n=-10.56, Ea=(67420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.42e+42,'s^-1'), n=-9.09, Ea=(67069.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.9e+27,'s^-1'), n=-4.35, Ea=(61612.9,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,100],'atm'), arrhenius=[Arrhenius(A=(7.42e+46,'s^-1'), n=-10.56, Ea=(67420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.42e+42,'s^-1'), n=-9.09, Ea=(67069.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.9e+27,'s^-1'), n=-4.35, Ea=(61612.9,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3OH <=> CH3CHO""", ) entry( - index = 307, + index = 282, label = "C2H4 + CH3 <=> C2H3 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62,'cm^3/(mol*s)'), n=3.7, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.62,'cm^3/(mol*s)'), n=3.7, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH3 <=> C2H3 + CH4""", ) entry( - index = 308, + index = 283, label = "C2H4 + O2 <=> C2H3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(57623.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(57623.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + O2 <=> C2H3 + HO2""", ) entry( - index = 309, + index = 284, label = "C2H4 + CH3O <=> C2H3 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(6750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(6750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH3O <=> C2H3 + CH3OH""", ) entry( - index = 310, + index = 285, label = "C2H4 + CH3O2 <=> C2H3 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.59,'cm^3/(mol*s)'), n=3.754, Ea=(27132,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.59,'cm^3/(mol*s)'), n=3.754, Ea=(27132,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH3O2 <=> C2H3 + CH3O2H""", ) entry( - index = 311, + index = 286, label = "C2H4 + C2H5O2 <=> C2H3 + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.59,'cm^3/(mol*s)'), n=3.754, Ea=(27132,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.59,'cm^3/(mol*s)'), n=3.754, Ea=(27132,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C2H5O2 <=> C2H3 + C2H5O2H""", ) entry( - index = 312, + index = 287, label = "C2H4 + CH3CO3 <=> C2H3 + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(30430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(30430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH3CO3 <=> C2H3 + CH3CO3H""", ) entry( - index = 313, + index = 288, label = "C2H4 + CH3O2 <=> C2H4O1-2 + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH3O2 <=> C2H4O1-2 + CH3O""", ) entry( - index = 314, + index = 289, label = "C2H4 + C2H5O2 <=> C2H4O1-2 + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C2H5O2 <=> C2H4O1-2 + C2H5O""", ) entry( - index = 315, + index = 290, label = "C2H4 + HO2 <=> C2H4O1-2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.575e+11,'cm^3/(mol*s)'), n=0, Ea=(17190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.575e+11,'cm^3/(mol*s)'), n=0, Ea=(17190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + HO2 <=> C2H4O1-2 + OH""", ) entry( - index = 316, + index = 291, label = "CH + CH4 <=> C2H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + CH4 <=> C2H4 + H""", ) entry( - index = 317, + index = 292, label = "CH2(S) + CH3 <=> C2H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + CH3 <=> C2H4 + H""", ) entry( - index = 318, + index = 293, label = "C2H2 + H <=> C2H3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.71e+10,'cm^3/(mol*s)'), n=1.266, Ea=(2709,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.346e+31,'cm^6/(mol^2*s)'), n=-4.664, Ea=(3780,'cal/mol'), T0=(1,'K')), alpha=0.788, T3=(-10200,'K'), T1=(1e-30,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.71e+10,'cm^3/(mol*s)'), n=1.266, Ea=(2709,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.346e+31,'cm^6/(mol^2*s)'), n=-4.664, Ea=(3780,'cal/mol'), T0=(1,'K')), alpha=0.788, T3=(-10200,'K'), T1=(1e-30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is C2H2 + H <=> C2H3""", ) entry( - index = 319, + index = 294, label = "C2H3 + O2 <=> CH2O + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+29,'cm^3/(mol*s)'), n=-5.312, Ea=(6503.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+29,'cm^3/(mol*s)'), n=-5.312, Ea=(6503.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + O2 <=> CH2O + HCO""", ) entry( - index = 320, + index = 295, label = "C2H3 + O2 <=> CH2CHO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+14,'cm^3/(mol*s)'), n=-0.611, Ea=(5262.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+14,'cm^3/(mol*s)'), n=-0.611, Ea=(5262.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + O2 <=> CH2CHO + O""", ) entry( - index = 321, + index = 296, label = "C2H3 + O2 => H + CO + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5.19e+15,'cm^3/(mol*s)'), n=-1.26, Ea=(3312.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.19e+15,'cm^3/(mol*s)'), n=-1.26, Ea=(3312.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + O2 => H + CO + CH2O""", ) entry( - index = 322, + index = 297, label = "CH3 + C2H3 <=> CH4 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H3 <=> CH4 + C2H2""", ) entry( - index = 323, + index = 298, label = "C2H3 + H <=> C2H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H2 + H2""", ) entry( - index = 324, + index = 299, label = "C2H3 + H <=> H2CC + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + H <=> H2CC + H2""", ) entry( - index = 325, + index = 300, label = "C2H3 + OH <=> C2H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + OH <=> C2H2 + H2O""", ) entry( - index = 326, + index = 301, label = "C2H3 + C2H3 <=> C2H2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C2H2 + C2H4""", ) entry( - index = 327, + index = 302, label = "C2H + H <=> C2H2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.646, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.646, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is C2H + H <=> C2H2""", ) entry( - index = 328, + index = 303, label = "C2H + OH <=> H + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + OH <=> H + HCCO""", ) entry( - index = 329, + index = 304, label = "C2H + O2 <=> HCO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + O2 <=> HCO + CO""", ) entry( - index = 330, + index = 305, label = "C2H + H2 <=> H + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + H2 <=> H + C2H2""", ) entry( - index = 331, + index = 306, label = "C2H2 <=> H2CC", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8e+14,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.45e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8e+14,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.45e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 <=> H2CC""", ) entry( - index = 332, + index = 307, label = "C2H2 + O <=> CH2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.395e+08,'cm^3/(mol*s)'), n=1.28, Ea=(2472,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.395e+08,'cm^3/(mol*s)'), n=1.28, Ea=(2472,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + O <=> CH2 + CO""", ) entry( - index = 333, + index = 308, label = "C2H2 + O <=> HCCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.958e+09,'cm^3/(mol*s)'), n=1.28, Ea=(2472,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.958e+09,'cm^3/(mol*s)'), n=1.28, Ea=(2472,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + O <=> HCCO + H""", ) entry( - index = 334, + index = 309, label = "C2H2 + OH <=> C2H + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.632e+06,'cm^3/(mol*s)'), n=2.14, Ea=(17060,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.632e+06,'cm^3/(mol*s)'), n=2.14, Ea=(17060,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> C2H + H2O""", ) entry( - index = 335, + index = 310, label = "C2H2 + OH <=> HCCOH + H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(280000,'cm^3/(mol*s)'), n=2.28, Ea=(12420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(746700,'cm^3/(mol*s)'), n=2.16, Ea=(12550,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.776e+06,'cm^3/(mol*s)'), n=2.04, Ea=(12670,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.415e+06,'cm^3/(mol*s)'), n=2, Ea=(12710,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.21e+06,'cm^3/(mol*s)'), n=1.97, Ea=(12810,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.347e+06,'cm^3/(mol*s)'), n=1.89, Ea=(13600,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(280000,'cm^3/(mol*s)'), n=2.28, Ea=(12420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(746700,'cm^3/(mol*s)'), n=2.16, Ea=(12550,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.776e+06,'cm^3/(mol*s)'), n=2.04, Ea=(12670,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.415e+06,'cm^3/(mol*s)'), n=2, Ea=(12710,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.21e+06,'cm^3/(mol*s)'), n=1.97, Ea=(12810,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.347e+06,'cm^3/(mol*s)'), n=1.89, Ea=(13600,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> HCCOH + H""", ) entry( - index = 336, + index = 311, label = "C2H2 + OH <=> CH2CO + H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1578,'cm^3/(mol*s)'), n=2.56, Ea=(-844.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(15180,'cm^3/(mol*s)'), n=2.28, Ea=(-292.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(301700,'cm^3/(mol*s)'), n=1.92, Ea=(598.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.528e+06,'cm^3/(mol*s)'), n=1.55, Ea=(2106,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.101e+06,'cm^3/(mol*s)'), n=1.65, Ea=(3400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(14570,'cm^3/(mol*s)'), n=2.45, Ea=(4477,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1578,'cm^3/(mol*s)'), n=2.56, Ea=(-844.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(15180,'cm^3/(mol*s)'), n=2.28, Ea=(-292.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(301700,'cm^3/(mol*s)'), n=1.92, Ea=(598.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.528e+06,'cm^3/(mol*s)'), n=1.55, Ea=(2106,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.101e+06,'cm^3/(mol*s)'), n=1.65, Ea=(3400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(14570,'cm^3/(mol*s)'), n=2.45, Ea=(4477,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", ) entry( - index = 337, + index = 312, label = "C2H2 + OH <=> CH3 + CO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(475700,'cm^3/(mol*s)'), n=1.68, Ea=(-329.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.372e+06,'cm^3/(mol*s)'), n=1.4, Ea=(226.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.648e+07,'cm^3/(mol*s)'), n=1.05, Ea=(1115,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.277e+09,'cm^3/(mol*s)'), n=0.73, Ea=(2579,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.312e+08,'cm^3/(mol*s)'), n=0.92, Ea=(3736,'cal/mol'), T0=(1,'K')), Arrhenius(A=(825000,'cm^3/(mol*s)'), n=1.77, Ea=(4697,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(475700,'cm^3/(mol*s)'), n=1.68, Ea=(-329.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.372e+06,'cm^3/(mol*s)'), n=1.4, Ea=(226.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.648e+07,'cm^3/(mol*s)'), n=1.05, Ea=(1115,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.277e+09,'cm^3/(mol*s)'), n=0.73, Ea=(2579,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.312e+08,'cm^3/(mol*s)'), n=0.92, Ea=(3736,'cal/mol'), T0=(1,'K')), Arrhenius(A=(825000,'cm^3/(mol*s)'), n=1.77, Ea=(4697,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH3 + CO""", ) entry( - index = 338, + index = 313, label = "C2H2 + OH <=> C2H2OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.913e+32,'cm^3/(mol*s)'), n=-7.126, Ea=(5824,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.067e+32,'cm^3/(mol*s)'), n=-6.847, Ea=(5508,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.646e+32,'cm^3/(mol*s)'), n=-6.717, Ea=(5822,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.387e+31,'cm^3/(mol*s)'), n=-6.087, Ea=(6348,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.892e+29,'cm^3/(mol*s)'), n=-5.288, Ea=(7055,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.367e+25,'cm^3/(mol*s)'), n=-3.754, Ea=(6543,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.913e+32,'cm^3/(mol*s)'), n=-7.126, Ea=(5824,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.067e+32,'cm^3/(mol*s)'), n=-6.847, Ea=(5508,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.646e+32,'cm^3/(mol*s)'), n=-6.717, Ea=(5822,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.387e+31,'cm^3/(mol*s)'), n=-6.087, Ea=(6348,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.892e+29,'cm^3/(mol*s)'), n=-5.288, Ea=(7055,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.367e+25,'cm^3/(mol*s)'), n=-3.754, Ea=(6543,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> C2H2OH""", ) entry( - index = 339, + index = 314, label = "C2H2 + HCO <=> C2H3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + HCO <=> C2H3 + CO""", ) entry( - index = 340, + index = 315, label = "C2H2 + CH2 <=> C3H3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH2 <=> C3H3 + H""", ) entry( - index = 341, + index = 316, label = "C2H2 + CH2(S) <=> C3H3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH2(S) <=> C3H3 + H""", ) entry( - index = 342, + index = 317, label = "C2H2 + HCCO <=> C3H3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + HCCO <=> C3H3 + CO""", ) entry( - index = 343, + index = 318, label = "H2CC + H <=> C2H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2CC + H <=> C2H2 + H""", ) entry( - index = 344, + index = 319, label = "H2CC + OH <=> CH2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2CC + OH <=> CH2CO + H""", ) entry( - index = 345, + index = 320, label = "H2CC + O2 <=> HCO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2CC + O2 <=> HCO + HCO""", ) entry( - index = 346, + index = 321, label = "H + HCCOH <=> H + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + HCCOH <=> H + CH2CO""", ) entry( - index = 347, + index = 322, label = "C2H5OH <=> C2H4 + H2O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.41e+59,'s^-1'), n=-14.2, Ea=(83672.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.62e+57,'s^-1'), n=-13.3, Ea=(85262.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+52,'s^-1'), n=-11.5, Ea=(84745.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.23e+43,'s^-1'), n=-8.9, Ea=(81506.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.59e+32,'s^-1'), n=-5.6, Ea=(76062.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.84e+20,'s^-1'), n=-2.06, Ea=(69465.5,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.41e+59,'s^-1'), n=-14.2, Ea=(83672.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.62e+57,'s^-1'), n=-13.3, Ea=(85262.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+52,'s^-1'), n=-11.5, Ea=(84745.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.23e+43,'s^-1'), n=-8.9, Ea=(81506.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.59e+32,'s^-1'), n=-5.6, Ea=(76062.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.84e+20,'s^-1'), n=-2.06, Ea=(69465.5,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH <=> C2H4 + H2O""", ) entry( - index = 348, + index = 323, label = "C2H5OH <=> CH3 + CH2OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.2e+54,'s^-1'), n=-12.9, Ea=(100006,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.18e+59,'s^-1'), n=-14, Ea=(99906.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.62e+66,'s^-1'), n=-15.3, Ea=(105390,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.55e+64,'s^-1'), n=-14.5, Ea=(106183,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.55e+58,'s^-1'), n=-12.3, Ea=(105768,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.78e+47,'s^-1'), n=-8.96, Ea=(101059,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.2e+54,'s^-1'), n=-12.9, Ea=(100006,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.18e+59,'s^-1'), n=-14, Ea=(99906.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.62e+66,'s^-1'), n=-15.3, Ea=(105390,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.55e+64,'s^-1'), n=-14.5, Ea=(106183,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.55e+58,'s^-1'), n=-12.3, Ea=(105768,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.78e+47,'s^-1'), n=-8.96, Ea=(101059,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH <=> CH3 + CH2OH""", ) entry( - index = 349, + index = 324, label = "C2H5OH <=> C2H5 + OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.1e+46,'s^-1'), n=-11.3, Ea=(111053,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.86e+56,'s^-1'), n=-13.5, Ea=(107238,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.65e+63,'s^-1'), n=-15, Ea=(109623,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.46e+65,'s^-1'), n=-14.9, Ea=(112345,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.79e+61,'s^-1'), n=-13.4, Ea=(113080,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.17e+51,'s^-1'), n=-10.3, Ea=(109941,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.1e+46,'s^-1'), n=-11.3, Ea=(111053,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.86e+56,'s^-1'), n=-13.5, Ea=(107238,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.65e+63,'s^-1'), n=-15, Ea=(109623,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.46e+65,'s^-1'), n=-14.9, Ea=(112345,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.79e+61,'s^-1'), n=-13.4, Ea=(113080,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.17e+51,'s^-1'), n=-10.3, Ea=(109941,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH <=> C2H5 + OH""", ) entry( - index = 350, + index = 325, label = "C2H5OH + O2 <=> PC2H4OH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(52800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(52800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + O2 <=> PC2H4OH + HO2""", ) entry( - index = 351, + index = 326, label = "C2H5OH + O2 <=> SC2H4OH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(50150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(50150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + O2 <=> SC2H4OH + HO2""", ) entry( - index = 352, + index = 327, label = "C2H5OH + H <=> SC2H4OH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(87900,'cm^3/(mol*s)'), n=2.68, Ea=(2910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(87900,'cm^3/(mol*s)'), n=2.68, Ea=(2910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + H <=> SC2H4OH + H2""", ) entry( - index = 353, + index = 328, label = "C2H5OH + H <=> PC2H4OH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(53100,'cm^3/(mol*s)'), n=2.81, Ea=(7490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(53100,'cm^3/(mol*s)'), n=2.81, Ea=(7490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + H <=> PC2H4OH + H2""", ) entry( - index = 354, + index = 329, label = "C2H5OH + H <=> C2H5O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(945,'cm^3/(mol*s)'), n=3.14, Ea=(8701.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(945,'cm^3/(mol*s)'), n=3.14, Ea=(8701.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + H <=> C2H5O + H2""", ) entry( - index = 355, + index = 330, label = "C2H5OH + OH <=> SC2H4OH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(71700,'cm^3/(mol*s)'), n=2.54, Ea=(-1534,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(71700,'cm^3/(mol*s)'), n=2.54, Ea=(-1534,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + OH <=> SC2H4OH + H2O""", ) entry( - index = 356, + index = 331, label = "C2H5OH + OH <=> PC2H4OH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7,'cm^3/(mol*s)'), n=3.38, Ea=(-2394.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7,'cm^3/(mol*s)'), n=3.38, Ea=(-2394.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + OH <=> PC2H4OH + H2O""", ) entry( - index = 357, + index = 332, label = "C2H5OH + OH <=> C2H5O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00581,'cm^3/(mol*s)'), n=4.28, Ea=(-3560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00581,'cm^3/(mol*s)'), n=4.28, Ea=(-3560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + OH <=> C2H5O + H2O""", ) entry( - index = 358, + index = 333, label = "C2H5OH + HO2 <=> SC2H4OH + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e-05,'cm^3/(mol*s)'), n=5.26, Ea=(7475.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e-05,'cm^3/(mol*s)'), n=5.26, Ea=(7475.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> SC2H4OH + H2O2""", ) entry( - index = 359, + index = 334, label = "C2H5OH + HO2 <=> PC2H4OH + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.03986,'cm^3/(mol*s)'), n=4.3, Ea=(15333,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.03986,'cm^3/(mol*s)'), n=4.3, Ea=(15333,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> PC2H4OH + H2O2""", ) entry( - index = 360, + index = 335, label = "C2H5OH + HO2 <=> C2H5O + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.47e-07,'cm^3/(mol*s)'), n=5.3, Ea=(10533.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.47e-07,'cm^3/(mol*s)'), n=5.3, Ea=(10533.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> C2H5O + H2O2""", ) entry( - index = 361, + index = 336, label = "C2H5OH + CH3O2 <=> PC2H4OH + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(12300,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(12300,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CH3O2 <=> PC2H4OH + CH3O2H""", ) entry( - index = 362, + index = 337, label = "C2H5OH + CH3O2 <=> SC2H4OH + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CH3O2 <=> SC2H4OH + CH3O2H""", ) entry( - index = 363, + index = 338, label = "C2H5OH + CH3O2 <=> C2H5O + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CH3O2 <=> C2H5O + CH3O2H""", ) entry( - index = 364, + index = 339, label = "C2H5OH + O <=> PC2H4OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(969,'cm^3/(mol*s)'), n=3.23, Ea=(4658,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(969,'cm^3/(mol*s)'), n=3.23, Ea=(4658,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + O <=> PC2H4OH + OH""", ) entry( - index = 365, + index = 340, label = "C2H5OH + O <=> SC2H4OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(145000,'cm^3/(mol*s)'), n=2.47, Ea=(876,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(145000,'cm^3/(mol*s)'), n=2.47, Ea=(876,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + O <=> SC2H4OH + OH""", ) entry( - index = 366, + index = 341, label = "C2H5OH + O <=> C2H5O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00146,'cm^3/(mol*s)'), n=4.73, Ea=(1727,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00146,'cm^3/(mol*s)'), n=4.73, Ea=(1727,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + O <=> C2H5O + OH""", ) entry( - index = 367, + index = 342, label = "C2H5OH + CH3 <=> PC2H4OH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(330,'cm^3/(mol*s)'), n=3.3, Ea=(12290,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(330,'cm^3/(mol*s)'), n=3.3, Ea=(12290,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> PC2H4OH + CH4""", ) entry( - index = 368, + index = 343, label = "C2H5OH + CH3 <=> SC2H4OH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(19.93,'cm^3/(mol*s)'), n=3.37, Ea=(7634,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(19.93,'cm^3/(mol*s)'), n=3.37, Ea=(7634,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> SC2H4OH + CH4""", ) entry( - index = 369, + index = 344, label = "C2H5OH + CH3 <=> C2H5O + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.035,'cm^3/(mol*s)'), n=3.57, Ea=(7721,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.035,'cm^3/(mol*s)'), n=3.57, Ea=(7721,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> C2H5O + CH4""", ) entry( - index = 370, + index = 345, label = "C2H5OH + C2H5 <=> PC2H4OH + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + C2H5 <=> PC2H4OH + C2H6""", ) entry( - index = 371, + index = 346, label = "C2H5OH + C2H5 <=> SC2H4OH + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + C2H5 <=> SC2H4OH + C2H6""", ) entry( - index = 372, + index = 347, label = "SC2H4OH <=> CH3CHO + H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(5.69e+52,'s^-1'), n=-13.38, Ea=(45049,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.29e+56,'s^-1'), n=-14.12, Ea=(48129,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.58e+57,'s^-1'), n=-14.16, Ea=(50743,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.36e+55,'s^-1'), n=-13.15, Ea=(51886,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+48,'s^-1'), n=-10.64, Ea=(50297,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.26e+44,'s^-1'), n=-9.59, Ea=(49218,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.01e+40,'s^-1'), n=-8.06, Ea=(47439,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+36,'s^-1'), n=-6.84, Ea=(45899,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(5.69e+52,'s^-1'), n=-13.38, Ea=(45049,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.29e+56,'s^-1'), n=-14.12, Ea=(48129,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.58e+57,'s^-1'), n=-14.16, Ea=(50743,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.36e+55,'s^-1'), n=-13.15, Ea=(51886,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+48,'s^-1'), n=-10.64, Ea=(50297,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.26e+44,'s^-1'), n=-9.59, Ea=(49218,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.01e+40,'s^-1'), n=-8.06, Ea=(47439,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+36,'s^-1'), n=-6.84, Ea=(45899,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC2H4OH <=> CH3CHO + H""", ) entry( - index = 373, + index = 348, label = "SC2H4OH <=> C2H3OH + H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(5.4e+46,'s^-1'), n=-11.63, Ea=(44323,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.21e+51,'s^-1'), n=-12.55, Ea=(47240,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.87e+54,'s^-1'), n=-13.15, Ea=(50702,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.79e+53,'s^-1'), n=-12.51, Ea=(52560,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.33e+46,'s^-1'), n=-10.2, Ea=(51441,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.87e+43,'s^-1'), n=-9.17, Ea=(50440,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.08e+38,'s^-1'), n=-7.65, Ea=(48713,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.12e+34,'s^-1'), n=-6.41, Ea=(47182,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(5.4e+46,'s^-1'), n=-11.63, Ea=(44323,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.21e+51,'s^-1'), n=-12.55, Ea=(47240,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.87e+54,'s^-1'), n=-13.15, Ea=(50702,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.79e+53,'s^-1'), n=-12.51, Ea=(52560,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.33e+46,'s^-1'), n=-10.2, Ea=(51441,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.87e+43,'s^-1'), n=-9.17, Ea=(50440,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.08e+38,'s^-1'), n=-7.65, Ea=(48713,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.12e+34,'s^-1'), n=-6.41, Ea=(47182,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC2H4OH <=> C2H3OH + H""", ) entry( - index = 374, + index = 349, label = "SC2H4OH <=> C2H5O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(5.48e+45,'s^-1'), n=-11.63, Ea=(44328,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.54e+49,'s^-1'), n=-12.37, Ea=(46445,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+54,'s^-1'), n=-13.4, Ea=(50330,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.81e+55,'s^-1'), n=-13.31, Ea=(53132,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.58e+49,'s^-1'), n=-11.32, Ea=(52714,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.11e+46,'s^-1'), n=-10.33, Ea=(51834,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.68e+41,'s^-1'), n=-8.83, Ea=(50202,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.54e+37,'s^-1'), n=-7.58, Ea=(48697,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(5.48e+45,'s^-1'), n=-11.63, Ea=(44328,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.54e+49,'s^-1'), n=-12.37, Ea=(46445,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+54,'s^-1'), n=-13.4, Ea=(50330,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.81e+55,'s^-1'), n=-13.31, Ea=(53132,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.58e+49,'s^-1'), n=-11.32, Ea=(52714,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.11e+46,'s^-1'), n=-10.33, Ea=(51834,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.68e+41,'s^-1'), n=-8.83, Ea=(50202,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.54e+37,'s^-1'), n=-7.58, Ea=(48697,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC2H4OH <=> C2H5O""", ) entry( - index = 375, + index = 350, label = "SC2H4OH <=> PC2H4OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(2.65e+36,'s^-1'), n=-8.86, Ea=(51019,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.56e+37,'s^-1'), n=-8.89, Ea=(51114,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.14e+39,'s^-1'), n=-9.19, Ea=(51912,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.82e+44,'s^-1'), n=-10.34, Ea=(55296,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.26e+48,'s^-1'), n=-11.06, Ea=(59458,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.84e+47,'s^-1'), n=-10.74, Ea=(59901,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.23e+45,'s^-1'), n=-9.84, Ea=(59604,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+42,'s^-1'), n=-8.83, Ea=(58737,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(2.65e+36,'s^-1'), n=-8.86, Ea=(51019,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.56e+37,'s^-1'), n=-8.89, Ea=(51114,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.14e+39,'s^-1'), n=-9.19, Ea=(51912,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.82e+44,'s^-1'), n=-10.34, Ea=(55296,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.26e+48,'s^-1'), n=-11.06, Ea=(59458,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.84e+47,'s^-1'), n=-10.74, Ea=(59901,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.23e+45,'s^-1'), n=-9.84, Ea=(59604,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+42,'s^-1'), n=-8.83, Ea=(58737,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC2H4OH <=> PC2H4OH""", ) entry( - index = 376, + index = 351, label = "O2C2H4OH <=> PC2H4OH + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+16,'s^-1'), n=-1, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+16,'s^-1'), n=-1, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2C2H4OH <=> PC2H4OH + O2""", ) entry( - index = 377, + index = 352, label = "O2C2H4OH => OH + CH2O + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.125e+09,'s^-1'), n=0, Ea=(18900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.125e+09,'s^-1'), n=0, Ea=(18900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2C2H4OH => OH + CH2O + CH2O""", ) entry( - index = 378, + index = 353, label = "SC2H4OH + O2 <=> CH3CHO + HO2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.26e+17,'cm^3/(mol*s)'), n=-1.637, Ea=(838,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.26e+17,'cm^3/(mol*s)'), n=-1.637, Ea=(838,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.28e+17,'cm^3/(mol*s)'), n=-1.638, Ea=(839,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.54e+18,'cm^3/(mol*s)'), n=-1.771, Ea=(1120,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.78e+20,'cm^3/(mol*s)'), n=-2.429, Ea=(3090,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.26e+17,'cm^3/(mol*s)'), n=-1.637, Ea=(838,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.26e+17,'cm^3/(mol*s)'), n=-1.637, Ea=(838,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.28e+17,'cm^3/(mol*s)'), n=-1.638, Ea=(839,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.54e+18,'cm^3/(mol*s)'), n=-1.771, Ea=(1120,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.78e+20,'cm^3/(mol*s)'), n=-2.429, Ea=(3090,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC2H4OH + O2 <=> CH3CHO + HO2""", ) entry( - index = 379, + index = 354, label = "SC2H4OH + O2 <=> C2H3OH + HO2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(512,'cm^3/(mol*s)'), n=2.496, Ea=(-414,'cal/mol'), T0=(1,'K')), Arrhenius(A=(533,'cm^3/(mol*s)'), n=2.49, Ea=(-402,'cal/mol'), T0=(1,'K')), Arrhenius(A=(762,'cm^3/(mol*s)'), n=2.446, Ea=(-296,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8920,'cm^3/(mol*s)'), n=2.146, Ea=(470,'cal/mol'), T0=(1,'K')), Arrhenius(A=(438000,'cm^3/(mol*s)'), n=1.699, Ea=(2330,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(512,'cm^3/(mol*s)'), n=2.496, Ea=(-414,'cal/mol'), T0=(1,'K')), Arrhenius(A=(533,'cm^3/(mol*s)'), n=2.49, Ea=(-402,'cal/mol'), T0=(1,'K')), Arrhenius(A=(762,'cm^3/(mol*s)'), n=2.446, Ea=(-296,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8920,'cm^3/(mol*s)'), n=2.146, Ea=(470,'cal/mol'), T0=(1,'K')), Arrhenius(A=(438000,'cm^3/(mol*s)'), n=1.699, Ea=(2330,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC2H4OH + O2 <=> C2H3OH + HO2""", ) entry( - index = 380, + index = 355, label = "CH3COCH3 <=> CH3CO + CH3", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.05e+58,'s^-1'), n=-12.796, Ea=(100030,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+51,'s^-1'), n=-10.574, Ea=(98221.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.31e+42,'s^-1'), n=-7.657, Ea=(94660.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.16e+33,'s^-1'), n=-4.989, Ea=(90916.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.4e+28,'s^-1'), n=-3.669, Ea=(89022.8,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.05e+58,'s^-1'), n=-12.796, Ea=(100030,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+51,'s^-1'), n=-10.574, Ea=(98221.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.31e+42,'s^-1'), n=-7.657, Ea=(94660.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.16e+33,'s^-1'), n=-4.989, Ea=(90916.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.4e+28,'s^-1'), n=-3.669, Ea=(89022.8,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 <=> CH3CO + CH3""", ) entry( - index = 381, + index = 356, label = "CH3COCH3 + OH <=> CH3COCH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(125000,'cm^3/(mol*s)'), n=2.483, Ea=(445,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(125000,'cm^3/(mol*s)'), n=2.483, Ea=(445,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + OH <=> CH3COCH2 + H2O""", ) entry( - index = 382, + index = 357, label = "CH3COCH3 + H <=> CH3COCH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(980000,'cm^3/(mol*s)'), n=2.43, Ea=(5160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(980000,'cm^3/(mol*s)'), n=2.43, Ea=(5160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + H <=> CH3COCH2 + H2""", ) entry( - index = 383, + index = 358, label = "CH3COCH3 + O <=> CH3COCH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.13e+11,'cm^3/(mol*s)'), n=0.211, Ea=(4890,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.13e+11,'cm^3/(mol*s)'), n=0.211, Ea=(4890,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + O <=> CH3COCH2 + OH""", ) entry( - index = 384, + index = 359, label = "CH3COCH3 + CH3 <=> CH3COCH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.96e+11,'cm^3/(mol*s)'), n=0, Ea=(9784,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.96e+11,'cm^3/(mol*s)'), n=0, Ea=(9784,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + CH3 <=> CH3COCH2 + CH4""", ) entry( - index = 385, + index = 360, label = "CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.34e+11,'cm^3/(mol*s)'), n=0, Ea=(6460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.34e+11,'cm^3/(mol*s)'), n=0, Ea=(6460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH""", ) entry( - index = 386, + index = 361, label = "CH3COCH3 + O2 <=> CH3COCH2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + O2 <=> CH3COCH2 + HO2""", ) entry( - index = 387, + index = 362, label = "CH3COCH3 + HO2 <=> CH3COCH2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + HO2 <=> CH3COCH2 + H2O2""", ) entry( - index = 388, + index = 363, label = "CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3O2H""", ) entry( - index = 389, + index = 364, label = "CH2CO + CH3 <=> CH3COCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(17600,'cm^3/(mol*s)'), n=2.48, Ea=(6130,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(17600,'cm^3/(mol*s)'), n=2.48, Ea=(6130,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + CH3 <=> CH3COCH2""", ) entry( - index = 390, + index = 365, label = "C2H3 + HCO <=> C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + HCO <=> C2H3CHO""", ) entry( - index = 391, + index = 366, label = "C2H3CHO + H <=> C2H3CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.34e+13,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.34e+13,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + H <=> C2H3CO + H2""", ) entry( - index = 392, + index = 367, label = "C2H3CHO + O <=> C2H3CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.94e+12,'cm^3/(mol*s)'), n=0, Ea=(1868,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.94e+12,'cm^3/(mol*s)'), n=0, Ea=(1868,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + O <=> C2H3CO + OH""", ) entry( - index = 393, + index = 368, label = "C2H3CHO + OH <=> C2H3CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.24e+06,'cm^3/(mol*s)'), n=1.5, Ea=(-962,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.24e+06,'cm^3/(mol*s)'), n=1.5, Ea=(-962,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + OH <=> C2H3CO + H2O""", ) entry( - index = 394, + index = 369, label = "C2H3CHO + O2 <=> C2H3CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.005e+13,'cm^3/(mol*s)'), n=0, Ea=(40700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.005e+13,'cm^3/(mol*s)'), n=0, Ea=(40700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + O2 <=> C2H3CO + HO2""", ) entry( - index = 395, + index = 370, label = "C2H3CHO + HO2 <=> C2H3CO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + HO2 <=> C2H3CO + H2O2""", ) entry( - index = 396, + index = 371, label = "C2H3CHO + CH3 <=> C2H3CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.608e+06,'cm^3/(mol*s)'), n=1.78, Ea=(5911,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.608e+06,'cm^3/(mol*s)'), n=1.78, Ea=(5911,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + CH3 <=> C2H3CO + CH4""", ) entry( - index = 397, + index = 372, label = "C2H3CHO + C2H3 <=> C2H3CO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(8440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(8440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + C2H3 <=> C2H3CO + C2H4""", ) entry( - index = 398, + index = 373, label = "C2H3CHO + CH3O <=> C2H3CO + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + CH3O <=> C2H3CO + CH3OH""", ) entry( - index = 399, + index = 374, label = "C2H3CHO + CH3O2 <=> C2H3CO + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + CH3O2 <=> C2H3CO + CH3O2H""", ) entry( - index = 400, + index = 375, label = "C2H3 + CO <=> C2H3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.51e+11,'cm^3/(mol*s)'), n=0, Ea=(4810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.51e+11,'cm^3/(mol*s)'), n=0, Ea=(4810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CO <=> C2H3CO""", ) entry( - index = 401, + index = 376, label = "C2H5 + HCO <=> C2H5CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + HCO <=> C2H5CHO""", ) entry( - index = 402, + index = 377, label = "C2H5CHO + H <=> C2H5CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + H <=> C2H5CO + H2""", ) entry( - index = 403, + index = 378, label = "C2H5CHO + O <=> C2H5CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(1790,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(1790,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + O <=> C2H5CO + OH""", ) entry( - index = 404, + index = 379, label = "C2H5CHO + OH <=> C2H5CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.69e+10,'cm^3/(mol*s)'), n=0.76, Ea=(-340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.69e+10,'cm^3/(mol*s)'), n=0.76, Ea=(-340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + OH <=> C2H5CO + H2O""", ) entry( - index = 405, + index = 380, label = "C2H5CHO + CH3 <=> C2H5CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.608e+06,'cm^3/(mol*s)'), n=1.78, Ea=(5911,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.608e+06,'cm^3/(mol*s)'), n=1.78, Ea=(5911,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + CH3 <=> C2H5CO + CH4""", ) entry( - index = 406, + index = 381, label = "C2H5CHO + HO2 <=> C2H5CO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(13600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(13600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + HO2 <=> C2H5CO + H2O2""", ) entry( - index = 407, + index = 382, label = "C2H5CHO + CH3O <=> C2H5CO + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + CH3O <=> C2H5CO + CH3OH""", ) entry( - index = 408, + index = 383, label = "C2H5CHO + CH3O2 <=> C2H5CO + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + CH3O2 <=> C2H5CO + CH3O2H""", ) entry( - index = 409, + index = 384, label = "C2H5CHO + C2H5 <=> C2H5CO + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C2H5 <=> C2H5CO + C2H6""", ) entry( - index = 410, + index = 385, label = "C2H5CHO + C2H5O <=> C2H5CO + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.026e+11,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.026e+11,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C2H5O <=> C2H5CO + C2H5OH""", ) entry( - index = 411, + index = 386, label = "C2H5CHO + C2H5O2 <=> C2H5CO + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C2H5O2 <=> C2H5CO + C2H5O2H""", ) entry( - index = 412, + index = 387, label = "C2H5CHO + O2 <=> C2H5CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.005e+13,'cm^3/(mol*s)'), n=0, Ea=(40700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.005e+13,'cm^3/(mol*s)'), n=0, Ea=(40700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + O2 <=> C2H5CO + HO2""", ) entry( - index = 413, + index = 388, label = "C2H5CHO + CH3CO3 <=> C2H5CO + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + CH3CO3 <=> C2H5CO + CH3CO3H""", ) entry( - index = 414, + index = 389, label = "C2H5CHO + C2H3 <=> C2H5CO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(8440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(8440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C2H3 <=> C2H5CO + C2H4""", ) entry( - index = 415, + index = 390, label = "C2H5 + CO <=> C2H5CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.51e+11,'cm^3/(mol*s)'), n=0, Ea=(4810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.51e+11,'cm^3/(mol*s)'), n=0, Ea=(4810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CO <=> C2H5CO""", ) entry( - index = 416, + index = 391, label = "CH3OCH3 <=> CH3 + CH3O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.38e+21,'s^-1'), n=-1.57, Ea=(83890,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.52e+15,'cm^3/(mol*s)'), n=0, Ea=(42790,'cal/mol'), T0=(1,'K')), alpha=0.454, T3=(1e-30,'K'), T1=(2510,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.38e+21,'s^-1'), n=-1.57, Ea=(83890,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.52e+15,'cm^3/(mol*s)'), n=0, Ea=(42790,'cal/mol'), T0=(1,'K')), alpha=0.454, T3=(1e-30,'K'), T1=(2510,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3OCH3 <=> CH3 + CH3O""", ) entry( - index = 417, + index = 392, label = "CH3OCH3 + OH <=> CH3OCH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.324e+06,'cm^3/(mol*s)'), n=2, Ea=(-651.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.324e+06,'cm^3/(mol*s)'), n=2, Ea=(-651.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH3 + OH <=> CH3OCH2 + H2O""", ) entry( - index = 418, + index = 393, label = "CH3OCH3 + H <=> CH3OCH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.721e+06,'cm^3/(mol*s)'), n=2.09, Ea=(3384,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.721e+06,'cm^3/(mol*s)'), n=2.09, Ea=(3384,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH3 + H <=> CH3OCH2 + H2""", ) entry( - index = 419, + index = 394, label = "CH3OCH3 + O <=> CH3OCH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.75e+08,'cm^3/(mol*s)'), n=1.36, Ea=(2250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.75e+08,'cm^3/(mol*s)'), n=1.36, Ea=(2250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH3 + O <=> CH3OCH2 + OH""", ) entry( - index = 420, + index = 395, label = "CH3OCH3 + HO2 <=> CH3OCH2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(867,'cm^3/(mol*s)'), n=3.01, Ea=(12090,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(867,'cm^3/(mol*s)'), n=3.01, Ea=(12090,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH3 + HO2 <=> CH3OCH2 + H2O2""", ) entry( - index = 421, + index = 396, label = "CH3OCH3 + CH3O2 <=> CH3OCH2 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(312,'cm^3/(mol*s)'), n=3.12, Ea=(13190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(312,'cm^3/(mol*s)'), n=3.12, Ea=(13190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH3 + CH3O2 <=> CH3OCH2 + CH3O2H""", ) entry( - index = 422, + index = 397, label = "CH3OCH3 + CH3 <=> CH3OCH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.445e-06,'cm^3/(mol*s)'), n=5.73, Ea=(5700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.445e-06,'cm^3/(mol*s)'), n=5.73, Ea=(5700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH3 + CH3 <=> CH3OCH2 + CH4""", ) entry( - index = 423, + index = 398, label = "CH3OCH3 + O2 <=> CH3OCH2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(44910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(44910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH3 + O2 <=> CH3OCH2 + HO2""", ) entry( - index = 424, + index = 399, label = "CH3OCH3 + CH3O <=> CH3OCH2 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.02e+11,'cm^3/(mol*s)'), n=0, Ea=(4074,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.02e+11,'cm^3/(mol*s)'), n=0, Ea=(4074,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH3 + CH3O <=> CH3OCH2 + CH3OH""", ) entry( - index = 425, + index = 400, label = "CH3OCH3 + O2CHO <=> CH3OCH2 + HO2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(44250,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(44250,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH3 + O2CHO <=> CH3OCH2 + HO2CHO""", ) entry( - index = 426, + index = 401, label = "CH3OCH3 + OCHO <=> CH3OCH2 + HOCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(17690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(17690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH3 + OCHO <=> CH3OCH2 + HOCHO""", ) entry( - index = 427, + index = 402, label = "CH3OCH2 <=> CH2O + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'s^-1'), n=0, Ea=(25500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+13,'s^-1'), n=0, Ea=(25500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH2 <=> CH2O + CH3""", ) entry( - index = 428, + index = 403, label = "CH3OCH2 + CH3O <=> CH3OCH3 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH2 + CH3O <=> CH3OCH3 + CH2O""", ) entry( - index = 429, + index = 404, label = "CH3OCH2 + CH2O <=> CH3OCH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5490,'cm^3/(mol*s)'), n=2.8, Ea=(5862,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5490,'cm^3/(mol*s)'), n=2.8, Ea=(5862,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH2 + CH2O <=> CH3OCH3 + HCO""", ) entry( - index = 430, + index = 405, label = "CH3OCH2 + CH3CHO <=> CH3OCH3 + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(8499,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(8499,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH2 + CH3CHO <=> CH3OCH3 + CH3CO""", ) entry( - index = 431, + index = 406, label = "CH3O + CH2O <=> CH3OCH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7960,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7960,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH2O <=> CH3OCH2O""", ) entry( - index = 432, + index = 407, label = "CH3OCH2O + O2 <=> CH3OCHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCH2O + O2 <=> CH3OCHO + HO2""", ) entry( - index = 433, + index = 408, label = "CH3OCHO + H <=> CH3OCH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7838,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7838,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + H <=> CH3OCH2O""", ) entry( - index = 434, + index = 409, label = "CH2O + OCHO <=> OCH2OCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.25e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + OCHO <=> OCH2OCHO""", ) entry( - index = 435, + index = 410, label = "OCH2OCHO <=> HOCH2OCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'s^-1'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'s^-1'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OCH2OCHO <=> HOCH2OCO""", ) entry( - index = 436, + index = 411, label = "HOCH2O + CO <=> HOCH2OCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCH2O + CO <=> HOCH2OCO""", ) entry( - index = 437, + index = 412, label = "CH2OH + CO2 <=> HOCH2OCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(35720,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(35720,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CO2 <=> HOCH2OCO""", ) entry( - index = 438, + index = 413, label = "CH2OCHO + H <=> CH3OCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCHO + H <=> CH3OCHO""", ) entry( - index = 439, + index = 414, label = "CH3OCO + H <=> CH3OCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCO + H <=> CH3OCHO""", ) entry( - index = 440, + index = 415, label = "CH3OCHO <=> CH3OH + CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(62500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.143e+60,'cm^3/(mol*s)'), n=-12.07, Ea=(75400,'cal/mol'), T0=(1,'K')), alpha=0.78, T3=(8.28e+09,'K'), T1=(438.9,'K'), T2=(6.7e+08,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(62500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.143e+60,'cm^3/(mol*s)'), n=-12.07, Ea=(75400,'cal/mol'), T0=(1,'K')), alpha=0.78, T3=(8.28e+09,'K'), T1=(438.9,'K'), T2=(6.7e+08,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3OCHO <=> CH3OH + CO""", ) entry( - index = 441, + index = 416, label = "CH3O + HCO <=> CH3OCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + HCO <=> CH3OCHO""", ) entry( - index = 442, + index = 417, label = "CH3 + OCHO <=> CH3OCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + OCHO <=> CH3OCHO""", ) entry( - index = 443, + index = 418, label = "CH3OCHO + O2 <=> CH3OCO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(49700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(49700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + O2 <=> CH3OCO + HO2""", ) entry( - index = 444, + index = 419, label = "CH3OCHO + O2 <=> CH2OCHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(52000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(52000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + O2 <=> CH2OCHO + HO2""", ) entry( - index = 445, + index = 420, label = "CH3OCHO + OH <=> CH3OCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + OH <=> CH3OCO + H2O""", ) entry( - index = 446, + index = 421, label = "CH3OCHO + OH <=> CH2OCHO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.27e+09,'cm^3/(mol*s)'), n=0.97, Ea=(1586,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.27e+09,'cm^3/(mol*s)'), n=0.97, Ea=(1586,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + OH <=> CH2OCHO + H2O""", ) entry( - index = 447, + index = 422, label = "CH3OCHO + HO2 <=> CH3OCO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4820,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4820,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + HO2 <=> CH3OCO + H2O2""", ) entry( - index = 448, + index = 423, label = "CH3OCHO + HO2 <=> CH2OCHO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(23800,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(23800,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + HO2 <=> CH2OCHO + H2O2""", ) entry( - index = 449, + index = 424, label = "CH3OCHO + O <=> CH3OCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(275500,'cm^3/(mol*s)'), n=2.45, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(275500,'cm^3/(mol*s)'), n=2.45, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + O <=> CH3OCO + OH""", ) entry( - index = 450, + index = 425, label = "CH3OCHO + O <=> CH2OCHO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(980000,'cm^3/(mol*s)'), n=2.43, Ea=(4750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(980000,'cm^3/(mol*s)'), n=2.43, Ea=(4750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + O <=> CH2OCHO + OH""", ) entry( - index = 451, + index = 426, label = "CH3OCHO + H <=> CH3OCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + H <=> CH3OCO + H2""", ) entry( - index = 452, + index = 427, label = "CH3OCHO + H <=> CH2OCHO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + H <=> CH2OCHO + H2""", ) entry( - index = 453, + index = 428, label = "CH3OCHO + CH3 <=> CH3OCO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.755,'cm^3/(mol*s)'), n=3.46, Ea=(5481,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.755,'cm^3/(mol*s)'), n=3.46, Ea=(5481,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + CH3 <=> CH3OCO + CH4""", ) entry( - index = 454, + index = 429, label = "CH3OCHO + CH3 <=> CH2OCHO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.452,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.452,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + CH3 <=> CH2OCHO + CH4""", ) entry( - index = 455, + index = 430, label = "CH3OCHO + CH3O <=> CH3OCO + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.48e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.48e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + CH3O <=> CH3OCO + CH3OH""", ) entry( - index = 456, + index = 431, label = "CH3OCHO + CH3O <=> CH2OCHO + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.17e+11,'cm^3/(mol*s)'), n=0, Ea=(6458,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.17e+11,'cm^3/(mol*s)'), n=0, Ea=(6458,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + CH3O <=> CH2OCHO + CH3OH""", ) entry( - index = 457, + index = 432, label = "CH3OCHO + CH3O2 <=> CH3OCO + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4820,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4820,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + CH3O2 <=> CH3OCO + CH3O2H""", ) entry( - index = 458, + index = 433, label = "CH3OCHO + CH3O2 <=> CH2OCHO + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(23800,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(23800,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + CH3O2 <=> CH2OCHO + CH3O2H""", ) entry( - index = 459, + index = 434, label = "CH3OCHO + HCO <=> CH3OCO + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+06,'cm^3/(mol*s)'), n=1.9, Ea=(17010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+06,'cm^3/(mol*s)'), n=1.9, Ea=(17010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + HCO <=> CH3OCO + CH2O""", ) entry( - index = 460, + index = 435, label = "CH3OCHO + HCO <=> CH2OCHO + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(102500,'cm^3/(mol*s)'), n=2.5, Ea=(18430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(102500,'cm^3/(mol*s)'), n=2.5, Ea=(18430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + HCO <=> CH2OCHO + CH2O""", ) entry( - index = 461, + index = 436, label = "CH3OCO <=> CH2OCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.629e+12,'s^-1'), n=-0.18, Ea=(40670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.629e+12,'s^-1'), n=-0.18, Ea=(40670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCO <=> CH2OCHO""", ) entry( - index = 462, + index = 437, label = "CH3 + CO2 <=> CH3OCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.76e+07,'cm^3/(mol*s)'), n=1.54, Ea=(34700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.76e+07,'cm^3/(mol*s)'), n=1.54, Ea=(34700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CO2 <=> CH3OCO""", ) entry( - index = 463, + index = 438, label = "CH3O + CO <=> CH3OCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.55e+06,'cm^3/(mol*s)'), n=2.02, Ea=(5730,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.55e+06,'cm^3/(mol*s)'), n=2.02, Ea=(5730,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CO <=> CH3OCO""", ) entry( - index = 464, + index = 439, label = "CH2O + HCO <=> CH2OCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + HCO <=> CH2OCHO""", ) entry( - index = 465, + index = 440, label = "C3H8 <=> CH3 + C2H5", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.29e+37,'s^-1'), n=-5.84, Ea=(97380,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.64e+74,'cm^3/(mol*s)'), n=-15.74, Ea=(98714,'cal/mol'), T0=(1,'K')), alpha=0.31, T3=(50,'K'), T1=(3000,'K'), T2=(9000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.29e+37,'s^-1'), n=-5.84, Ea=(97380,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.64e+74,'cm^3/(mol*s)'), n=-15.74, Ea=(98714,'cal/mol'), T0=(1,'K')), alpha=0.31, T3=(50,'K'), T1=(3000,'K'), T2=(9000,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is C3H8 <=> CH3 + C2H5""", ) entry( - index = 466, + index = 441, label = "NC3H7 + H <=> C3H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + H <=> C3H8""", ) entry( - index = 467, + index = 442, label = "IC3H7 + H <=> C3H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + H <=> C3H8""", ) entry( - index = 468, + index = 443, label = "C3H8 + O2 <=> IC3H7 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(49640,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(49640,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + O2 <=> IC3H7 + HO2""", ) entry( - index = 469, + index = 444, label = "C3H8 + O2 <=> NC3H7 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(52290,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(52290,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + O2 <=> NC3H7 + HO2""", ) entry( - index = 470, + index = 445, label = "H + C3H8 <=> H2 + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H8 <=> H2 + IC3H7""", ) entry( - index = 471, + index = 446, label = "H + C3H8 <=> H2 + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(349000,'cm^3/(mol*s)'), n=2.69, Ea=(6450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(349000,'cm^3/(mol*s)'), n=2.69, Ea=(6450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H8 <=> H2 + NC3H7""", ) entry( - index = 472, + index = 447, label = "C3H8 + O <=> IC3H7 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(549000,'cm^3/(mol*s)'), n=2.5, Ea=(3140,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(549000,'cm^3/(mol*s)'), n=2.5, Ea=(3140,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + O <=> IC3H7 + OH""", ) entry( - index = 473, + index = 448, label = "C3H8 + O <=> NC3H7 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.71e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5505,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.71e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5505,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + O <=> NC3H7 + OH""", ) entry( - index = 474, + index = 449, label = "C3H8 + OH <=> NC3H7 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.054e+10,'cm^3/(mol*s)'), n=0.97, Ea=(1586,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.054e+10,'cm^3/(mol*s)'), n=0.97, Ea=(1586,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + OH <=> NC3H7 + H2O""", ) entry( - index = 475, + index = 450, label = "C3H8 + OH <=> IC3H7 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.67e+07,'cm^3/(mol*s)'), n=1.61, Ea=(-35,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.67e+07,'cm^3/(mol*s)'), n=1.61, Ea=(-35,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + OH <=> IC3H7 + H2O""", ) entry( - index = 476, + index = 451, label = "C3H8 + HO2 <=> IC3H7 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(63.2,'cm^3/(mol*s)'), n=3.37, Ea=(13720,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(63.2,'cm^3/(mol*s)'), n=3.37, Ea=(13720,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + HO2 <=> IC3H7 + H2O2""", ) entry( - index = 477, + index = 452, label = "C3H8 + HO2 <=> NC3H7 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(40.8,'cm^3/(mol*s)'), n=3.59, Ea=(17160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40.8,'cm^3/(mol*s)'), n=3.59, Ea=(17160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + HO2 <=> NC3H7 + H2O2""", ) entry( - index = 478, + index = 453, label = "CH3 + C3H8 <=> CH4 + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(64000,'cm^3/(mol*s)'), n=2.17, Ea=(7520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(64000,'cm^3/(mol*s)'), n=2.17, Ea=(7520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H8 <=> CH4 + IC3H7""", ) entry( - index = 479, + index = 454, label = "CH3 + C3H8 <=> CH4 + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H8 <=> CH4 + NC3H7""", ) entry( - index = 480, + index = 455, label = "IC3H7 + C3H8 <=> NC3H7 + C3H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(12900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(12900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C3H8 <=> NC3H7 + C3H8""", ) entry( - index = 481, + index = 456, label = "C2H3 + C3H8 <=> C2H4 + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C3H8 <=> C2H4 + IC3H7""", ) entry( - index = 482, + index = 457, label = "C2H3 + C3H8 <=> C2H4 + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C3H8 <=> C2H4 + NC3H7""", ) entry( - index = 483, + index = 458, label = "C2H5 + C3H8 <=> C2H6 + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C3H8 <=> C2H6 + IC3H7""", ) entry( - index = 484, + index = 459, label = "C2H5 + C3H8 <=> C2H6 + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C3H8 <=> C2H6 + NC3H7""", ) entry( - index = 485, + index = 460, label = "C3H8 + C3H5-A <=> NC3H7 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C3H5-A <=> NC3H7 + C3H6""", ) entry( - index = 486, + index = 461, label = "C3H8 + C3H5-A <=> IC3H7 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(16200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(16200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C3H5-A <=> IC3H7 + C3H6""", ) entry( - index = 487, + index = 462, label = "C3H8 + CH3O <=> NC3H7 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CH3O <=> NC3H7 + CH3OH""", ) entry( - index = 488, + index = 463, label = "C3H8 + CH3O <=> IC3H7 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CH3O <=> IC3H7 + CH3OH""", ) entry( - index = 489, + index = 464, label = "CH3O2 + C3H8 <=> CH3O2H + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.386,'cm^3/(mol*s)'), n=3.97, Ea=(18280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.386,'cm^3/(mol*s)'), n=3.97, Ea=(18280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C3H8 <=> CH3O2H + NC3H7""", ) entry( - index = 490, + index = 465, label = "CH3O2 + C3H8 <=> CH3O2H + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(10.19,'cm^3/(mol*s)'), n=3.58, Ea=(14810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(10.19,'cm^3/(mol*s)'), n=3.58, Ea=(14810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C3H8 <=> CH3O2H + IC3H7""", ) entry( - index = 491, + index = 466, label = "C2H5O2 + C3H8 <=> C2H5O2H + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.386,'cm^3/(mol*s)'), n=3.97, Ea=(18280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.386,'cm^3/(mol*s)'), n=3.97, Ea=(18280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + C3H8 <=> C2H5O2H + NC3H7""", ) entry( - index = 492, + index = 467, label = "C2H5O2 + C3H8 <=> C2H5O2H + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(10.19,'cm^3/(mol*s)'), n=3.58, Ea=(14810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(10.19,'cm^3/(mol*s)'), n=3.58, Ea=(14810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + C3H8 <=> C2H5O2H + IC3H7""", ) entry( - index = 493, + index = 468, label = "C3H8 + CH3CO3 <=> IC3H7 + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CH3CO3 <=> IC3H7 + CH3CO3H""", ) entry( - index = 494, + index = 469, label = "C3H8 + CH3CO3 <=> NC3H7 + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CH3CO3 <=> NC3H7 + CH3CO3H""", ) entry( - index = 495, + index = 470, label = "C3H8 + O2CHO <=> NC3H7 + HO2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(55200,'cm^3/(mol*s)'), n=2.55, Ea=(16480,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(55200,'cm^3/(mol*s)'), n=2.55, Ea=(16480,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + O2CHO <=> NC3H7 + HO2CHO""", ) entry( - index = 496, + index = 471, label = "C3H8 + O2CHO <=> IC3H7 + HO2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(14750,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(14750,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + O2CHO <=> IC3H7 + HO2CHO""", ) entry( - index = 497, + index = 472, label = "H + C3H6 <=> IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.24e+11,'cm^3/(mol*s)'), n=0.51, Ea=(1230,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.24e+11,'cm^3/(mol*s)'), n=0.51, Ea=(1230,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H6 <=> IC3H7""", ) entry( - index = 498, + index = 473, label = "IC3H7 + H <=> C2H5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + H <=> C2H5 + CH3""", ) entry( - index = 499, + index = 474, label = "IC3H7 + O2 <=> C3H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e-19,'cm^3/(mol*s)'), n=0, Ea=(5020,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e-19,'cm^3/(mol*s)'), n=0, Ea=(5020,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + O2 <=> C3H6 + HO2""", ) entry( - index = 500, + index = 475, label = "IC3H7 + OH <=> C3H6 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + OH <=> C3H6 + H2O""", ) entry( - index = 501, + index = 476, label = "IC3H7 + O <=> CH3COCH3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.818e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.818e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + O <=> CH3COCH3 + H""", ) entry( - index = 502, + index = 477, label = "IC3H7 + O <=> CH3CHO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.818e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.818e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + O <=> CH3CHO + CH3""", ) entry( - index = 503, + index = 478, label = "CH3 + C2H4 <=> NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(17600,'cm^3/(mol*s)'), n=2.48, Ea=(6130,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(17600,'cm^3/(mol*s)'), n=2.48, Ea=(6130,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H4 <=> NC3H7""", ) entry( - index = 504, + index = 479, label = "H + C3H6 <=> NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0.51, Ea=(2620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0.51, Ea=(2620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H6 <=> NC3H7""", ) entry( - index = 505, + index = 480, label = "NC3H7 + O2 <=> C3H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e-19,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e-19,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + O2 <=> C3H6 + HO2""", ) entry( - index = 506, + index = 481, label = "C2H5CHO + NC3H7 <=> C2H5CO + C3H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(8440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(8440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + NC3H7 <=> C2H5CO + C3H8""", ) entry( - index = 507, + index = 482, label = "C2H5CHO + IC3H7 <=> C2H5CO + C3H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(8440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(8440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + IC3H7 <=> C2H5CO + C3H8""", ) entry( - index = 508, + index = 483, label = "C2H5CHO + C3H5-A <=> C2H5CO + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(8440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(8440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C3H5-A <=> C2H5CO + C3H6""", ) entry( - index = 509, + index = 484, label = "C2H3 + CH3 <=> C3H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1341,'K'), T1=(60000,'K'), T2=(10140,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1341,'K'), T1=(60000,'K'), T2=(10140,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C3H6""", ) entry( - index = 510, + index = 485, label = "C3H5-A + H <=> C3H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1097,'K'), T1=(1097,'K'), T2=(6860,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1097,'K'), T1=(1097,'K'), T2=(6860,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C3H5-A + H <=> C3H6""", ) entry( - index = 511, + index = 486, label = "C3H6 <=> C3H5-S + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.71e+69,'s^-1'), n=-16.09, Ea=(140000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.71e+69,'s^-1'), n=-16.09, Ea=(140000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 <=> C3H5-S + H""", ) entry( - index = 512, + index = 487, label = "C3H6 <=> C3H5-T + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.62e+71,'s^-1'), n=-16.58, Ea=(139300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.62e+71,'s^-1'), n=-16.58, Ea=(139300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 <=> C3H5-T + H""", ) entry( - index = 513, + index = 488, label = "C3H6 + O <=> C2H5 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=1.76, Ea=(-1216,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=1.76, Ea=(-1216,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H5 + HCO""", ) entry( - index = 514, + index = 489, label = "C3H6 + O => CH2CO + CH3 + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.5e+07,'cm^3/(mol*s)'), n=1.76, Ea=(76,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+07,'cm^3/(mol*s)'), n=1.76, Ea=(76,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O => CH2CO + CH3 + H""", ) entry( - index = 515, + index = 490, label = "C3H6 + O => CH3CHCO + H + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.5e+07,'cm^3/(mol*s)'), n=1.76, Ea=(76,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+07,'cm^3/(mol*s)'), n=1.76, Ea=(76,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O => CH3CHCO + H + H""", ) entry( - index = 516, + index = 491, label = "C3H6 + O <=> C3H5-A + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.24e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.24e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> C3H5-A + OH""", ) entry( - index = 517, + index = 492, label = "C3H6 + O <=> C3H5-S + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8959,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8959,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> C3H5-S + OH""", ) entry( - index = 518, + index = 493, label = "C3H6 + O <=> C3H5-T + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7632,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7632,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> C3H5-T + OH""", ) entry( - index = 519, + index = 494, label = "C3H6 + OH <=> C3H5-A + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.97e+06,'cm^3/(mol*s)'), n=2.2, Ea=(540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.97e+06,'cm^3/(mol*s)'), n=2.2, Ea=(540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + OH <=> C3H5-A + H2O""", ) entry( - index = 520, + index = 495, label = "C3H6 + OH <=> C3H5-S + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.11e+06,'cm^3/(mol*s)'), n=2, Ea=(2778,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.11e+06,'cm^3/(mol*s)'), n=2, Ea=(2778,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + OH <=> C3H5-S + H2O""", ) entry( - index = 521, + index = 496, label = "C3H6 + OH <=> C3H5-T + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.11e+06,'cm^3/(mol*s)'), n=2, Ea=(1451,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.11e+06,'cm^3/(mol*s)'), n=2, Ea=(1451,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + OH <=> C3H5-T + H2O""", ) entry( - index = 522, + index = 497, label = "C3H6 + HO2 <=> C3H5-A + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2.5, Ea=(12340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2.5, Ea=(12340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> C3H5-A + H2O2""", ) entry( - index = 523, + index = 498, label = "C3H6 + HO2 <=> C3H5-S + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(18000,'cm^3/(mol*s)'), n=2.5, Ea=(27620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(18000,'cm^3/(mol*s)'), n=2.5, Ea=(27620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> C3H5-S + H2O2""", ) entry( - index = 524, + index = 499, label = "C3H6 + HO2 <=> C3H5-T + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9000,'cm^3/(mol*s)'), n=2.5, Ea=(23590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9000,'cm^3/(mol*s)'), n=2.5, Ea=(23590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> C3H5-T + H2O2""", ) entry( - index = 525, + index = 500, label = "C3H6 + H <=> C3H5-A + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2492,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2492,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + H <=> C3H5-A + H2""", ) entry( - index = 526, + index = 501, label = "C3H6 + H <=> C3H5-S + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(804000,'cm^3/(mol*s)'), n=2.5, Ea=(12280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(804000,'cm^3/(mol*s)'), n=2.5, Ea=(12280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + H <=> C3H5-S + H2""", ) entry( - index = 527, + index = 502, label = "C3H6 + H <=> C3H5-T + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(405000,'cm^3/(mol*s)'), n=2.5, Ea=(9794,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(405000,'cm^3/(mol*s)'), n=2.5, Ea=(9794,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + H <=> C3H5-T + H2""", ) entry( - index = 528, + index = 503, label = "C3H6 + H <=> C2H4 + CH3", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(8.8e+16,'cm^3/(mol*s)'), n=-1.05, Ea=(6461,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+24,'cm^3/(mol*s)'), n=-3.04, Ea=(15610,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(8.8e+16,'cm^3/(mol*s)'), n=-1.05, Ea=(6461,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+24,'cm^3/(mol*s)'), n=-3.04, Ea=(15610,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + H <=> C2H4 + CH3""", ) entry( - index = 529, + index = 504, label = "C3H6 + O2 <=> C3H5-A + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(39900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(39900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O2 <=> C3H5-A + HO2""", ) entry( - index = 530, + index = 505, label = "C3H6 + O2 <=> C3H5-S + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O2 <=> C3H5-S + HO2""", ) entry( - index = 531, + index = 506, label = "C3H6 + O2 <=> C3H5-T + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(60700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(60700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O2 <=> C3H5-T + HO2""", ) entry( - index = 532, + index = 507, label = "C3H6 + CH3 <=> C3H5-A + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> C3H5-A + CH4""", ) entry( - index = 533, + index = 508, label = "C3H6 + CH3 <=> C3H5-S + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.348,'cm^3/(mol*s)'), n=3.5, Ea=(12850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.348,'cm^3/(mol*s)'), n=3.5, Ea=(12850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> C3H5-S + CH4""", ) entry( - index = 534, + index = 509, label = "C3H6 + CH3 <=> C3H5-T + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> C3H5-T + CH4""", ) entry( - index = 535, + index = 510, label = "C3H6 + C2H5 <=> C3H5-A + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C2H5 <=> C3H5-A + C2H6""", ) entry( - index = 536, + index = 511, label = "C3H6 + CH3CO3 <=> C3H5-A + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.24e+11,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.24e+11,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + CH3CO3 <=> C3H5-A + CH3CO3H""", ) entry( - index = 537, + index = 512, label = "C3H6 + CH3O2 <=> C3H5-A + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.24e+11,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.24e+11,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + CH3O2 <=> C3H5-A + CH3O2H""", ) entry( - index = 538, + index = 513, label = "C3H6 + C2H5O2 <=> C3H5-A + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.24e+11,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.24e+11,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C2H5O2 <=> C3H5-A + C2H5O2H""", ) entry( - index = 539, + index = 514, label = "C3H6 + OH <=> C3H6OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.93e+11,'cm^3/(mol*s)'), n=0, Ea=(-960,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.93e+11,'cm^3/(mol*s)'), n=0, Ea=(-960,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + OH <=> C3H6OH""", ) entry( - index = 540, + index = 515, label = "C2H2 + CH3 <=> C3H5-A", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(8.2e+53,'cm^3/(mol*s)'), n=-13.32, Ea=(33200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.64e+52,'cm^3/(mol*s)'), n=-12.46, Ea=(36127,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.04e+51,'cm^3/(mol*s)'), n=-11.89, Ea=(36476,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+49,'cm^3/(mol*s)'), n=-11.4, Ea=(36700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+44,'cm^3/(mol*s)'), n=-9.63, Ea=(37600,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(8.2e+53,'cm^3/(mol*s)'), n=-13.32, Ea=(33200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.64e+52,'cm^3/(mol*s)'), n=-12.46, Ea=(36127,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.04e+51,'cm^3/(mol*s)'), n=-11.89, Ea=(36476,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+49,'cm^3/(mol*s)'), n=-11.4, Ea=(36700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+44,'cm^3/(mol*s)'), n=-9.63, Ea=(37600,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> C3H5-A""", ) entry( - index = 541, + index = 516, label = "C3H4-A + H <=> C3H5-A", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(9.6e+61,'cm^3/(mol*s)'), n=-14.67, Ea=(26000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.52e+59,'cm^3/(mol*s)'), n=-13.54, Ea=(26949,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.78e+57,'cm^3/(mol*s)'), n=-12.98, Ea=(26785,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.34e+54,'cm^3/(mol*s)'), n=-12.09, Ea=(26187,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+52,'cm^3/(mol*s)'), n=-11.3, Ea=(25400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.9e+41,'cm^3/(mol*s)'), n=-8.06, Ea=(21300,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(9.6e+61,'cm^3/(mol*s)'), n=-14.67, Ea=(26000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.52e+59,'cm^3/(mol*s)'), n=-13.54, Ea=(26949,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.78e+57,'cm^3/(mol*s)'), n=-12.98, Ea=(26785,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.34e+54,'cm^3/(mol*s)'), n=-12.09, Ea=(26187,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+52,'cm^3/(mol*s)'), n=-11.3, Ea=(25400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.9e+41,'cm^3/(mol*s)'), n=-8.06, Ea=(21300,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + H <=> C3H5-A""", ) entry( - index = 542, + index = 517, label = "C3H5-A + HO2 <=> C3H5O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + HO2 <=> C3H5O + OH""", ) entry( - index = 543, + index = 518, label = "C3H5-A + CH3O2 <=> C3H5O + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + CH3O2 <=> C3H5O + CH3O""", ) entry( - index = 544, + index = 519, label = "C3H5-A + H <=> C3H4-A + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1232,'cm^3/(mol*s)'), n=3.035, Ea=(2582,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1232,'cm^3/(mol*s)'), n=3.035, Ea=(2582,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + H <=> C3H4-A + H2""", ) entry( - index = 545, + index = 520, label = "C3H5-A + O <=> C2H3CHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + O <=> C2H3CHO + H""", ) entry( - index = 546, + index = 521, label = "C3H5-A + OH => C2H3CHO + H + H", degeneracy = 1.0, reversible = False, - kinetics = PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(5.3e+37,'cm^3/(mol*s)'), n=-6.71, Ea=(29306,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+20,'cm^3/(mol*s)'), n=-1.56, Ea=(26330,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(5.3e+37,'cm^3/(mol*s)'), n=-6.71, Ea=(29306,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+20,'cm^3/(mol*s)'), n=-1.56, Ea=(26330,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + OH => C2H3CHO + H + H""", ) entry( - index = 547, + index = 522, label = "C3H5-A + OH <=> C3H4-A + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + OH <=> C3H4-A + H2O""", ) entry( - index = 548, + index = 523, label = "C3H5-A + CH3 <=> C3H4-A + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + CH3 <=> C3H4-A + CH4""", ) entry( - index = 549, + index = 524, label = "C3H5-A + C2H5 <=> C2H6 + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C2H5 <=> C2H6 + C3H4-A""", ) entry( - index = 550, + index = 525, label = "C3H5-A + C2H5 <=> C2H4 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C2H5 <=> C2H4 + C3H6""", ) entry( - index = 551, + index = 526, label = "C3H5-A + C2H3 <=> C2H4 + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C2H3 <=> C2H4 + C3H4-A""", ) entry( - index = 552, + index = 527, label = "C3H5-A + C3H5-A <=> C3H4-A + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.43e+10,'cm^3/(mol*s)'), n=0, Ea=(-262,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.43e+10,'cm^3/(mol*s)'), n=0, Ea=(-262,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C3H5-A <=> C3H4-A + C3H6""", ) entry( - index = 553, + index = 528, label = "C3H5-A + O2 <=> C3H4-A + HO2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22428,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.18e+21,'cm^3/(mol*s)'), n=-2.85, Ea=(30755,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22428,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.18e+21,'cm^3/(mol*s)'), n=-2.85, Ea=(30755,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + O2 <=> C3H4-A + HO2""", ) entry( - index = 554, + index = 529, label = "C3H5-A + O2 <=> CH3CO + CH2O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.14e+15,'cm^3/(mol*s)'), n=-1.21, Ea=(21046,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.14e+15,'cm^3/(mol*s)'), n=-1.21, Ea=(21046,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + O2 <=> CH3CO + CH2O""", ) entry( - index = 555, + index = 530, label = "C3H5-A + O2 <=> C2H3CHO + OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.47e+13,'cm^3/(mol*s)'), n=-0.45, Ea=(23017,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.47e+13,'cm^3/(mol*s)'), n=-0.45, Ea=(23017,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + O2 <=> C2H3CHO + OH""", ) entry( - index = 556, + index = 531, label = "C3H5-A + HCO <=> C3H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + HCO <=> C3H6 + CO""", ) entry( - index = 557, + index = 532, label = "C2H3 + CH3 <=> C3H5-A + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18618,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18618,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C3H5-A + H""", ) entry( - index = 558, + index = 533, label = "C3H5-A <=> C3H5-T", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(3.9e+59,'s^-1'), n=-15.42, Ea=(75400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.06e+56,'s^-1'), n=-14.08, Ea=(75868,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.8e+55,'s^-1'), n=-13.59, Ea=(75949,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.86e+53,'s^-1'), n=-12.81, Ea=(75883,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+51,'s^-1'), n=-12.12, Ea=(75700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+43,'s^-1'), n=-9.27, Ea=(74000,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(3.9e+59,'s^-1'), n=-15.42, Ea=(75400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.06e+56,'s^-1'), n=-14.08, Ea=(75868,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.8e+55,'s^-1'), n=-13.59, Ea=(75949,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.86e+53,'s^-1'), n=-12.81, Ea=(75883,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+51,'s^-1'), n=-12.12, Ea=(75700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+43,'s^-1'), n=-9.27, Ea=(74000,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A <=> C3H5-T""", ) entry( - index = 559, + index = 534, label = "C3H5-A <=> C3H5-S", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.3e+55,'s^-1'), n=-14.53, Ea=(73800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.7e+48,'s^-1'), n=-11.73, Ea=(73700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.86e+44,'s^-1'), n=-9.84, Ea=(73400,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.3e+55,'s^-1'), n=-14.53, Ea=(73800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.7e+48,'s^-1'), n=-11.73, Ea=(73700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.86e+44,'s^-1'), n=-9.84, Ea=(73400,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A <=> C3H5-S""", ) entry( - index = 560, + index = 535, label = "C2H2 + CH3 <=> C3H5-S", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.4e+32,'cm^3/(mol*s)'), n=-7.14, Ea=(10000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(13300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+38,'cm^3/(mol*s)'), n=-8.21, Ea=(17100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+39,'cm^3/(mol*s)'), n=-8.06, Ea=(20200,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.4e+32,'cm^3/(mol*s)'), n=-7.14, Ea=(10000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(13300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+38,'cm^3/(mol*s)'), n=-8.21, Ea=(17100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+39,'cm^3/(mol*s)'), n=-8.06, Ea=(20200,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> C3H5-S""", ) entry( - index = 561, + index = 536, label = "C3H5-S + O2 <=> CH3CHO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + O2 <=> CH3CHO + HCO""", ) entry( - index = 562, + index = 537, label = "C3H5-S + H <=> C3H4-A + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.333e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.333e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + H <=> C3H4-A + H2""", ) entry( - index = 563, + index = 538, label = "C3H5-S + CH3 <=> C3H4-A + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + CH3 <=> C3H4-A + CH4""", ) entry( - index = 564, + index = 539, label = "C2H2 + CH3 <=> C3H5-T", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(6.8e+20,'cm^3/(mol*s)'), n=-4.16, Ea=(18000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+23,'cm^3/(mol*s)'), n=-4.6, Ea=(19571,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.31e+25,'cm^3/(mol*s)'), n=-5.06, Ea=(21150,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+27,'cm^3/(mol*s)'), n=-5.55, Ea=(22900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+36,'cm^3/(mol*s)'), n=-7.58, Ea=(31300,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(6.8e+20,'cm^3/(mol*s)'), n=-4.16, Ea=(18000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+23,'cm^3/(mol*s)'), n=-4.6, Ea=(19571,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.31e+25,'cm^3/(mol*s)'), n=-5.06, Ea=(21150,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+27,'cm^3/(mol*s)'), n=-5.55, Ea=(22900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+36,'cm^3/(mol*s)'), n=-7.58, Ea=(31300,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> C3H5-T""", ) entry( - index = 565, + index = 540, label = "C3H4-A + H <=> C3H5-T", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(9.2e+38,'cm^3/(mol*s)'), n=-8.65, Ea=(7000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.46e+42,'cm^3/(mol*s)'), n=-9.43, Ea=(11190,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.47e+43,'cm^3/(mol*s)'), n=-9.59, Ea=(12462,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.98e+44,'cm^3/(mol*s)'), n=-9.7, Ea=(14032,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+45,'cm^3/(mol*s)'), n=-9.69, Ea=(15100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+43,'cm^3/(mol*s)'), n=-8.78, Ea=(16800,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(9.2e+38,'cm^3/(mol*s)'), n=-8.65, Ea=(7000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.46e+42,'cm^3/(mol*s)'), n=-9.43, Ea=(11190,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.47e+43,'cm^3/(mol*s)'), n=-9.59, Ea=(12462,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.98e+44,'cm^3/(mol*s)'), n=-9.7, Ea=(14032,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+45,'cm^3/(mol*s)'), n=-9.69, Ea=(15100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+43,'cm^3/(mol*s)'), n=-8.78, Ea=(16800,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + H <=> C3H5-T""", ) entry( - index = 566, + index = 541, label = "C3H4-P + H <=> C3H5-T", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(4.6e+44,'cm^3/(mol*s)'), n=-10.21, Ea=(10200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+47,'cm^3/(mol*s)'), n=-10.58, Ea=(13690,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.04e+47,'cm^3/(mol*s)'), n=-10.61, Ea=(14707,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.62e+47,'cm^3/(mol*s)'), n=-10.55, Ea=(15910,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7e+47,'cm^3/(mol*s)'), n=-10.4, Ea=(16600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+44,'cm^3/(mol*s)'), n=-9.11, Ea=(17400,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(4.6e+44,'cm^3/(mol*s)'), n=-10.21, Ea=(10200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+47,'cm^3/(mol*s)'), n=-10.58, Ea=(13690,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.04e+47,'cm^3/(mol*s)'), n=-10.61, Ea=(14707,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.62e+47,'cm^3/(mol*s)'), n=-10.55, Ea=(15910,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7e+47,'cm^3/(mol*s)'), n=-10.4, Ea=(16600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+44,'cm^3/(mol*s)'), n=-9.11, Ea=(17400,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + H <=> C3H5-T""", ) entry( - index = 567, + index = 542, label = "C3H5-S + H <=> C3H4-P + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + H <=> C3H4-P + H2""", ) entry( - index = 568, + index = 543, label = "C3H5-S + O <=> C2H4 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + O <=> C2H4 + HCO""", ) entry( - index = 569, + index = 544, label = "C3H5-S + OH => C2H4 + HCO + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + OH => C2H4 + HCO + H""", ) entry( - index = 570, + index = 545, label = "C3H5-S + HO2 => C2H4 + HCO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + HO2 => C2H4 + HCO + OH""", ) entry( - index = 571, + index = 546, label = "C3H5-S + HCO <=> C3H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + HCO <=> C3H6 + CO""", ) entry( - index = 572, + index = 547, label = "C3H5-S + CH3 <=> C3H4-P + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + CH3 <=> C3H4-P + CH4""", ) entry( - index = 573, + index = 548, label = "C3H5-T <=> C3H5-S", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.6e+44,'s^-1'), n=-12.16, Ea=(52200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+52,'s^-1'), n=-13.37, Ea=(57200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+51,'s^-1'), n=-12.43, Ea=(59200,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.6e+44,'s^-1'), n=-12.16, Ea=(52200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+52,'s^-1'), n=-13.37, Ea=(57200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+51,'s^-1'), n=-12.43, Ea=(59200,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T <=> C3H5-S""", ) entry( - index = 574, + index = 549, label = "C3H4-A + H <=> C3H5-S", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-6.52, Ea=(15200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+31,'cm^3/(mol*s)'), n=-6.23, Ea=(18700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+31,'cm^3/(mol*s)'), n=-5.88, Ea=(21500,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-6.52, Ea=(15200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+31,'cm^3/(mol*s)'), n=-6.23, Ea=(18700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+31,'cm^3/(mol*s)'), n=-5.88, Ea=(21500,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + H <=> C3H5-S""", ) entry( - index = 575, + index = 550, label = "C3H4-A + C3H4-A <=> C3H5-A + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(64746.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(64746.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + C3H4-A <=> C3H5-A + C3H3""", ) entry( - index = 576, + index = 551, label = "C3H5-T + O2 <=> C3H4-A + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.89e+30,'cm^3/(mol*s)'), n=-5.59, Ea=(15540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.89e+30,'cm^3/(mol*s)'), n=-5.59, Ea=(15540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + O2 <=> C3H4-A + HO2""", ) entry( - index = 577, + index = 552, label = "C3H5-T + O2 <=> CH3COCH2 + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.81e+17,'cm^3/(mol*s)'), n=-1.36, Ea=(5580,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.81e+17,'cm^3/(mol*s)'), n=-1.36, Ea=(5580,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + O2 <=> CH3COCH2 + O""", ) entry( - index = 578, + index = 553, label = "C3H5-T + O2 <=> CH3CO + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + O2 <=> CH3CO + CH2O""", ) entry( - index = 579, + index = 554, label = "C3H5-T + H <=> C3H4-P + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + H <=> C3H4-P + H2""", ) entry( - index = 580, + index = 555, label = "C3H5-T + CH3 <=> C3H4-P + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + CH3 <=> C3H4-P + CH4""", ) entry( - index = 581, + index = 556, label = "C3H5-T + O <=> CH3 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + O <=> CH3 + CH2CO""", ) entry( - index = 582, + index = 557, label = "C3H5-T + OH => CH3 + CH2CO + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + OH => CH3 + CH2CO + H""", ) entry( - index = 583, + index = 558, label = "C3H5-T + HO2 => CH3 + CH2CO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + HO2 => CH3 + CH2CO + OH""", ) entry( - index = 584, + index = 559, label = "C3H5-T + HCO <=> C3H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + HCO <=> C3H6 + CO""", ) entry( - index = 585, + index = 560, label = "C3H4-P <=> C3H4-A", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,0.4,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(6.4e+61,'s^-1'), n=-14.59, Ea=(88200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.81e+62,'s^-1'), n=-14.63, Ea=(91211,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91117,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.64e+59,'s^-1'), n=-13.59, Ea=(91817,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.12e+58,'s^-1'), n=-13.07, Ea=(92680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+57,'s^-1'), n=-12.62, Ea=(93300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+52,'s^-1'), n=-10.86, Ea=(95400,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,0.4,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(6.4e+61,'s^-1'), n=-14.59, Ea=(88200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.81e+62,'s^-1'), n=-14.63, Ea=(91211,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91117,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.64e+59,'s^-1'), n=-13.59, Ea=(91817,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.12e+58,'s^-1'), n=-13.07, Ea=(92680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+57,'s^-1'), n=-12.62, Ea=(93300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+52,'s^-1'), n=-10.86, Ea=(95400,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P <=> C3H4-A""", ) entry( - index = 586, + index = 561, label = "C3H3 + HO2 <=> C3H4-A + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> C3H4-A + O2""", ) entry( - index = 587, + index = 562, label = "C3H4-A + HO2 => CH2CO + CH2 + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + HO2 => CH2CO + CH2 + OH""", ) entry( - index = 588, + index = 563, label = "C3H4-A + OH <=> CH2CO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.12e+12,'cm^3/(mol*s)'), n=0, Ea=(-397,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.12e+12,'cm^3/(mol*s)'), n=0, Ea=(-397,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + OH <=> CH2CO + CH3""", ) entry( - index = 589, + index = 564, label = "C3H4-A + OH <=> C3H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + OH <=> C3H3 + H2O""", ) entry( - index = 590, + index = 565, label = "C3H4-A + O <=> C2H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + O <=> C2H4 + CO""", ) entry( - index = 591, + index = 566, label = "C3H4-A + O <=> C2H2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.003,'cm^3/(mol*s)'), n=4.61, Ea=(-4243,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.003,'cm^3/(mol*s)'), n=4.61, Ea=(-4243,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + O <=> C2H2 + CH2O""", ) entry( - index = 592, + index = 567, label = "C3H4-A + H <=> C3H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + H <=> C3H3 + H2""", ) entry( - index = 593, + index = 568, label = "C3H4-A + CH3 <=> C3H3 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + CH3 <=> C3H3 + CH4""", ) entry( - index = 594, + index = 569, label = "C3H4-A + C3H5-A <=> C3H3 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + C3H5-A <=> C3H3 + C3H6""", ) entry( - index = 595, + index = 570, label = "C3H4-A + C2H <=> C2H2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + C2H <=> C2H2 + C3H3""", ) entry( - index = 596, + index = 571, label = "C3H4-P <=> CC3H4", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,0.4,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(3.4e+46,'s^-1'), n=-10.97, Ea=(68900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.84e+45,'s^-1'), n=-10.45, Ea=(69284,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69250,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.47e+42,'s^-1'), n=-9.43, Ea=(69089,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.92e+40,'s^-1'), n=-8.69, Ea=(68706,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+38,'s^-1'), n=-8.06, Ea=(68300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+31,'s^-1'), n=-5.69, Ea=(66400,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,0.4,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(3.4e+46,'s^-1'), n=-10.97, Ea=(68900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.84e+45,'s^-1'), n=-10.45, Ea=(69284,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69250,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.47e+42,'s^-1'), n=-9.43, Ea=(69089,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.92e+40,'s^-1'), n=-8.69, Ea=(68706,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+38,'s^-1'), n=-8.06, Ea=(68300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+31,'s^-1'), n=-5.69, Ea=(66400,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P <=> CC3H4""", ) entry( - index = 597, + index = 572, label = "C3H4-P + H <=> C3H4-A + H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(2.3e+15,'cm^3/(mol*s)'), n=-0.26, Ea=(7600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10079,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+18,'cm^3/(mol*s)'), n=-1, Ea=(10756,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.93e+18,'cm^3/(mol*s)'), n=-1.01, Ea=(11523,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.1e+22,'cm^3/(mol*s)'), n=-2.18, Ea=(14800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+27,'cm^3/(mol*s)'), n=-3.58, Ea=(21200,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(2.3e+15,'cm^3/(mol*s)'), n=-0.26, Ea=(7600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10079,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+18,'cm^3/(mol*s)'), n=-1, Ea=(10756,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.93e+18,'cm^3/(mol*s)'), n=-1.01, Ea=(11523,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.1e+22,'cm^3/(mol*s)'), n=-2.18, Ea=(14800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+27,'cm^3/(mol*s)'), n=-3.58, Ea=(21200,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + H <=> C3H4-A + H""", ) entry( - index = 598, + index = 573, label = "C3H4-P + H <=> C3H5-S", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1e+25,'cm^3/(mol*s)'), n=-5, Ea=(1800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+28,'cm^3/(mol*s)'), n=-5.74, Ea=(4300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+34,'cm^3/(mol*s)'), n=-6.88, Ea=(8900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.7e+37,'cm^3/(mol*s)'), n=-7.63, Ea=(13800,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1e+25,'cm^3/(mol*s)'), n=-5, Ea=(1800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+28,'cm^3/(mol*s)'), n=-5.74, Ea=(4300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+34,'cm^3/(mol*s)'), n=-6.88, Ea=(8900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.7e+37,'cm^3/(mol*s)'), n=-7.63, Ea=(13800,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + H <=> C3H5-S""", ) entry( - index = 599, + index = 574, label = "C3H4-P + H <=> C3H5-A", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(1.1e+60,'cm^3/(mol*s)'), n=-14.56, Ea=(28100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.04e+60,'cm^3/(mol*s)'), n=-14.19, Ea=(32642,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.02e+59,'cm^3/(mol*s)'), n=-13.89, Ea=(33953,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+59,'cm^3/(mol*s)'), n=-13.61, Ea=(34900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+55,'cm^3/(mol*s)'), n=-12.07, Ea=(37500,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(1.1e+60,'cm^3/(mol*s)'), n=-14.56, Ea=(28100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.04e+60,'cm^3/(mol*s)'), n=-14.19, Ea=(32642,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.02e+59,'cm^3/(mol*s)'), n=-13.89, Ea=(33953,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+59,'cm^3/(mol*s)'), n=-13.61, Ea=(34900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+55,'cm^3/(mol*s)'), n=-12.07, Ea=(37500,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + H <=> C3H5-A""", ) entry( - index = 600, + index = 575, label = "C3H4-P + H <=> C3H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + H <=> C3H3 + H2""", ) entry( - index = 601, + index = 576, label = "C3H4-P + C3H3 <=> C3H4-A + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C3H3 <=> C3H4-A + C3H3""", ) entry( - index = 602, + index = 577, label = "C3H4-P + O <=> HCCO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + O <=> HCCO + CH3""", ) entry( - index = 603, + index = 578, label = "C3H4-P + O <=> C2H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + O <=> C2H4 + CO""", ) entry( - index = 604, + index = 579, label = "C3H4-P + OH <=> C3H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + OH <=> C3H3 + H2O""", ) entry( - index = 605, + index = 580, label = "C3H4-P + C2H <=> C2H2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C2H <=> C2H2 + C3H3""", ) entry( - index = 606, + index = 581, label = "C3H4-P + CH3 <=> C3H3 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + CH3 <=> C3H3 + CH4""", ) entry( - index = 607, + index = 582, label = "C2H2 + CH3 <=> C3H4-P + H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(4.5e+06,'cm^3/(mol*s)'), n=1.86, Ea=(11600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13644,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.07e+10,'cm^3/(mol*s)'), n=0.85, Ea=(14415,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+11,'cm^3/(mol*s)'), n=0.56, Ea=(15453,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0.39, Ea=(16200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0.37, Ea=(18100,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(4.5e+06,'cm^3/(mol*s)'), n=1.86, Ea=(11600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13644,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.07e+10,'cm^3/(mol*s)'), n=0.85, Ea=(14415,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+11,'cm^3/(mol*s)'), n=0.56, Ea=(15453,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0.39, Ea=(16200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0.37, Ea=(18100,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> C3H4-P + H""", ) entry( - index = 608, + index = 583, label = "CC3H4 <=> C3H4-A", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,0.4,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(2.3e+39,'s^-1'), n=-8.81, Ea=(47800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+40,'s^-1'), n=-9.07, Ea=(48831,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49594,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.81e+41,'s^-1'), n=-9.15, Ea=(50073,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.33e+41,'s^-1'), n=-8.93, Ea=(50475,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.2e+40,'s^-1'), n=-8.6, Ea=(50600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+35,'s^-1'), n=-6.64, Ea=(49500,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,0.4,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(2.3e+39,'s^-1'), n=-8.81, Ea=(47800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+40,'s^-1'), n=-9.07, Ea=(48831,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49594,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.81e+41,'s^-1'), n=-9.15, Ea=(50073,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.33e+41,'s^-1'), n=-8.93, Ea=(50475,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.2e+40,'s^-1'), n=-8.6, Ea=(50600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+35,'s^-1'), n=-6.64, Ea=(49500,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CC3H4 <=> C3H4-A""", ) entry( - index = 609, + index = 584, label = "C3H3 + H <=> C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + H <=> C3H4-P""", ) entry( - index = 610, + index = 585, label = "C3H3 + H <=> C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + H <=> C3H4-A""", ) entry( - index = 611, + index = 586, label = "C2H + CH3 <=> C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + CH3 <=> C3H4-P""", ) entry( - index = 612, + index = 587, label = "C3H3 + HO2 <=> C3H4-P + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> C3H4-P + O2""", ) entry( - index = 613, + index = 588, label = "C3H4-P + HO2 => C2H4 + CO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + HO2 => C2H4 + CO + OH""", ) entry( - index = 614, + index = 589, label = "C3H4-P + OH <=> CH2CO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.0005,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.0005,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + OH <=> CH2CO + CH3""", ) entry( - index = 615, + index = 590, label = "C3H4-P + O <=> C2H3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(2010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(2010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + O <=> C2H3 + HCO""", ) entry( - index = 616, + index = 591, label = "C3H4-P + O <=> C3H3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.65e+08,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.65e+08,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + O <=> C3H3 + OH""", ) entry( - index = 617, + index = 592, label = "C3H4-P + C2H3 <=> C3H3 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C2H3 <=> C3H3 + C2H4""", ) entry( - index = 618, + index = 593, label = "C3H4-P + C3H5-A <=> C3H3 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C3H5-A <=> C3H3 + C3H6""", ) entry( - index = 619, + index = 594, label = "C3H3 + O <=> CH2O + C2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + O <=> CH2O + C2H""", ) entry( - index = 620, + index = 595, label = "C3H3 + O2 <=> CH2CO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2868,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2868,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + O2 <=> CH2CO + HCO""", ) entry( - index = 621, + index = 596, label = "C3H3 + HO2 => OH + CO + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HO2 => OH + CO + C2H3""", ) entry( - index = 622, + index = 597, label = "C3H3 + HCO <=> C3H4-A + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HCO <=> C3H4-A + CO""", ) entry( - index = 623, + index = 598, label = "C3H3 + HCO <=> C3H4-P + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HCO <=> C3H4-P + CO""", ) entry( - index = 624, + index = 599, label = "C2H5 + C2H <=> C3H3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H <=> C3H3 + CH3""", ) entry( - index = 625, + index = 600, label = "C3H4-A + HO2 => C2H4 + CO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + HO2 => C2H4 + CO + OH""", ) entry( - index = 626, + index = 601, label = "C3H4-A + HO2 <=> C3H3 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + HO2 <=> C3H3 + H2O2""", ) entry( - index = 627, + index = 602, label = "C2H2 + CH3 <=> C3H4-A + H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(2.4e+09,'cm^3/(mol*s)'), n=0.91, Ea=(20700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22153,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.33e+10,'cm^3/(mol*s)'), n=0.75, Ea=(22811,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.2e+10,'cm^3/(mol*s)'), n=0.54, Ea=(23950,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+11,'cm^3/(mol*s)'), n=0.35, Ea=(25000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0.11, Ea=(28500,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(2.4e+09,'cm^3/(mol*s)'), n=0.91, Ea=(20700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22153,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.33e+10,'cm^3/(mol*s)'), n=0.75, Ea=(22811,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.2e+10,'cm^3/(mol*s)'), n=0.54, Ea=(23950,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+11,'cm^3/(mol*s)'), n=0.35, Ea=(25000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0.11, Ea=(28500,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> C3H4-A + H""", ) entry( - index = 628, + index = 603, label = "CH3CHCO + OH <=> C2H5 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCO + OH <=> C2H5 + CO2""", ) entry( - index = 629, + index = 604, label = "CH3CHCO + OH <=> SC2H4OH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCO + OH <=> SC2H4OH + CO""", ) entry( - index = 630, + index = 605, label = "CH3CHCO + H <=> C2H5 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1459,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1459,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCO + H <=> C2H5 + CO""", ) entry( - index = 631, + index = 606, label = "CH3CHCO + O <=> CH3CHO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-437,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-437,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCO + O <=> CH3CHO + CO""", ) entry( - index = 632, + index = 607, label = "NC3H7 + HO2 <=> NC3H7O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + HO2 <=> NC3H7O + OH""", ) entry( - index = 633, + index = 608, label = "IC3H7 + HO2 <=> IC3H7O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + HO2 <=> IC3H7O + OH""", ) entry( - index = 634, + index = 609, label = "CH3O2 + NC3H7 <=> CH3O + NC3H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + NC3H7 <=> CH3O + NC3H7O""", ) entry( - index = 635, + index = 610, label = "CH3O2 + IC3H7 <=> CH3O + IC3H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + IC3H7 <=> CH3O + IC3H7O""", ) entry( - index = 636, + index = 611, label = "NC3H7 + O2 <=> NC3H7O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.52e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.52e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + O2 <=> NC3H7O2""", ) entry( - index = 637, + index = 612, label = "IC3H7 + O2 <=> IC3H7O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.54e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.54e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + O2 <=> IC3H7O2""", ) entry( - index = 638, + index = 613, label = "NC3H7O2 + CH3O2 => NC3H7O + CH3O + O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + CH3O2 => NC3H7O + CH3O + O2""", ) entry( - index = 639, + index = 614, label = "IC3H7O2 + CH3O2 => IC3H7O + CH3O + O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + CH3O2 => IC3H7O + CH3O + O2""", ) entry( - index = 640, + index = 615, label = "IC3H7O2 + CH3CO3 => IC3H7O + CH3CO2 + O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + CH3CO3 => IC3H7O + CH3CO2 + O2""", ) entry( - index = 641, + index = 616, label = "NC3H7O2 + CH3CO3 => NC3H7O + CH3CO2 + O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + CH3CO3 => NC3H7O + CH3CO2 + O2""", ) entry( - index = 642, + index = 617, label = "IC3H7O2 + C2H5O2 => IC3H7O + C2H5O + O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + C2H5O2 => IC3H7O + C2H5O + O2""", ) entry( - index = 643, + index = 618, label = "NC3H7O2 + C2H5O2 => NC3H7O + C2H5O + O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + C2H5O2 => NC3H7O + C2H5O + O2""", ) entry( - index = 644, + index = 619, label = "IC3H7O2 + IC3H7O2 => O2 + IC3H7O + IC3H7O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + IC3H7O2 => O2 + IC3H7O + IC3H7O""", ) entry( - index = 645, + index = 620, label = "NC3H7O2 + NC3H7O2 => O2 + NC3H7O + NC3H7O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + NC3H7O2 => O2 + NC3H7O + NC3H7O""", ) entry( - index = 646, + index = 621, label = "IC3H7O2 + NC3H7O2 => IC3H7O + NC3H7O + O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + NC3H7O2 => IC3H7O + NC3H7O + O2""", ) entry( - index = 647, + index = 622, label = "IC3H7O2 + CH3 <=> IC3H7O + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + CH3 <=> IC3H7O + CH3O""", ) entry( - index = 648, + index = 623, label = "IC3H7O2 + C2H5 <=> IC3H7O + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + C2H5 <=> IC3H7O + C2H5O""", ) entry( - index = 649, + index = 624, label = "IC3H7O2 + IC3H7 <=> IC3H7O + IC3H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + IC3H7 <=> IC3H7O + IC3H7O""", ) entry( - index = 650, + index = 625, label = "IC3H7O2 + NC3H7 <=> IC3H7O + NC3H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + NC3H7 <=> IC3H7O + NC3H7O""", ) entry( - index = 651, + index = 626, label = "IC3H7O2 + C3H5-A <=> IC3H7O + C3H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + C3H5-A <=> IC3H7O + C3H5O""", ) entry( - index = 652, + index = 627, label = "NC3H7O2 + CH3 <=> NC3H7O + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + CH3 <=> NC3H7O + CH3O""", ) entry( - index = 653, + index = 628, label = "NC3H7O2 + C2H5 <=> NC3H7O + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + C2H5 <=> NC3H7O + C2H5O""", ) entry( - index = 654, + index = 629, label = "NC3H7O2 + IC3H7 <=> NC3H7O + IC3H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + IC3H7 <=> NC3H7O + IC3H7O""", ) entry( - index = 655, + index = 630, label = "NC3H7O2 + NC3H7 <=> NC3H7O + NC3H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + NC3H7 <=> NC3H7O + NC3H7O""", ) entry( - index = 656, + index = 631, label = "NC3H7O2 + C3H5-A <=> NC3H7O + C3H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + C3H5-A <=> NC3H7O + C3H5O""", ) entry( - index = 657, + index = 632, label = "C2H5 + CH2O <=> NC3H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3496,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3496,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CH2O <=> NC3H7O""", ) entry( - index = 658, + index = 633, label = "C2H5CHO + H <=> NC3H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(6260,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(6260,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + H <=> NC3H7O""", ) entry( - index = 659, + index = 634, label = "CH3 + CH3CHO <=> IC3H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9256,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9256,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3CHO <=> IC3H7O""", ) entry( - index = 660, + index = 635, label = "CH3COCH3 + H <=> IC3H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + H <=> IC3H7O""", ) entry( - index = 661, + index = 636, label = "IC3H7O + O2 <=> CH3COCH3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.09e+09,'cm^3/(mol*s)'), n=0, Ea=(390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.09e+09,'cm^3/(mol*s)'), n=0, Ea=(390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O + O2 <=> CH3COCH3 + HO2""", ) entry( - index = 662, + index = 637, label = "C3H5O + OH <=> AC3H5OOH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5O + OH <=> AC3H5OOH""", ) entry( - index = 663, + index = 638, label = "C3H5O <=> C2H3CHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(29100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(29100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5O <=> C2H3CHO + H""", ) entry( - index = 664, + index = 639, label = "C2H3 + CH2O <=> C3H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH2O <=> C3H5O""", ) entry( - index = 665, + index = 640, label = "C3H5O + O2 <=> C2H3CHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5O + O2 <=> C2H3CHO + HO2""", ) entry( - index = 666, + index = 641, label = "C2H3OOH <=> CH2CHO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.4e+14,'s^-1'), n=0, Ea=(43000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.4e+14,'s^-1'), n=0, Ea=(43000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3OOH <=> CH2CHO + OH""", ) entry( - index = 667, + index = 642, label = "IC3H7O2 <=> C3H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.196e+43,'s^-1'), n=-9.43, Ea=(41530,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.196e+43,'s^-1'), n=-9.43, Ea=(41530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 <=> C3H6 + HO2""", ) entry( - index = 668, + index = 643, label = "NC3H7O2 <=> C3H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.308e+36,'s^-1'), n=-7.5, Ea=(39510,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.308e+36,'s^-1'), n=-7.5, Ea=(39510,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 <=> C3H6 + HO2""", ) entry( - index = 669, + index = 644, label = "C4H10 <=> C2H5 + C2H5", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.355e+37,'s^-1'), n=-6.036, Ea=(92929,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.72e+18,'cm^3/(mol*s)'), n=0, Ea=(49578,'cal/mol'), T0=(1,'K')), alpha=0.07998, T3=(1e-20,'K'), T1=(32430,'K'), T2=(4858,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.355e+37,'s^-1'), n=-6.036, Ea=(92929,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.72e+18,'cm^3/(mol*s)'), n=0, Ea=(49578,'cal/mol'), T0=(1,'K')), alpha=0.07998, T3=(1e-20,'K'), T1=(32430,'K'), T2=(4858,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is C4H10 <=> C2H5 + C2H5""", ) entry( - index = 670, + index = 645, label = "C4H10 <=> NC3H7 + CH3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.6e+52,'s^-1'), n=-10.626, Ea=(100330,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.34e+17,'cm^3/(mol*s)'), n=0, Ea=(42959,'cal/mol'), T0=(1,'K')), alpha=0.09502, T3=(1e-20,'K'), T1=(5348,'K'), T2=(4326,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.6e+52,'s^-1'), n=-10.626, Ea=(100330,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.34e+17,'cm^3/(mol*s)'), n=0, Ea=(42959,'cal/mol'), T0=(1,'K')), alpha=0.09502, T3=(1e-20,'K'), T1=(5348,'K'), T2=(4326,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is C4H10 <=> NC3H7 + CH3""", ) entry( - index = 671, + index = 646, label = "PC4H9 + H <=> C4H10", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.61e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.61e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is PC4H9 + H <=> C4H10""", ) entry( - index = 672, + index = 647, label = "SC4H9 + H <=> C4H10", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.61e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.61e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC4H9 + H <=> C4H10""", ) entry( - index = 673, + index = 648, label = "C4H10 + O2 <=> PC4H9 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(52340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(52340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + O2 <=> PC4H9 + HO2""", ) entry( - index = 674, + index = 649, label = "C4H10 + O2 <=> SC4H9 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(49800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(49800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + O2 <=> SC4H9 + HO2""", ) entry( - index = 675, + index = 650, label = "C4H10 + C3H5-A <=> PC4H9 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + C3H5-A <=> PC4H9 + C3H6""", ) entry( - index = 676, + index = 651, label = "C4H10 + C3H5-A <=> SC4H9 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(16400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(16400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + C3H5-A <=> SC4H9 + C3H6""", ) entry( - index = 677, + index = 652, label = "C4H10 + C2H5 <=> PC4H9 + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+11,'cm^3/(mol*s)'), n=0, Ea=(12300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+11,'cm^3/(mol*s)'), n=0, Ea=(12300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + C2H5 <=> PC4H9 + C2H6""", ) entry( - index = 678, + index = 653, label = "C4H10 + C2H5 <=> SC4H9 + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + C2H5 <=> SC4H9 + C2H6""", ) entry( - index = 679, + index = 654, label = "C4H10 + C2H3 <=> PC4H9 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + C2H3 <=> PC4H9 + C2H4""", ) entry( - index = 680, + index = 655, label = "C4H10 + C2H3 <=> SC4H9 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(16800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(16800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + C2H3 <=> SC4H9 + C2H4""", ) entry( - index = 681, + index = 656, label = "C4H10 + CH3 <=> PC4H9 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + CH3 <=> PC4H9 + CH4""", ) entry( - index = 682, + index = 657, label = "C4H10 + CH3 <=> SC4H9 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.02,'cm^3/(mol*s)'), n=3.46, Ea=(5481,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.02,'cm^3/(mol*s)'), n=3.46, Ea=(5481,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + CH3 <=> SC4H9 + CH4""", ) entry( - index = 683, + index = 658, label = "C4H10 + H <=> PC4H9 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(349000,'cm^3/(mol*s)'), n=2.69, Ea=(6450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(349000,'cm^3/(mol*s)'), n=2.69, Ea=(6450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + H <=> PC4H9 + H2""", ) entry( - index = 684, + index = 659, label = "C4H10 + H <=> SC4H9 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + H <=> SC4H9 + H2""", ) entry( - index = 685, + index = 660, label = "C4H10 + OH <=> PC4H9 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.054e+10,'cm^3/(mol*s)'), n=0.97, Ea=(1586,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.054e+10,'cm^3/(mol*s)'), n=0.97, Ea=(1586,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + OH <=> PC4H9 + H2O""", ) entry( - index = 686, + index = 661, label = "C4H10 + OH <=> SC4H9 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.34e+07,'cm^3/(mol*s)'), n=1.61, Ea=(-35,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.34e+07,'cm^3/(mol*s)'), n=1.61, Ea=(-35,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + OH <=> SC4H9 + H2O""", ) entry( - index = 687, + index = 662, label = "C4H10 + O <=> PC4H9 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+14,'cm^3/(mol*s)'), n=0, Ea=(7850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+14,'cm^3/(mol*s)'), n=0, Ea=(7850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + O <=> PC4H9 + OH""", ) entry( - index = 688, + index = 663, label = "C4H10 + O <=> SC4H9 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.62e+13,'cm^3/(mol*s)'), n=0, Ea=(5200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.62e+13,'cm^3/(mol*s)'), n=0, Ea=(5200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + O <=> SC4H9 + OH""", ) entry( - index = 689, + index = 664, label = "C4H10 + HO2 <=> PC4H9 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(40.8,'cm^3/(mol*s)'), n=3.59, Ea=(17160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40.8,'cm^3/(mol*s)'), n=3.59, Ea=(17160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + HO2 <=> PC4H9 + H2O2""", ) entry( - index = 690, + index = 665, label = "C4H10 + HO2 <=> SC4H9 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(126.4,'cm^3/(mol*s)'), n=3.37, Ea=(13720,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(126.4,'cm^3/(mol*s)'), n=3.37, Ea=(13720,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + HO2 <=> SC4H9 + H2O2""", ) entry( - index = 691, + index = 666, label = "C4H10 + CH3O <=> PC4H9 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + CH3O <=> PC4H9 + CH3OH""", ) entry( - index = 692, + index = 667, label = "C4H10 + CH3O <=> SC4H9 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + CH3O <=> SC4H9 + CH3OH""", ) entry( - index = 693, + index = 668, label = "C4H10 + C2H5O <=> PC4H9 + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + C2H5O <=> PC4H9 + C2H5OH""", ) entry( - index = 694, + index = 669, label = "C4H10 + C2H5O <=> SC4H9 + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + C2H5O <=> SC4H9 + C2H5OH""", ) entry( - index = 695, + index = 670, label = "C4H10 + PC4H9 <=> SC4H9 + C4H10", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + PC4H9 <=> SC4H9 + C4H10""", ) entry( - index = 696, + index = 671, label = "C4H10 + CH3CO3 <=> PC4H9 + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + CH3CO3 <=> PC4H9 + CH3CO3H""", ) entry( - index = 697, + index = 672, label = "C4H10 + CH3CO3 <=> SC4H9 + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+13,'cm^3/(mol*s)'), n=0, Ea=(17700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e+13,'cm^3/(mol*s)'), n=0, Ea=(17700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + CH3CO3 <=> SC4H9 + CH3CO3H""", ) entry( - index = 698, + index = 673, label = "C4H10 + O2CHO <=> PC4H9 + HO2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.68e+13,'cm^3/(mol*s)'), n=0, Ea=(20440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.68e+13,'cm^3/(mol*s)'), n=0, Ea=(20440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + O2CHO <=> PC4H9 + HO2CHO""", ) entry( - index = 699, + index = 674, label = "C4H10 + O2CHO <=> SC4H9 + HO2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+13,'cm^3/(mol*s)'), n=0, Ea=(17690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e+13,'cm^3/(mol*s)'), n=0, Ea=(17690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + O2CHO <=> SC4H9 + HO2CHO""", ) entry( - index = 700, + index = 675, label = "CH3O2 + C4H10 <=> CH3O2H + PC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.386,'cm^3/(mol*s)'), n=3.97, Ea=(18280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.386,'cm^3/(mol*s)'), n=3.97, Ea=(18280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C4H10 <=> CH3O2H + PC4H9""", ) entry( - index = 701, + index = 676, label = "CH3O2 + C4H10 <=> CH3O2H + SC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(20.37,'cm^3/(mol*s)'), n=3.58, Ea=(14810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(20.37,'cm^3/(mol*s)'), n=3.58, Ea=(14810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C4H10 <=> CH3O2H + SC4H9""", ) entry( - index = 702, + index = 677, label = "C2H5O2 + C4H10 <=> C2H5O2H + PC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(40.8,'cm^3/(mol*s)'), n=3.59, Ea=(17160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40.8,'cm^3/(mol*s)'), n=3.59, Ea=(17160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + C4H10 <=> C2H5O2H + PC4H9""", ) entry( - index = 703, + index = 678, label = "C2H5O2 + C4H10 <=> C2H5O2H + SC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(126.4,'cm^3/(mol*s)'), n=3.37, Ea=(13720,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(126.4,'cm^3/(mol*s)'), n=3.37, Ea=(13720,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + C4H10 <=> C2H5O2H + SC4H9""", ) entry( - index = 704, + index = 679, label = "PC4H9 <=> SC4H9", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.56e+10,'s^-1'), n=0.88, Ea=(37300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+10,'s^-1'), n=0.67, Ea=(36600,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.56e+10,'s^-1'), n=0.88, Ea=(37300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+10,'s^-1'), n=0.67, Ea=(36600,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is PC4H9 <=> SC4H9""", ) entry( - index = 705, + index = 680, label = "C2H5 + C2H4 <=> PC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(13200,'cm^3/(mol*s)'), n=2.48, Ea=(6130,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13200,'cm^3/(mol*s)'), n=2.48, Ea=(6130,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H4 <=> PC4H9""", ) entry( - index = 706, + index = 681, label = "C3H6 + CH3 <=> SC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(17600,'cm^3/(mol*s)'), n=2.48, Ea=(6130,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(17600,'cm^3/(mol*s)'), n=2.48, Ea=(6130,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> SC4H9""", ) entry( - index = 707, + index = 682, label = "C4H8-1 + H <=> PC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0.51, Ea=(2620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0.51, Ea=(2620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + H <=> PC4H9""", ) entry( - index = 708, + index = 683, label = "C4H8-2 + H <=> SC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0.51, Ea=(2620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0.51, Ea=(2620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + H <=> SC4H9""", ) entry( - index = 709, + index = 684, label = "C4H8-1 + H <=> SC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.24e+11,'cm^3/(mol*s)'), n=0.51, Ea=(1230,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.24e+11,'cm^3/(mol*s)'), n=0.51, Ea=(1230,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + H <=> SC4H9""", ) entry( - index = 710, + index = 685, label = "PC4H9 + O2 <=> C4H8-1 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.837,'cm^3/(mol*s)'), n=3.59, Ea=(11960,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.837,'cm^3/(mol*s)'), n=3.59, Ea=(11960,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is PC4H9 + O2 <=> C4H8-1 + HO2""", ) entry( - index = 711, + index = 686, label = "SC4H9 + O2 <=> C4H8-1 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.535,'cm^3/(mol*s)'), n=3.71, Ea=(9322,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.535,'cm^3/(mol*s)'), n=3.71, Ea=(9322,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC4H9 + O2 <=> C4H8-1 + HO2""", ) entry( - index = 712, + index = 687, label = "SC4H9 + O2 <=> C4H8-2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.07,'cm^3/(mol*s)'), n=3.71, Ea=(9322,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.07,'cm^3/(mol*s)'), n=3.71, Ea=(9322,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC4H9 + O2 <=> C4H8-2 + HO2""", ) entry( - index = 713, + index = 688, label = "C2H3 + C2H5 <=> C4H8-1", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H5 <=> C4H8-1""", ) entry( - index = 714, + index = 689, label = "C3H5-A + CH3 <=> C4H8-1", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C3H5-A + CH3 <=> C4H8-1""", ) entry( - index = 715, + index = 690, label = "H + C4H71-3 <=> C4H8-1", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H71-3 <=> C4H8-1""", ) entry( - index = 716, + index = 691, label = "C4H8-1 + O2 <=> C4H71-3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(37190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(37190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + O2 <=> C4H71-3 + HO2""", ) entry( - index = 717, + index = 692, label = "C4H8-1 + O <=> C4H71-3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.75e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.75e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + O <=> C4H71-3 + OH""", ) entry( - index = 718, + index = 693, label = "C4H8-2 + O <=> C4H71-3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.19e+11,'cm^3/(mol*s)'), n=0.81, Ea=(7550,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.19e+11,'cm^3/(mol*s)'), n=0.81, Ea=(7550,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + O <=> C4H71-3 + OH""", ) entry( - index = 719, + index = 694, label = "C4H8-1 + H <=> C4H71-3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2492,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2492,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + H <=> C4H71-3 + H2""", ) entry( - index = 720, + index = 695, label = "C4H8-1 + H <=> C4H71-4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(665100,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(665100,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + H <=> C4H71-4 + H2""", ) entry( - index = 721, + index = 696, label = "C4H8-1 + OH <=> C4H71-1 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(900000,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(900000,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + OH <=> C4H71-1 + H2O""", ) entry( - index = 722, + index = 697, label = "C4H8-1 + OH <=> C4H71-2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.22e+06,'cm^3/(mol*s)'), n=2, Ea=(1451,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.22e+06,'cm^3/(mol*s)'), n=2, Ea=(1451,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + OH <=> C4H71-2 + H2O""", ) entry( - index = 723, + index = 698, label = "C4H8-1 + OH <=> C4H71-3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.12e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.12e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + OH <=> C4H71-3 + H2O""", ) entry( - index = 724, + index = 699, label = "C4H8-1 + OH <=> C4H71-4 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.27e+09,'cm^3/(mol*s)'), n=0.97, Ea=(1586,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.27e+09,'cm^3/(mol*s)'), n=0.97, Ea=(1586,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + OH <=> C4H71-4 + H2O""", ) entry( - index = 725, + index = 700, label = "C4H8-1 + CH3 <=> C4H71-3 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + CH3 <=> C4H71-3 + CH4""", ) entry( - index = 726, + index = 701, label = "C4H8-1 + CH3 <=> C4H71-4 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.452,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.452,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + CH3 <=> C4H71-4 + CH4""", ) entry( - index = 727, + index = 702, label = "C4H8-1 + HO2 <=> C4H71-3 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + HO2 <=> C4H71-3 + H2O2""", ) entry( - index = 728, + index = 703, label = "C4H8-1 + HO2 <=> C4H71-4 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2380,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2380,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + HO2 <=> C4H71-4 + H2O2""", ) entry( - index = 729, + index = 704, label = "C4H8-1 + CH3O2 <=> C4H71-3 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + CH3O2 <=> C4H71-3 + CH3O2H""", ) entry( - index = 730, + index = 705, label = "C4H8-1 + CH3O2 <=> C4H71-4 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2380,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2380,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + CH3O2 <=> C4H71-4 + CH3O2H""", ) entry( - index = 731, + index = 706, label = "C4H8-1 + CH3O <=> C4H71-3 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(40,'cm^3/(mol*s)'), n=2.9, Ea=(8609,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40,'cm^3/(mol*s)'), n=2.9, Ea=(8609,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + CH3O <=> C4H71-3 + CH3OH""", ) entry( - index = 732, + index = 707, label = "C4H8-1 + CH3O <=> C4H71-4 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.17e+11,'cm^3/(mol*s)'), n=0, Ea=(6458,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.17e+11,'cm^3/(mol*s)'), n=0, Ea=(6458,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + CH3O <=> C4H71-4 + CH3OH""", ) entry( - index = 733, + index = 708, label = "C4H8-1 + CH3CO3 <=> C4H71-3 + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + CH3CO3 <=> C4H71-3 + CH3CO3H""", ) entry( - index = 734, + index = 709, label = "C4H8-1 + C3H5-A <=> C4H71-3 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.9e+10,'cm^3/(mol*s)'), n=0, Ea=(12400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.9e+10,'cm^3/(mol*s)'), n=0, Ea=(12400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C3H5-A <=> C4H71-3 + C3H6""", ) entry( - index = 735, + index = 710, label = "C4H71-3 + C4H71-3 <=> C4H8-1 + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 + C4H71-3 <=> C4H8-1 + C4H6""", ) entry( - index = 736, + index = 711, label = "C4H8-1 + C2H5O2 <=> C4H71-3 + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C2H5O2 <=> C4H71-3 + C2H5O2H""", ) entry( - index = 737, + index = 712, label = "C4H8-1 + CH3O2 <=> C4H8O1-2 + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + CH3O2 <=> C4H8O1-2 + CH3O""", ) entry( - index = 738, + index = 713, label = "H + C4H71-3 <=> C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H71-3 <=> C4H8-2""", ) entry( - index = 739, + index = 714, label = "C4H8-2 + O2 <=> C4H71-3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(39390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(39390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + O2 <=> C4H71-3 + HO2""", ) entry( - index = 740, + index = 715, label = "C4H8-2 + H <=> C4H71-3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(44400,'cm^3/(mol*s)'), n=2.81, Ea=(4414,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(44400,'cm^3/(mol*s)'), n=2.81, Ea=(4414,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + H <=> C4H71-3 + H2""", ) entry( - index = 741, + index = 716, label = "C4H8-2 + OH <=> C4H71-3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.1e+08,'cm^3/(mol*s)'), n=1.4, Ea=(1250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.1e+08,'cm^3/(mol*s)'), n=1.4, Ea=(1250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + OH <=> C4H71-3 + H2O""", ) entry( - index = 742, + index = 717, label = "C4H8-2 + CH3 <=> C4H71-3 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.14,'cm^3/(mol*s)'), n=3.57, Ea=(7642,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.14,'cm^3/(mol*s)'), n=3.57, Ea=(7642,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + CH3 <=> C4H71-3 + CH4""", ) entry( - index = 743, + index = 718, label = "C4H8-2 + HO2 <=> C4H71-3 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(59400,'cm^3/(mol*s)'), n=2.57, Ea=(16140,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(59400,'cm^3/(mol*s)'), n=2.57, Ea=(16140,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + HO2 <=> C4H71-3 + H2O2""", ) entry( - index = 744, + index = 719, label = "C4H8-2 + CH3O2 <=> C4H71-3 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(59400,'cm^3/(mol*s)'), n=2.57, Ea=(16140,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(59400,'cm^3/(mol*s)'), n=2.57, Ea=(16140,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + CH3O2 <=> C4H71-3 + CH3O2H""", ) entry( - index = 745, + index = 720, label = "C4H8-2 + CH3O <=> C4H71-3 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(18,'cm^3/(mol*s)'), n=2.95, Ea=(11990,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(18,'cm^3/(mol*s)'), n=2.95, Ea=(11990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + CH3O <=> C4H71-3 + CH3OH""", ) entry( - index = 746, + index = 721, label = "C4H8-2 + C2H5O2 <=> C4H71-3 + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + C2H5O2 <=> C4H71-3 + C2H5O2H""", ) entry( - index = 747, + index = 722, label = "C4H8-1 + HO2 <=> C4H8O1-2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + HO2 <=> C4H8O1-2 + OH""", ) entry( - index = 748, + index = 723, label = "C4H8-2 + HO2 <=> C4H8O2-3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(12310,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(12310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + HO2 <=> C4H8O2-3 + OH""", ) entry( - index = 749, + index = 724, label = "C4H8-2 + CH3O2 <=> C4H8O2-3 + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(12310,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(12310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + CH3O2 <=> C4H8O2-3 + CH3O""", ) entry( - index = 750, + index = 725, label = "C4H8-1 + OH <=> PC4H8OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.75e+12,'cm^3/(mol*s)'), n=0, Ea=(-782,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.75e+12,'cm^3/(mol*s)'), n=0, Ea=(-782,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + OH <=> PC4H8OH""", ) entry( - index = 751, + index = 726, label = "C4H8-2 + OH <=> SC4H8OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.75e+12,'cm^3/(mol*s)'), n=0, Ea=(-782,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.75e+12,'cm^3/(mol*s)'), n=0, Ea=(-782,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + OH <=> SC4H8OH""", ) entry( - index = 752, + index = 727, label = "C2H2 + C2H5 <=> C4H71-1", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C2H5 <=> C4H71-1""", ) entry( - index = 753, + index = 728, label = "C3H4-A + CH3 <=> C4H71-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + CH3 <=> C4H71-2""", ) entry( - index = 754, + index = 729, label = "C2H4 + C2H3 <=> C4H71-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C2H3 <=> C4H71-4""", ) entry( - index = 755, + index = 730, label = "C3H4-P + CH3 <=> C4H72-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + CH3 <=> C4H72-2""", ) entry( - index = 756, + index = 731, label = "C4H6 + H <=> C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> C4H71-3""", ) entry( - index = 757, + index = 732, label = "C4H71-3 + C2H5 <=> C4H8-1 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.59e+12,'cm^3/(mol*s)'), n=0, Ea=(-131,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.59e+12,'cm^3/(mol*s)'), n=0, Ea=(-131,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 + C2H5 <=> C4H8-1 + C2H4""", ) entry( - index = 758, + index = 733, label = "C4H71-3 + CH3O <=> C4H8-1 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 + CH3O <=> C4H8-1 + CH2O""", ) entry( - index = 759, + index = 734, label = "C4H71-3 + O <=> C2H3CHO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 + O <=> C2H3CHO + CH3""", ) entry( - index = 760, + index = 735, label = "C4H71-3 + HO2 <=> C4H7O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.64e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.64e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 + HO2 <=> C4H7O + OH""", ) entry( - index = 761, + index = 736, label = "C4H71-3 + CH3O2 <=> C4H7O + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.64e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.64e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 + CH3O2 <=> C4H7O + CH3O""", ) entry( - index = 762, + index = 737, label = "C3H5-A + C4H71-3 <=> C3H6 + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.31e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.31e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C4H71-3 <=> C3H6 + C4H6""", ) entry( - index = 763, + index = 738, label = "C4H71-3 + O2 <=> C4H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 + O2 <=> C4H6 + HO2""", ) entry( - index = 764, + index = 739, label = "H + C4H71-3 <=> C4H6 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H71-3 <=> C4H6 + H2""", ) entry( - index = 765, + index = 740, label = "C2H5 + C4H71-3 <=> C4H6 + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.98e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C4H71-3 <=> C4H6 + C2H6""", ) entry( - index = 766, + index = 741, label = "C2H3 + C4H71-3 <=> C2H4 + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.98e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C4H71-3 <=> C2H4 + C4H6""", ) entry( - index = 767, + index = 742, label = "C4H71-3 + C2H5O2 <=> C4H7O + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 + C2H5O2 <=> C4H7O + C2H5O""", ) entry( - index = 768, + index = 743, label = "IC3H7O2 + C4H71-3 <=> IC3H7O + C4H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + C4H71-3 <=> IC3H7O + C4H7O""", ) entry( - index = 769, + index = 744, label = "NC3H7O2 + C4H71-3 <=> NC3H7O + C4H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + C4H71-3 <=> NC3H7O + C4H7O""", ) entry( - index = 770, + index = 745, label = "C4H7O <=> CH3CHO + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+14,'s^-1'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+14,'s^-1'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7O <=> CH3CHO + C2H3""", ) entry( - index = 771, + index = 746, label = "C4H7O <=> C2H3CHO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+14,'s^-1'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+14,'s^-1'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7O <=> C2H3CHO + CH3""", ) entry( - index = 772, + index = 747, label = "C4H6 <=> C4H5-I + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112353,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112353,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 <=> C4H5-I + H""", ) entry( - index = 773, + index = 748, label = "C4H6 <=> C4H5-N + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123608,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123608,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 <=> C4H5-N + H""", ) entry( - index = 774, + index = 749, label = "C4H6 <=> C4H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 <=> C4H4 + H2""", ) entry( - index = 775, + index = 750, label = "C4H6 + H <=> C4H5-N + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> C4H5-N + H2""", ) entry( - index = 776, + index = 751, label = "C4H6 + H <=> C4H5-I + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> C4H5-I + H2""", ) entry( - index = 777, + index = 752, label = "C4H6 + H <=> C2H4 + C2H3", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21647,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.45e+30,'cm^3/(mol*s)'), n=-4.51, Ea=(21877,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21647,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.45e+30,'cm^3/(mol*s)'), n=-4.51, Ea=(21877,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> C2H4 + C2H3""", ) entry( - index = 778, + index = 753, label = "C4H6 + H <=> C3H4-P + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> C3H4-P + CH3""", ) entry( - index = 779, + index = 754, label = "C4H6 + H <=> C3H4-A + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> C3H4-A + CH3""", ) entry( - index = 780, + index = 755, label = "C4H6 + O <=> C4H5-N + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + O <=> C4H5-N + OH""", ) entry( - index = 781, + index = 756, label = "C4H6 + O <=> C4H5-I + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + O <=> C4H5-I + OH""", ) entry( - index = 782, + index = 757, label = "C4H6 + O <=> C2H2 + C2H4O1-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + O <=> C2H2 + C2H4O1-2""", ) entry( - index = 783, + index = 758, label = "C4H6 + O <=> CH3CHCHCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + O <=> CH3CHCHCO + H""", ) entry( - index = 784, + index = 759, label = "C4H6 + O <=> CH2CHCHCHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + O <=> CH2CHCHCHO + H""", ) entry( - index = 785, + index = 760, label = "C4H6 + OH <=> C4H5-N + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + OH <=> C4H5-N + H2O""", ) entry( - index = 786, + index = 761, label = "C4H6 + OH <=> C4H5-I + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + OH <=> C4H5-I + H2O""", ) entry( - index = 787, + index = 762, label = "C4H6 + HO2 <=> C4H6O25 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C4H6O25 + OH""", ) entry( - index = 788, + index = 763, label = "C4H6 + HO2 <=> C2H3CHOCH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C2H3CHOCH2 + OH""", ) entry( - index = 789, + index = 764, label = "C4H6 + CH3 <=> C4H5-N + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + CH3 <=> C4H5-N + CH4""", ) entry( - index = 790, + index = 765, label = "C4H6 + CH3 <=> C4H5-I + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + CH3 <=> C4H5-I + CH4""", ) entry( - index = 791, + index = 766, label = "C4H6 + C2H3 <=> C4H5-N + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> C4H5-N + C2H4""", ) entry( - index = 792, + index = 767, label = "C4H6 + C2H3 <=> C4H5-I + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> C4H5-I + C2H4""", ) entry( - index = 793, + index = 768, label = "C4H6 + C3H3 <=> C4H5-N + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C3H3 <=> C4H5-N + C3H4-A""", ) entry( - index = 794, + index = 769, label = "C4H6 + C3H3 <=> C4H5-I + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C3H3 <=> C4H5-I + C3H4-A""", ) entry( - index = 795, + index = 770, label = "C4H6 + C3H5-A <=> C4H5-N + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C3H5-A <=> C4H5-N + C3H6""", ) entry( - index = 796, + index = 771, label = "C4H6 + C3H5-A <=> C4H5-I + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C3H5-A <=> C4H5-I + C3H6""", ) entry( - index = 797, + index = 772, label = "C4H71-4 <=> C4H6 + H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(2.48e+53,'s^-1'), n=-12.3, Ea=(52000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.85e+48,'s^-1'), n=-10.5, Ea=(51770,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(2.48e+53,'s^-1'), n=-12.3, Ea=(52000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.85e+48,'s^-1'), n=-10.5, Ea=(51770,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-4 <=> C4H6 + H""", ) entry( - index = 798, + index = 773, label = "C2H3 + C2H2 <=> C4H4 + H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=-0.48, Ea=(6100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=-0.71, Ea=(6700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+16,'cm^3/(mol*s)'), n=-1.25, Ea=(8400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+16,'cm^3/(mol*s)'), n=-1.13, Ea=(11800,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=-0.48, Ea=(6100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=-0.71, Ea=(6700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+16,'cm^3/(mol*s)'), n=-1.25, Ea=(8400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+16,'cm^3/(mol*s)'), n=-1.13, Ea=(11800,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> C4H4 + H""", ) entry( - index = 799, + index = 774, label = "C2H3 + C2H2 <=> C4H5-N", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(1.1e+31,'cm^3/(mol*s)'), n=-7.14, Ea=(5600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+32,'cm^3/(mol*s)'), n=-7.33, Ea=(6200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+31,'cm^3/(mol*s)'), n=-6.95, Ea=(5600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.1e+37,'cm^3/(mol*s)'), n=-8.09, Ea=(13400,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(1.1e+31,'cm^3/(mol*s)'), n=-7.14, Ea=(5600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+32,'cm^3/(mol*s)'), n=-7.33, Ea=(6200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+31,'cm^3/(mol*s)'), n=-6.95, Ea=(5600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.1e+37,'cm^3/(mol*s)'), n=-8.09, Ea=(13400,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> C4H5-N""", ) entry( - index = 800, + index = 775, label = "C2H3 + C2H2 <=> C4H5-I", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(5e+34,'cm^3/(mol*s)'), n=-8.42, Ea=(7900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+36,'cm^3/(mol*s)'), n=-8.78, Ea=(9100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+37,'cm^3/(mol*s)'), n=-8.77, Ea=(9800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+53,'cm^3/(mol*s)'), n=-12.64, Ea=(28800,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(5e+34,'cm^3/(mol*s)'), n=-8.42, Ea=(7900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+36,'cm^3/(mol*s)'), n=-8.78, Ea=(9100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+37,'cm^3/(mol*s)'), n=-8.77, Ea=(9800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+53,'cm^3/(mol*s)'), n=-12.64, Ea=(28800,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> C4H5-I""", ) entry( - index = 801, + index = 776, label = "C2H3 + C2H3 <=> C4H6", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0263,0.12,1],'atm'), arrhenius=[Arrhenius(A=(7e+57,'cm^3/(mol*s)'), n=-13.82, Ea=(17629,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+52,'cm^3/(mol*s)'), n=-11.97, Ea=(16056,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12483,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0263,0.12,1],'atm'), arrhenius=[Arrhenius(A=(7e+57,'cm^3/(mol*s)'), n=-13.82, Ea=(17629,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+52,'cm^3/(mol*s)'), n=-11.97, Ea=(16056,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12483,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C4H6""", ) entry( - index = 802, + index = 777, label = "C2H3 + C2H3 <=> C4H5-I + H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0263,0.12,1],'atm'), arrhenius=[Arrhenius(A=(1.5e+30,'cm^3/(mol*s)'), n=-4.95, Ea=(12958,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.2e+28,'cm^3/(mol*s)'), n=-4.49, Ea=(14273,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13654,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0263,0.12,1],'atm'), arrhenius=[Arrhenius(A=(1.5e+30,'cm^3/(mol*s)'), n=-4.95, Ea=(12958,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.2e+28,'cm^3/(mol*s)'), n=-4.49, Ea=(14273,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13654,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C4H5-I + H""", ) entry( - index = 803, + index = 778, label = "C2H3 + C2H3 <=> C4H5-N + H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0263,0.12,1],'atm'), arrhenius=[Arrhenius(A=(1.1e+24,'cm^3/(mol*s)'), n=-3.28, Ea=(12395,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+24,'cm^3/(mol*s)'), n=-3.38, Ea=(14650,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0263,0.12,1],'atm'), arrhenius=[Arrhenius(A=(1.1e+24,'cm^3/(mol*s)'), n=-3.28, Ea=(12395,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+24,'cm^3/(mol*s)'), n=-3.38, Ea=(14650,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C4H5-N + H""", ) entry( - index = 804, + index = 779, label = "C4H5-N <=> C4H5-I", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(2.4e+60,'s^-1'), n=-16.08, Ea=(47500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+62,'s^-1'), n=-16.38, Ea=(49600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+66,'s^-1'), n=-17.26, Ea=(55400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+60,'s^-1'), n=-14.46, Ea=(58600,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(2.4e+60,'s^-1'), n=-16.08, Ea=(47500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+62,'s^-1'), n=-16.38, Ea=(49600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+66,'s^-1'), n=-17.26, Ea=(55400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+60,'s^-1'), n=-14.46, Ea=(58600,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-N <=> C4H5-I""", ) entry( - index = 805, + index = 780, label = "C4H5-N + H <=> C4H5-I + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-N + H <=> C4H5-I + H""", ) entry( - index = 806, + index = 781, label = "C4H5-N + H <=> C4H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-N + H <=> C4H4 + H2""", ) entry( - index = 807, + index = 782, label = "C4H5-N + OH <=> C4H4 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-N + OH <=> C4H4 + H2O""", ) entry( - index = 808, + index = 783, label = "C4H5-N + HCO <=> C4H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-N + HCO <=> C4H6 + CO""", ) entry( - index = 809, + index = 784, label = "C4H5-N + HO2 => C2H3 + CH2CO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-N + HO2 => C2H3 + CH2CO + OH""", ) entry( - index = 810, + index = 785, label = "C4H5-N + H2O2 <=> C4H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-N + H2O2 <=> C4H6 + HO2""", ) entry( - index = 811, + index = 786, label = "C4H5-N + HO2 <=> C4H6 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-N + HO2 <=> C4H6 + O2""", ) entry( - index = 812, + index = 787, label = "C4H5-N + O2 <=> CH2CHCHCHO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-N + O2 <=> CH2CHCHCHO + O""", ) entry( - index = 813, + index = 788, label = "C4H5-N + O2 <=> HCO + C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-N + O2 <=> HCO + C2H3CHO""", ) entry( - index = 814, + index = 789, label = "C4H5-I + H <=> C4H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-I + H <=> C4H4 + H2""", ) entry( - index = 815, + index = 790, label = "C4H5-I + H <=> C3H3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-I + H <=> C3H3 + CH3""", ) entry( - index = 816, + index = 791, label = "C4H5-I + OH <=> C4H4 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-I + OH <=> C4H4 + H2O""", ) entry( - index = 817, + index = 792, label = "C4H5-I + HCO <=> C4H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-I + HCO <=> C4H6 + CO""", ) entry( - index = 818, + index = 793, label = "C4H5-I + HO2 <=> C4H6 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-I + HO2 <=> C4H6 + O2""", ) entry( - index = 819, + index = 794, label = "C4H5-I + HO2 => C2H3 + CH2CO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-I + HO2 => C2H3 + CH2CO + OH""", ) entry( - index = 820, + index = 795, label = "C4H5-I + H2O2 <=> C4H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-I + H2O2 <=> C4H6 + HO2""", ) entry( - index = 821, + index = 796, label = "C4H5-I + O2 <=> CH2CO + CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-I + O2 <=> CH2CO + CH2CHO""", ) entry( - index = 822, + index = 797, label = "C4H5-2 <=> C4H5-I", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-2 <=> C4H5-I""", ) entry( - index = 823, + index = 798, label = "C4H5-2 + H <=> C4H5-I + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-2 + H <=> C4H5-I + H""", ) entry( - index = 824, + index = 799, label = "C4H5-2 + HO2 => OH + C2H2 + CH3CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-2 + HO2 => OH + C2H2 + CH3CO""", ) entry( - index = 825, + index = 800, label = "C4H5-2 + O2 <=> CH3CO + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-2 + O2 <=> CH3CO + CH2CO""", ) entry( - index = 826, + index = 801, label = "C4H612 <=> C4H5-I + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+15,'s^-1'), n=0, Ea=(92600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.2e+15,'s^-1'), n=0, Ea=(92600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 <=> C4H5-I + H""", ) entry( - index = 827, + index = 802, label = "C4H612 + H <=> C4H6 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + H <=> C4H6 + H""", ) entry( - index = 828, + index = 803, label = "C4H612 + H <=> C4H5-I + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + H <=> C4H5-I + H2""", ) entry( - index = 829, + index = 804, label = "C4H612 + H <=> C3H4-A + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + H <=> C3H4-A + CH3""", ) entry( - index = 830, + index = 805, label = "C4H612 + H <=> C3H4-P + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + H <=> C3H4-P + CH3""", ) entry( - index = 831, + index = 806, label = "C4H612 + CH3 <=> C4H5-I + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + CH3 <=> C4H5-I + CH4""", ) entry( - index = 832, + index = 807, label = "C4H612 + O <=> CH2CO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + O <=> CH2CO + C2H4""", ) entry( - index = 833, + index = 808, label = "C4H612 + O <=> C4H5-I + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + O <=> C4H5-I + OH""", ) entry( - index = 834, + index = 809, label = "C4H612 + OH <=> C4H5-I + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + OH <=> C4H5-I + H2O""", ) entry( - index = 835, + index = 810, label = "C4H612 <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 <=> C4H6""", ) entry( - index = 836, + index = 811, label = "C4H6-2 <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H6""", ) entry( - index = 837, + index = 812, label = "C4H6-2 <=> C4H612", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H612""", ) entry( - index = 838, + index = 813, label = "C4H6-2 + H <=> C4H612 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H612 + H""", ) entry( - index = 839, + index = 814, label = "C4H6-2 + H <=> C4H5-2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H5-2 + H2""", ) entry( - index = 840, + index = 815, label = "C4H6-2 + H <=> CH3 + C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 + H <=> CH3 + C3H4-P""", ) entry( - index = 841, + index = 816, label = "C4H6-2 <=> H + C4H5-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(87300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(87300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 <=> H + C4H5-2""", ) entry( - index = 842, + index = 817, label = "C4H6-2 + CH3 <=> C4H5-2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 + CH3 <=> C4H5-2 + CH4""", ) entry( - index = 843, + index = 818, label = "C2H3CHOCH2 <=> C4H6O23", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHOCH2 <=> C4H6O23""", ) entry( - index = 844, + index = 819, label = "C4H6O23 <=> CH3CHCHCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6O23 <=> CH3CHCHCHO""", ) entry( - index = 845, + index = 820, label = "C4H6O23 <=> C2H4 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H4 + CH2CO""", ) entry( - index = 846, + index = 821, label = "C4H6O23 <=> C2H2 + C2H4O1-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H2 + C2H4O1-2""", ) entry( - index = 847, + index = 822, label = "C4H6O25 <=> C4H4O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6O25 <=> C4H4O + H2""", ) entry( - index = 848, + index = 823, label = "C4H4O <=> CO + C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4O <=> CO + C3H4-P""", ) entry( - index = 849, + index = 824, label = "C4H4O <=> C2H2 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4O <=> C2H2 + CH2CO""", ) entry( - index = 850, + index = 825, label = "CH3CHCHCHO <=> C3H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+14,'s^-1'), n=0, Ea=(69000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+14,'s^-1'), n=0, Ea=(69000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO <=> C3H6 + CO""", ) entry( - index = 851, + index = 826, label = "CH3CHCHCHO + H <=> CH2CHCHCHO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH2CHCHCHO + H2""", ) entry( - index = 852, + index = 827, label = "CH3CHCHCHO + H <=> CH3CHCHCO + H2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(100000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+12,'cm^3/(mol*s)'), n=0, Ea=(2600,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(100000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+12,'cm^3/(mol*s)'), n=0, Ea=(2600,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3CHCHCO + H2""", ) entry( - index = 853, + index = 828, label = "CH3CHCHCHO + H <=> CH3 + C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3 + C2H3CHO""", ) entry( - index = 854, + index = 829, label = "CH3CHCHCHO + H <=> C3H6 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> C3H6 + HCO""", ) entry( - index = 855, + index = 830, label = "CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4""", ) entry( - index = 856, + index = 831, label = "CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.98e+12,'cm^3/(mol*s)'), n=0, Ea=(8700,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.98e+12,'cm^3/(mol*s)'), n=0, Ea=(8700,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4""", ) entry( - index = 857, + index = 832, label = "CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4""", ) entry( - index = 858, + index = 833, label = "CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.11,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.11,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4""", ) entry( - index = 859, + index = 834, label = "CH3CHCHCO <=> C3H5-S + CO", degeneracy = 1.0, duplicate = True, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCO <=> C3H5-S + CO""", ) entry( - index = 860, + index = 835, label = "CH3CHCHCO + H <=> CH3CHCHCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCO + H <=> CH3CHCHCHO""", ) entry( - index = 861, + index = 836, label = "CH2CHCHCHO <=> C3H5-A + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHCHCHO <=> C3H5-A + CO""", ) entry( - index = 862, + index = 837, label = "CH2CHCHCHO + H <=> CH3CHCHCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHCHCHO + H <=> CH3CHCHCHO""", ) entry( - index = 863, + index = 838, label = "C4H4 + H <=> C4H5-N", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(1.2e+51,'cm^3/(mol*s)'), n=-12.57, Ea=(12300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+50,'cm^3/(mol*s)'), n=-12.34, Ea=(12500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+50,'cm^3/(mol*s)'), n=-11.94, Ea=(13400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+45,'cm^3/(mol*s)'), n=-10.08, Ea=(15800,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(1.2e+51,'cm^3/(mol*s)'), n=-12.57, Ea=(12300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+50,'cm^3/(mol*s)'), n=-12.34, Ea=(12500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+50,'cm^3/(mol*s)'), n=-11.94, Ea=(13400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+45,'cm^3/(mol*s)'), n=-10.08, Ea=(15800,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + H <=> C4H5-N""", ) entry( - index = 864, + index = 839, label = "C4H4 + H <=> C4H5-I", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(6.1e+53,'cm^3/(mol*s)'), n=-13.19, Ea=(14200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.6e+52,'cm^3/(mol*s)'), n=-12.85, Ea=(14300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+52,'cm^3/(mol*s)'), n=-12.44, Ea=(15500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+48,'cm^3/(mol*s)'), n=-10.58, Ea=(18800,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(6.1e+53,'cm^3/(mol*s)'), n=-13.19, Ea=(14200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.6e+52,'cm^3/(mol*s)'), n=-12.85, Ea=(14300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+52,'cm^3/(mol*s)'), n=-12.44, Ea=(15500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+48,'cm^3/(mol*s)'), n=-10.58, Ea=(18800,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + H <=> C4H5-I""", ) entry( - index = 865, + index = 840, label = "C4H4 + H <=> C4H3-N + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + H <=> C4H3-N + H2""", ) entry( - index = 866, + index = 841, label = "C4H4 + H <=> C4H3-I + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(333000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(333000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + H <=> C4H3-I + H2""", ) entry( - index = 867, + index = 842, label = "C4H4 + OH <=> C4H3-N + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + OH <=> C4H3-N + H2O""", ) entry( - index = 868, + index = 843, label = "C4H4 + OH <=> C4H3-I + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.55e+07,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.55e+07,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + OH <=> C4H3-I + H2O""", ) entry( - index = 869, + index = 844, label = "C4H4 + O <=> C3H3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + O <=> C3H3 + HCO""", ) entry( - index = 870, + index = 845, label = "C3H3 + HCCO <=> C4H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HCCO <=> C4H4 + CO""", ) entry( - index = 871, + index = 846, label = "C3H3 + CH <=> C4H3-I + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + CH <=> C4H3-I + H""", ) entry( - index = 872, + index = 847, label = "C3H3 + CH2 <=> C4H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + CH2 <=> C4H4 + H""", ) entry( - index = 873, + index = 848, label = "C3H3 + CH3 <=> C4H612", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9770,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1341,'K'), T1=(60000,'K'), T2=(9770,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9770,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1341,'K'), T1=(60000,'K'), T2=(9770,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C3H3 + CH3 <=> C4H612""", ) entry( - index = 874, + index = 849, label = "C2H2 + C2H <=> C4H3-N", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13390,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13390,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H2 + C2H <=> C4H3-N""", ) entry( - index = 875, + index = 850, label = "C4H3-N <=> C4H3-I", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.1e+43,'s^-1'), n=-9.49, Ea=(53000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.1e+43,'s^-1'), n=-9.49, Ea=(53000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3-N <=> C4H3-I""", ) entry( - index = 876, + index = 851, label = "C4H3-N + H <=> C4H3-I + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3-N + H <=> C4H3-I + H""", ) entry( - index = 877, + index = 852, label = "C4H3-N + H <=> C2H2 + H2CC", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10014,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10014,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3-N + H <=> C2H2 + H2CC""", ) entry( - index = 878, + index = 853, label = "C4H3-N + H <=> C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+47,'cm^3/(mol*s)'), n=-10.26, Ea=(13070,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+47,'cm^3/(mol*s)'), n=-10.26, Ea=(13070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3-N + H <=> C4H4""", ) entry( - index = 879, + index = 854, label = "C4H3-N + H <=> C4H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3-N + H <=> C4H2 + H2""", ) entry( - index = 880, + index = 855, label = "C4H3-N + OH <=> C4H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3-N + OH <=> C4H2 + H2O""", ) entry( - index = 881, + index = 856, label = "C2H2 + C2H <=> C4H3-I", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13390,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13390,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H2 + C2H <=> C4H3-I""", ) entry( - index = 882, + index = 857, label = "C4H3-I + H <=> C2H2 + H2CC", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3-I + H <=> C2H2 + H2CC""", ) entry( - index = 883, + index = 858, label = "C4H3-I + H <=> C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3-I + H <=> C4H4""", ) entry( - index = 884, + index = 859, label = "C4H3-I + H <=> C4H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3-I + H <=> C4H2 + H2""", ) entry( - index = 885, + index = 860, label = "C4H3-I + OH <=> C4H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3-I + OH <=> C4H2 + H2O""", ) entry( - index = 886, + index = 861, label = "C4H3-I + O2 <=> HCCO + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3-I + O2 <=> HCCO + CH2CO""", ) entry( - index = 887, + index = 862, label = "C4H3-I + CH2 <=> C3H4-A + C2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3-I + CH2 <=> C3H4-A + C2H""", ) entry( - index = 888, + index = 863, label = "C2H2 + C2H <=> C4H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C2H <=> C4H2 + H""", ) entry( - index = 889, + index = 864, label = "C4H2 + H <=> C4H3-N", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + H <=> C4H3-N""", ) entry( - index = 890, + index = 865, label = "C4H2 + H <=> C4H3-I", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + H <=> C4H3-I""", ) entry( - index = 891, + index = 866, label = "C4H2 + OH <=> H2C4O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + OH <=> H2C4O + H""", ) entry( - index = 892, + index = 867, label = "H2C4O + H <=> C2H2 + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2C4O + H <=> C2H2 + HCCO""", ) entry( - index = 893, + index = 868, label = "H2C4O + OH <=> CH2CO + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2C4O + OH <=> CH2CO + HCCO""", ) entry( - index = 894, + index = 869, label = "H2CC + C2H2 <=> C4H4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7417,'cal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4164,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7417,'cal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4164,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is H2CC + C2H2 <=> C4H4""", ) entry( - index = 895, + index = 870, label = "H2CC + C2H4 <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2CC + C2H4 <=> C4H6""", ) entry( - index = 896, + index = 871, label = "C4H8O1-2 + OH => CH2O + C3H5-A + H2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-2 + OH => CH2O + C3H5-A + H2O""", ) entry( - index = 897, + index = 872, label = "C4H8O1-2 + H => CH2O + C3H5-A + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-2 + H => CH2O + C3H5-A + H2""", ) entry( - index = 898, + index = 873, label = "C4H8O1-2 + O => CH2O + C3H5-A + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-2 + O => CH2O + C3H5-A + OH""", ) entry( - index = 899, + index = 874, label = "C4H8O1-2 + HO2 => CH2O + C3H5-A + H2O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-2 + HO2 => CH2O + C3H5-A + H2O2""", ) entry( - index = 900, + index = 875, label = "C4H8O1-2 + CH3O2 => CH2O + C3H5-A + CH3O2H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-2 + CH3O2 => CH2O + C3H5-A + CH3O2H""", ) entry( - index = 901, + index = 876, label = "C4H8O1-2 + CH3 => CH2O + C3H5-A + CH4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-2 + CH3 => CH2O + C3H5-A + CH4""", ) entry( - index = 902, + index = 877, label = "C4H8O1-3 + OH => CH2O + C3H5-A + H2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-3 + OH => CH2O + C3H5-A + H2O""", ) entry( - index = 903, + index = 878, label = "C4H8O1-3 + H => CH2O + C3H5-A + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-3 + H => CH2O + C3H5-A + H2""", ) entry( - index = 904, + index = 879, label = "C4H8O1-3 + O => CH2O + C3H5-A + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-3 + O => CH2O + C3H5-A + OH""", ) entry( - index = 905, + index = 880, label = "C4H8O1-3 + HO2 => CH2O + C3H5-A + H2O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-3 + HO2 => CH2O + C3H5-A + H2O2""", ) entry( - index = 906, + index = 881, label = "C4H8O1-3 + CH3O2 => CH2O + C3H5-A + CH3O2H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-3 + CH3O2 => CH2O + C3H5-A + CH3O2H""", ) entry( - index = 907, + index = 882, label = "C4H8O1-3 + CH3 => CH2O + C3H5-A + CH4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-3 + CH3 => CH2O + C3H5-A + CH4""", ) entry( - index = 908, + index = 883, label = "C4H8O1-4 + OH => CH2O + C3H5-A + H2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-4 + OH => CH2O + C3H5-A + H2O""", ) entry( - index = 909, + index = 884, label = "C4H8O1-4 + H => CH2O + C3H5-A + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-4 + H => CH2O + C3H5-A + H2""", ) entry( - index = 910, + index = 885, label = "C4H8O1-4 + O => CH2O + C3H5-A + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-4 + O => CH2O + C3H5-A + OH""", ) entry( - index = 911, + index = 886, label = "C4H8O1-4 + HO2 => CH2O + C3H5-A + H2O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-4 + HO2 => CH2O + C3H5-A + H2O2""", ) entry( - index = 912, + index = 887, label = "C4H8O1-4 + CH3O2 => CH2O + C3H5-A + CH3O2H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-4 + CH3O2 => CH2O + C3H5-A + CH3O2H""", ) entry( - index = 913, + index = 888, label = "C4H8O1-4 + CH3 => CH2O + C3H5-A + CH4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O1-4 + CH3 => CH2O + C3H5-A + CH4""", ) entry( - index = 914, + index = 889, label = "C4H8O2-3 + OH => CH2O + C3H5-A + H2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O2-3 + OH => CH2O + C3H5-A + H2O""", ) entry( - index = 915, + index = 890, label = "C4H8O2-3 + H => CH2O + C3H5-A + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O2-3 + H => CH2O + C3H5-A + H2""", ) entry( - index = 916, + index = 891, label = "C4H8O2-3 + O => CH2O + C3H5-A + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O2-3 + O => CH2O + C3H5-A + OH""", ) entry( - index = 917, + index = 892, label = "C4H8O2-3 + HO2 => CH2O + C3H5-A + H2O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O2-3 + HO2 => CH2O + C3H5-A + H2O2""", ) entry( - index = 918, + index = 893, label = "C4H8O2-3 + CH3O2 => CH2O + C3H5-A + CH3O2H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O2-3 + CH3O2 => CH2O + C3H5-A + CH3O2H""", ) entry( - index = 919, + index = 894, label = "C4H8O2-3 + CH3 => CH2O + C3H5-A + CH4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8O2-3 + CH3 => CH2O + C3H5-A + CH4""", ) entry( - index = 920, + index = 895, label = "IC3H7O2 + PC4H9 <=> IC3H7O + PC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + PC4H9 <=> IC3H7O + PC4H9O""", ) entry( - index = 921, + index = 896, label = "IC3H7O2 + SC4H9 <=> IC3H7O + SC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + SC4H9 <=> IC3H7O + SC4H9O""", ) entry( - index = 922, + index = 897, label = "NC3H7O2 + PC4H9 <=> NC3H7O + PC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + PC4H9 <=> NC3H7O + PC4H9O""", ) entry( - index = 923, + index = 898, label = "NC3H7O2 + SC4H9 <=> NC3H7O + SC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + SC4H9 <=> NC3H7O + SC4H9O""", ) entry( - index = 924, + index = 899, label = "PC4H9 + HO2 <=> PC4H9O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is PC4H9 + HO2 <=> PC4H9O + OH""", ) entry( - index = 925, + index = 900, label = "SC4H9 + HO2 <=> SC4H9O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC4H9 + HO2 <=> SC4H9O + OH""", ) entry( - index = 926, + index = 901, label = "CH3O2 + PC4H9 <=> CH3O + PC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + PC4H9 <=> CH3O + PC4H9O""", ) entry( - index = 927, + index = 902, label = "CH3O2 + SC4H9 <=> CH3O + SC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + SC4H9 <=> CH3O + SC4H9O""", ) entry( - index = 928, + index = 903, label = "NC3H7 + CH2O <=> PC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(3457,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(3457,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + CH2O <=> PC4H9O""", ) entry( - index = 929, + index = 904, label = "CH3 + C2H5CHO <=> SC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(9043,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(9043,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H5CHO <=> SC4H9O""", ) entry( - index = 930, + index = 905, label = "C2H5 + CH3CHO <=> SC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.33e+10,'cm^3/(mol*s)'), n=0, Ea=(6397,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.33e+10,'cm^3/(mol*s)'), n=0, Ea=(6397,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CH3CHO <=> SC4H9O""", ) entry( - index = 931, + index = 906, label = "CH2CH2CHO <=> C2H4 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.127e+13,'s^-1'), n=-0.52, Ea=(24590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.127e+13,'s^-1'), n=-0.52, Ea=(24590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CH2CHO <=> C2H4 + HCO""", ) entry( - index = 932, + index = 907, label = "NC3H7CHO + O2 <=> NC3H7CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(37560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(37560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + O2 <=> NC3H7CO + HO2""", ) entry( - index = 933, + index = 908, label = "NC3H7CHO + OH <=> NC3H7CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=1.8, Ea=(-1300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=1.8, Ea=(-1300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + OH <=> NC3H7CO + H2O""", ) entry( - index = 934, + index = 909, label = "NC3H7CHO + H <=> NC3H7CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.14e+09,'cm^3/(mol*s)'), n=1.12, Ea=(2320,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.14e+09,'cm^3/(mol*s)'), n=1.12, Ea=(2320,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + H <=> NC3H7CO + H2""", ) entry( - index = 935, + index = 910, label = "NC3H7CHO + O <=> NC3H7CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.94e+12,'cm^3/(mol*s)'), n=0, Ea=(1868,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.94e+12,'cm^3/(mol*s)'), n=0, Ea=(1868,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + O <=> NC3H7CO + OH""", ) entry( - index = 936, + index = 911, label = "NC3H7CHO + HO2 <=> NC3H7CO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(40900,'cm^3/(mol*s)'), n=2.5, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40900,'cm^3/(mol*s)'), n=2.5, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + HO2 <=> NC3H7CO + H2O2""", ) entry( - index = 937, + index = 912, label = "NC3H7CHO + CH3 <=> NC3H7CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00289,'cm^3/(mol*s)'), n=4.62, Ea=(3210,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00289,'cm^3/(mol*s)'), n=4.62, Ea=(3210,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + CH3 <=> NC3H7CO + CH4""", ) entry( - index = 938, + index = 913, label = "NC3H7CHO + CH3O <=> NC3H7CO + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + CH3O <=> NC3H7CO + CH3OH""", ) entry( - index = 939, + index = 914, label = "NC3H7CHO + CH3O2 <=> NC3H7CO + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(40900,'cm^3/(mol*s)'), n=2.5, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40900,'cm^3/(mol*s)'), n=2.5, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + CH3O2 <=> NC3H7CO + CH3O2H""", ) entry( - index = 940, + index = 915, label = "NC3H7CHO + OH <=> C3H6CHO-1 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.28e+09,'cm^3/(mol*s)'), n=0.97, Ea=(1586,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.28e+09,'cm^3/(mol*s)'), n=0.97, Ea=(1586,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + OH <=> C3H6CHO-1 + H2O""", ) entry( - index = 941, + index = 916, label = "NC3H7CHO + OH <=> C3H6CHO-2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.68e+07,'cm^3/(mol*s)'), n=1.61, Ea=(-35,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.68e+07,'cm^3/(mol*s)'), n=1.61, Ea=(-35,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + OH <=> C3H6CHO-2 + H2O""", ) entry( - index = 942, + index = 917, label = "NC3H7CHO + OH <=> C3H6CHO-3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(552,'cm^3/(mol*s)'), n=3.12, Ea=(-1176,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(552,'cm^3/(mol*s)'), n=3.12, Ea=(-1176,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + OH <=> C3H6CHO-3 + H2O""", ) entry( - index = 943, + index = 918, label = "NC3H7CHO + HO2 <=> C3H6CHO-1 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(23790,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(23790,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + HO2 <=> C3H6CHO-1 + H2O2""", ) entry( - index = 944, + index = 919, label = "NC3H7CHO + HO2 <=> C3H6CHO-2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + HO2 <=> C3H6CHO-2 + H2O2""", ) entry( - index = 945, + index = 920, label = "NC3H7CHO + HO2 <=> C3H6CHO-3 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0.05, Ea=(17880,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0.05, Ea=(17880,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + HO2 <=> C3H6CHO-3 + H2O2""", ) entry( - index = 946, + index = 921, label = "NC3H7CHO + CH3O2 <=> C3H6CHO-1 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(23790,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(23790,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + CH3O2 <=> C3H6CHO-1 + CH3O2H""", ) entry( - index = 947, + index = 922, label = "NC3H7CHO + CH3O2 <=> C3H6CHO-2 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + CH3O2 <=> C3H6CHO-2 + CH3O2H""", ) entry( - index = 948, + index = 923, label = "NC3H7CHO + CH3O2 <=> C3H6CHO-3 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0.05, Ea=(17880,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0.05, Ea=(17880,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CHO + CH3O2 <=> C3H6CHO-3 + CH3O2H""", ) entry( - index = 949, + index = 924, label = "NC3H7CO <=> NC3H7 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'s^-1'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'s^-1'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7CO <=> NC3H7 + CO""", ) entry( - index = 950, + index = 925, label = "C3H6CHO-1 <=> C2H4 + CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(21970,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(21970,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6CHO-1 <=> C2H4 + CH2CHO""", ) entry( - index = 951, + index = 926, label = "C2H5CHCO + H <=> C3H6CHO-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHCO + H <=> C3H6CHO-3""", ) entry( - index = 952, + index = 927, label = "C2H3CHO + CH3 <=> C3H6CHO-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.23e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.23e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + CH3 <=> C3H6CHO-3""", ) entry( - index = 953, + index = 928, label = "CH3CHCHCHO + H <=> C3H6CHO-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> C3H6CHO-2""", ) entry( - index = 954, + index = 929, label = "C3H6 + HCO <=> C3H6CHO-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + HCO <=> C3H6CHO-2""", ) entry( - index = 955, + index = 930, label = "C2H5CHCO + OH <=> NC3H7 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.73e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.73e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHCO + OH <=> NC3H7 + CO2""", ) entry( - index = 956, + index = 931, label = "C2H5CHCO + H <=> NC3H7 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1459,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1459,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHCO + H <=> NC3H7 + CO""", ) entry( - index = 957, + index = 932, label = "C2H5CHCO + O <=> C3H6 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-437,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-437,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHCO + O <=> C3H6 + CO2""", ) entry( - index = 958, + index = 933, label = "CH3CHCHCHO + OH <=> CH3CHCHCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.69e+10,'cm^3/(mol*s)'), n=0.76, Ea=(-340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.69e+10,'cm^3/(mol*s)'), n=0.76, Ea=(-340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + OH <=> CH3CHCHCO + H2O""", ) entry( - index = 959, + index = 934, label = "C3H5-S + CO <=> CH3CHCHCO", degeneracy = 1.0, duplicate = True, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + CO <=> CH3CHCHCO""", ) entry( - index = 960, + index = 935, label = "CH3CHCHCHO + HO2 <=> CH3CHCHCO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + HO2 <=> CH3CHCHCO + H2O2""", ) entry( - index = 961, + index = 936, label = "CH3CHCHCHO + O <=> CH3CHCHCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.18e+12,'cm^3/(mol*s)'), n=0, Ea=(1389,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.18e+12,'cm^3/(mol*s)'), n=0, Ea=(1389,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + O <=> CH3CHCHCO + OH""", ) entry( - index = 962, + index = 937, label = "CH3CHCHCHO + O2 <=> CH3CHCHCO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + O2 <=> CH3CHCHCO + HO2""", ) entry( - index = 963, + index = 938, label = "IC4H10 <=> CH3 + IC3H7", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.52e+31,'s^-1'), n=-4.102, Ea=(91495,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.41e+19,'cm^3/(mol*s)'), n=0, Ea=(52576,'cal/mol'), T0=(1,'K')), alpha=0.3662, T3=(815.3,'K'), T1=(60.79,'K'), T2=(1e+20,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.52e+31,'s^-1'), n=-4.102, Ea=(91495,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.41e+19,'cm^3/(mol*s)'), n=0, Ea=(52576,'cal/mol'), T0=(1,'K')), alpha=0.3662, T3=(815.3,'K'), T1=(60.79,'K'), T2=(1e+20,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is IC4H10 <=> CH3 + IC3H7""", ) entry( - index = 964, + index = 939, label = "IC4H10 <=> TC4H9 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.51e+98,'s^-1'), n=-23.81, Ea=(145300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.51e+98,'s^-1'), n=-23.81, Ea=(145300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 <=> TC4H9 + H""", ) entry( - index = 965, + index = 940, label = "IC4H10 <=> IC4H9 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.85e+95,'s^-1'), n=-23.11, Ea=(147600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.85e+95,'s^-1'), n=-23.11, Ea=(147600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 <=> IC4H9 + H""", ) entry( - index = 966, + index = 941, label = "IC4H10 + H <=> TC4H9 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(602000,'cm^3/(mol*s)'), n=2.4, Ea=(2583,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(602000,'cm^3/(mol*s)'), n=2.4, Ea=(2583,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + H <=> TC4H9 + H2""", ) entry( - index = 967, + index = 942, label = "IC4H10 + H <=> IC4H9 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + H <=> IC4H9 + H2""", ) entry( - index = 968, + index = 943, label = "IC4H10 + CH3 <=> TC4H9 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)'), n=3.46, Ea=(4598,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)'), n=3.46, Ea=(4598,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + CH3 <=> TC4H9 + CH4""", ) entry( - index = 969, + index = 944, label = "IC4H10 + CH3 <=> IC4H9 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + CH3 <=> IC4H9 + CH4""", ) entry( - index = 970, + index = 945, label = "IC4H10 + OH <=> TC4H9 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(29250,'cm^3/(mol*s)'), n=2.531, Ea=(-1659,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(29250,'cm^3/(mol*s)'), n=2.531, Ea=(-1659,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + OH <=> TC4H9 + H2O""", ) entry( - index = 971, + index = 946, label = "IC4H10 + OH <=> IC4H9 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(66540,'cm^3/(mol*s)'), n=2.665, Ea=(-168.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(66540,'cm^3/(mol*s)'), n=2.665, Ea=(-168.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + OH <=> IC4H9 + H2O""", ) entry( - index = 972, + index = 947, label = "IC4H10 + C2H5 <=> IC4H9 + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.51e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.51e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + C2H5 <=> IC4H9 + C2H6""", ) entry( - index = 973, + index = 948, label = "IC4H10 + C2H5 <=> TC4H9 + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + C2H5 <=> TC4H9 + C2H6""", ) entry( - index = 974, + index = 949, label = "IC4H10 + HO2 <=> IC4H9 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(61.2,'cm^3/(mol*s)'), n=3.59, Ea=(17160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(61.2,'cm^3/(mol*s)'), n=3.59, Ea=(17160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + HO2 <=> IC4H9 + H2O2""", ) entry( - index = 975, + index = 950, label = "IC4H10 + HO2 <=> TC4H9 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(433.2,'cm^3/(mol*s)'), n=3.01, Ea=(12090,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(433.2,'cm^3/(mol*s)'), n=3.01, Ea=(12090,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + HO2 <=> TC4H9 + H2O2""", ) entry( - index = 976, + index = 951, label = "IC4H10 + O <=> TC4H9 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(196800,'cm^3/(mol*s)'), n=2.402, Ea=(1150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(196800,'cm^3/(mol*s)'), n=2.402, Ea=(1150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + O <=> TC4H9 + OH""", ) entry( - index = 977, + index = 952, label = "IC4H10 + O <=> IC4H9 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.046e+07,'cm^3/(mol*s)'), n=2.034, Ea=(5136,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.046e+07,'cm^3/(mol*s)'), n=2.034, Ea=(5136,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + O <=> IC4H9 + OH""", ) entry( - index = 978, + index = 953, label = "IC4H10 + CH3O <=> IC4H9 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + CH3O <=> IC4H9 + CH3OH""", ) entry( - index = 979, + index = 954, label = "IC4H10 + CH3O <=> TC4H9 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+10,'cm^3/(mol*s)'), n=0, Ea=(2800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+10,'cm^3/(mol*s)'), n=0, Ea=(2800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + CH3O <=> TC4H9 + CH3OH""", ) entry( - index = 980, + index = 955, label = "IC4H10 + O2 <=> IC4H9 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(52290,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(52290,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + O2 <=> IC4H9 + HO2""", ) entry( - index = 981, + index = 956, label = "IC4H10 + O2 <=> TC4H9 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(48200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(48200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + O2 <=> TC4H9 + HO2""", ) entry( - index = 982, + index = 957, label = "IC4H10 + CH3O2 <=> IC4H9 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.079,'cm^3/(mol*s)'), n=3.97, Ea=(18280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.079,'cm^3/(mol*s)'), n=3.97, Ea=(18280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + CH3O2 <=> IC4H9 + CH3O2H""", ) entry( - index = 983, + index = 958, label = "IC4H10 + C2H5O2 <=> IC4H9 + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.55e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.55e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + C2H5O2 <=> IC4H9 + C2H5O2H""", ) entry( - index = 984, + index = 959, label = "IC4H10 + CH3CO3 <=> IC4H9 + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.55e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.55e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + CH3CO3 <=> IC4H9 + CH3CO3H""", ) entry( - index = 985, + index = 960, label = "IC4H10 + O2CHO <=> IC4H9 + HO2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.52e+13,'cm^3/(mol*s)'), n=0, Ea=(20440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.52e+13,'cm^3/(mol*s)'), n=0, Ea=(20440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + O2CHO <=> IC4H9 + HO2CHO""", ) entry( - index = 986, + index = 961, label = "IC4H10 + O2CHO <=> TC4H9 + HO2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(16010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(16010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + O2CHO <=> TC4H9 + HO2CHO""", ) entry( - index = 987, + index = 962, label = "IC4H10 + CH3O2 <=> TC4H9 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(136.6,'cm^3/(mol*s)'), n=3.12, Ea=(13190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(136.6,'cm^3/(mol*s)'), n=3.12, Ea=(13190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + CH3O2 <=> TC4H9 + CH3O2H""", ) entry( - index = 988, + index = 963, label = "IC4H10 + C2H5O2 <=> TC4H9 + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(16000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(16000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + C2H5O2 <=> TC4H9 + C2H5O2H""", ) entry( - index = 989, + index = 964, label = "IC4H10 + CH3CO3 <=> TC4H9 + CH3CO3H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(16000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(16000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + CH3CO3 <=> TC4H9 + CH3CO3H""", ) entry( - index = 990, + index = 965, label = "IC4H10 + IC4H9 <=> TC4H9 + IC4H10", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+10,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+10,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + IC4H9 <=> TC4H9 + IC4H10""", ) entry( - index = 991, + index = 966, label = "IC4H9 + HO2 <=> IC4H9O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H9 + HO2 <=> IC4H9O + OH""", ) entry( - index = 992, + index = 967, label = "TC4H9 + HO2 <=> TC4H9O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is TC4H9 + HO2 <=> TC4H9O + OH""", ) entry( - index = 993, + index = 968, label = "CH3O2 + IC4H9 <=> CH3O + IC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + IC4H9 <=> CH3O + IC4H9O""", ) entry( - index = 994, + index = 969, label = "CH3O2 + TC4H9 <=> CH3O + TC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + TC4H9 <=> CH3O + TC4H9O""", ) entry( - index = 995, + index = 970, label = "IC4H9 <=> TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.56e+10,'s^-1'), n=0.88, Ea=(34600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.56e+10,'s^-1'), n=0.88, Ea=(34600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H9 <=> TC4H9""", ) entry( - index = 996, + index = 971, label = "IC4H8 + H <=> IC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.25e+11,'cm^3/(mol*s)'), n=0.51, Ea=(2620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.25e+11,'cm^3/(mol*s)'), n=0.51, Ea=(2620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + H <=> IC4H9""", ) entry( - index = 997, + index = 972, label = "C3H6 + CH3 <=> IC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(1890,'cm^3/(mol*s)'), n=2.67, Ea=(6850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1890,'cm^3/(mol*s)'), n=2.67, Ea=(6850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> IC4H9""", ) entry( - index = 998, + index = 973, label = "H + IC4H8 <=> TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.06e+12,'cm^3/(mol*s)'), n=0.51, Ea=(1230,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.06e+12,'cm^3/(mol*s)'), n=0.51, Ea=(1230,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + IC4H8 <=> TC4H9""", ) entry( - index = 999, + index = 974, label = "TC4H9 + O2 <=> IC4H8 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.837,'cm^3/(mol*s)'), n=3.59, Ea=(11960,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.837,'cm^3/(mol*s)'), n=3.59, Ea=(11960,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is TC4H9 + O2 <=> IC4H8 + HO2""", ) entry( - index = 1000, + index = 975, label = "IC4H9 + O2 <=> IC4H8 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.07,'cm^3/(mol*s)'), n=3.71, Ea=(9322,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.07,'cm^3/(mol*s)'), n=3.71, Ea=(9322,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H9 + O2 <=> IC4H8 + HO2""", ) entry( - index = 1001, + index = 976, label = "NC3H7O2 + IC4H9 <=> NC3H7O + IC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + IC4H9 <=> NC3H7O + IC4H9O""", ) entry( - index = 1002, + index = 977, label = "NC3H7O2 + TC4H9 <=> NC3H7O + TC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + TC4H9 <=> NC3H7O + TC4H9O""", ) entry( - index = 1003, + index = 978, label = "NC3H7O2 + IC4H7 <=> NC3H7O + IC4H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7O2 + IC4H7 <=> NC3H7O + IC4H7O""", ) entry( - index = 1004, + index = 979, label = "IC3H7O2 + IC4H9 <=> IC3H7O + IC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + IC4H9 <=> IC3H7O + IC4H9O""", ) entry( - index = 1005, + index = 980, label = "IC3H7O2 + TC4H9 <=> IC3H7O + TC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + TC4H9 <=> IC3H7O + TC4H9O""", ) entry( - index = 1006, + index = 981, label = "IC3H7O2 + IC4H7 <=> IC3H7O + IC4H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7O2 + IC4H7 <=> IC3H7O + IC4H7O""", ) entry( - index = 1007, + index = 982, label = "CC4H8O + OH => CH2O + C3H5-A + H2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CC4H8O + OH => CH2O + C3H5-A + H2O""", ) entry( - index = 1008, + index = 983, label = "CC4H8O + H => CH2O + C3H5-A + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.51e+07,'cm^3/(mol*s)'), n=2, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.51e+07,'cm^3/(mol*s)'), n=2, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CC4H8O + H => CH2O + C3H5-A + H2""", ) entry( - index = 1009, + index = 984, label = "CC4H8O + O => CH2O + C3H5-A + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.124e+14,'cm^3/(mol*s)'), n=0, Ea=(5200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.124e+14,'cm^3/(mol*s)'), n=0, Ea=(5200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CC4H8O + O => CH2O + C3H5-A + OH""", ) entry( - index = 1010, + index = 985, label = "CC4H8O + HO2 => CH2O + C3H5-A + H2O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CC4H8O + HO2 => CH2O + C3H5-A + H2O2""", ) entry( - index = 1011, + index = 986, label = "CC4H8O + CH3O2 => CH2O + C3H5-A + CH3O2H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CC4H8O + CH3O2 => CH2O + C3H5-A + CH3O2H""", ) entry( - index = 1012, + index = 987, label = "CC4H8O + CH3 => CH2O + C3H5-A + CH4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CC4H8O + CH3 => CH2O + C3H5-A + CH4""", ) entry( - index = 1013, + index = 988, label = "IC4H9O + HO2 <=> IC3H7CHO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H9O + HO2 <=> IC3H7CHO + H2O2""", ) entry( - index = 1014, + index = 989, label = "IC4H9O + OH <=> IC3H7CHO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H9O + OH <=> IC3H7CHO + H2O""", ) entry( - index = 1015, + index = 990, label = "IC4H9O + CH3 <=> IC3H7CHO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H9O + CH3 <=> IC3H7CHO + CH4""", ) entry( - index = 1016, + index = 991, label = "IC4H9O + O <=> IC3H7CHO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H9O + O <=> IC3H7CHO + OH""", ) entry( - index = 1017, + index = 992, label = "IC4H9O + H <=> IC3H7CHO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.99e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.99e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H9O + H <=> IC3H7CHO + H2""", ) entry( - index = 1018, + index = 993, label = "IC3H7CHO + H <=> IC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(5860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(5860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CHO + H <=> IC4H9O""", ) entry( - index = 1019, + index = 994, label = "CH2O + IC3H7 <=> IC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(2330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(2330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + IC3H7 <=> IC4H9O""", ) entry( - index = 1020, + index = 995, label = "CH3COCH3 + CH3 <=> TC4H9O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + CH3 <=> TC4H9O""", ) entry( - index = 1021, + index = 996, label = "IC4H9O + O2 <=> IC3H7CHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+11,'cm^3/(mol*s)'), n=0, Ea=(1660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.93e+11,'cm^3/(mol*s)'), n=0, Ea=(1660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H9O + O2 <=> IC3H7CHO + HO2""", ) entry( - index = 1022, + index = 997, label = "TC4H9O + O2 <=> IC4H8O + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0, Ea=(4700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0, Ea=(4700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is TC4H9O + O2 <=> IC4H8O + HO2""", ) entry( - index = 1023, + index = 998, label = "IC4H8O <=> IC3H7CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.18e+13,'s^-1'), n=0, Ea=(52720,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.18e+13,'s^-1'), n=0, Ea=(52720,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8O <=> IC3H7CHO""", ) entry( - index = 1024, + index = 999, label = "IC4H8O + OH <=> IC3H6CHO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.25e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8O + OH <=> IC3H6CHO + H2O""", ) entry( - index = 1025, + index = 1000, label = "IC4H8O + H <=> IC3H6CHO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.25e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8O + H <=> IC3H6CHO + H2""", ) entry( - index = 1026, + index = 1001, label = "IC4H8O + HO2 <=> IC3H6CHO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8O + HO2 <=> IC3H6CHO + H2O2""", ) entry( - index = 1027, + index = 1002, label = "IC4H8O + CH3O2 <=> IC3H6CHO + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8O + CH3O2 <=> IC3H6CHO + CH3O2H""", ) entry( - index = 1028, + index = 1003, label = "IC4H8O + CH3 <=> IC3H6CHO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8O + CH3 <=> IC3H6CHO + CH4""", ) entry( - index = 1029, + index = 1004, label = "IC4H8O + O <=> IC3H6CHO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.25e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8O + O <=> IC3H6CHO + OH""", ) entry( - index = 1030, + index = 1005, label = "TC3H6CHO + H <=> IC3H7CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is TC3H6CHO + H <=> IC3H7CHO""", ) entry( - index = 1031, + index = 1006, label = "IC3H7 + HCO <=> IC3H7CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + HCO <=> IC3H7CHO""", ) entry( - index = 1032, + index = 1007, label = "IC3H7CHO + HO2 <=> IC3H7CO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CHO + HO2 <=> IC3H7CO + H2O2""", ) entry( - index = 1033, + index = 1008, label = "IC3H7CHO + HO2 <=> TC3H6CHO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CHO + HO2 <=> TC3H6CHO + H2O2""", ) entry( - index = 1034, + index = 1009, label = "IC3H7CHO + CH3 <=> IC3H7CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+12,'cm^3/(mol*s)'), n=0, Ea=(8700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.98e+12,'cm^3/(mol*s)'), n=0, Ea=(8700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CHO + CH3 <=> IC3H7CO + CH4""", ) entry( - index = 1035, + index = 1010, label = "IC3H7CHO + O <=> IC3H7CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.18e+12,'cm^3/(mol*s)'), n=0, Ea=(1389,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.18e+12,'cm^3/(mol*s)'), n=0, Ea=(1389,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CHO + O <=> IC3H7CO + OH""", ) entry( - index = 1036, + index = 1011, label = "IC3H7CHO + O2 <=> IC3H7CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CHO + O2 <=> IC3H7CO + HO2""", ) entry( - index = 1037, + index = 1012, label = "IC3H7CHO + OH <=> IC3H7CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.69e+10,'cm^3/(mol*s)'), n=0.76, Ea=(-340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.69e+10,'cm^3/(mol*s)'), n=0.76, Ea=(-340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CHO + OH <=> IC3H7CO + H2O""", ) entry( - index = 1038, + index = 1013, label = "IC3H7CHO + OH <=> TC3H6CHO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.684e+12,'cm^3/(mol*s)'), n=0, Ea=(-781,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.684e+12,'cm^3/(mol*s)'), n=0, Ea=(-781,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CHO + OH <=> TC3H6CHO + H2O""", ) entry( - index = 1039, + index = 1014, label = "IC3H7CHO + H <=> IC3H7CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+12,'cm^3/(mol*s)'), n=0, Ea=(2600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+12,'cm^3/(mol*s)'), n=0, Ea=(2600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CHO + H <=> IC3H7CO + H2""", ) entry( - index = 1040, + index = 1015, label = "IC3H7CHO + OH <=> IC3H6CHO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.12e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.12e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CHO + OH <=> IC3H6CHO + H2O""", ) entry( - index = 1041, + index = 1016, label = "IC3H7CHO + HO2 <=> IC3H6CHO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(27400,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27400,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CHO + HO2 <=> IC3H6CHO + H2O2""", ) entry( - index = 1042, + index = 1017, label = "IC3H7CHO + CH3O2 <=> IC3H6CHO + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CHO + CH3O2 <=> IC3H6CHO + CH3O2H""", ) entry( - index = 1043, + index = 1018, label = "IC3H7 + CO <=> IC3H7CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(4810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(4810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + CO <=> IC3H7CO""", ) entry( - index = 1044, + index = 1019, label = "C3H6 + HCO <=> IC3H6CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + HCO <=> IC3H6CHO""", ) entry( - index = 1045, + index = 1020, label = "C2H3CHO + CH3 <=> IC3H6CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + CH3 <=> IC3H6CHO""", ) entry( - index = 1046, + index = 1021, label = "IC4H8 + OH <=> IC4H8OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.93e+11,'cm^3/(mol*s)'), n=0, Ea=(-960,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.93e+11,'cm^3/(mol*s)'), n=0, Ea=(-960,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + OH <=> IC4H8OH""", ) entry( - index = 1047, + index = 1022, label = "IC4H8 <=> C3H5-T + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.92e+66,'s^-1'), n=-14.22, Ea=(128100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.92e+66,'s^-1'), n=-14.22, Ea=(128100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 <=> C3H5-T + CH3""", ) entry( - index = 1048, + index = 1023, label = "IC4H8 <=> IC4H7 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.07e+55,'s^-1'), n=-11.49, Ea=(114300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.07e+55,'s^-1'), n=-11.49, Ea=(114300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 <=> IC4H7 + H""", ) entry( - index = 1049, + index = 1024, label = "IC4H8 + H <=> C3H6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.68e+33,'cm^3/(mol*s)'), n=-5.72, Ea=(20000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.68e+33,'cm^3/(mol*s)'), n=-5.72, Ea=(20000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + H <=> C3H6 + CH3""", ) entry( - index = 1050, + index = 1025, label = "IC4H8 + H <=> IC4H7 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2492,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2492,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + H <=> IC4H7 + H2""", ) entry( - index = 1051, + index = 1026, label = "IC4H8 + O => CH2CO + CH3 + CH3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.33e+07,'cm^3/(mol*s)'), n=1.76, Ea=(76,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.33e+07,'cm^3/(mol*s)'), n=1.76, Ea=(76,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + O => CH2CO + CH3 + CH3""", ) entry( - index = 1052, + index = 1027, label = "IC4H8 + O => IC3H6CO + H + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.66e+07,'cm^3/(mol*s)'), n=1.76, Ea=(76,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.66e+07,'cm^3/(mol*s)'), n=1.76, Ea=(76,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + O => IC3H6CO + H + H""", ) entry( - index = 1053, + index = 1028, label = "IC4H8 + O <=> IC4H7 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.206e+11,'cm^3/(mol*s)'), n=0.7, Ea=(7633,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.206e+11,'cm^3/(mol*s)'), n=0.7, Ea=(7633,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + O <=> IC4H7 + OH""", ) entry( - index = 1054, + index = 1029, label = "IC4H8 + CH3 <=> IC4H7 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.42,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.42,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + CH3 <=> IC4H7 + CH4""", ) entry( - index = 1055, + index = 1030, label = "IC4H8 + HO2 <=> IC4H7 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(19280,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(19280,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + HO2 <=> IC4H7 + H2O2""", ) entry( - index = 1056, + index = 1031, label = "IC4H8 + O2CHO <=> IC4H7 + HO2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(19280,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(19280,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + O2CHO <=> IC4H7 + HO2CHO""", ) entry( - index = 1057, + index = 1032, label = "IC4H8 + O2 <=> IC4H7 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(39900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(39900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + O2 <=> IC4H7 + HO2""", ) entry( - index = 1058, + index = 1033, label = "IC4H8 + C3H5-A <=> IC4H7 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + C3H5-A <=> IC4H7 + C3H6""", ) entry( - index = 1059, + index = 1034, label = "IC4H8 + C3H5-S <=> IC4H7 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + C3H5-S <=> IC4H7 + C3H6""", ) entry( - index = 1060, + index = 1035, label = "IC4H8 + C3H5-T <=> IC4H7 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + C3H5-T <=> IC4H7 + C3H6""", ) entry( - index = 1061, + index = 1036, label = "IC4H8 + OH <=> IC4H7 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + OH <=> IC4H7 + H2O""", ) entry( - index = 1062, + index = 1037, label = "IC4H8 + O <=> IC3H7 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=1.76, Ea=(-1216,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=1.76, Ea=(-1216,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + O <=> IC3H7 + HCO""", ) entry( - index = 1063, + index = 1038, label = "IC4H8 + CH3O2 <=> IC4H7 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(19280,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(19280,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + CH3O2 <=> IC4H7 + CH3O2H""", ) entry( - index = 1064, + index = 1039, label = "IC4H8 + HO2 <=> IC4H8O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.29e+12,'cm^3/(mol*s)'), n=0, Ea=(13340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.29e+12,'cm^3/(mol*s)'), n=0, Ea=(13340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + HO2 <=> IC4H8O + OH""", ) entry( - index = 1065, + index = 1040, label = "IC4H7 + O2 <=> IC3H5CHO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.47e+13,'cm^3/(mol*s)'), n=-0.45, Ea=(23020,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.47e+13,'cm^3/(mol*s)'), n=-0.45, Ea=(23020,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7 + O2 <=> IC3H5CHO + OH""", ) entry( - index = 1066, + index = 1041, label = "IC4H7 + O2 <=> CH3COCH2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.14e+15,'cm^3/(mol*s)'), n=-1.21, Ea=(21050,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.14e+15,'cm^3/(mol*s)'), n=-1.21, Ea=(21050,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7 + O2 <=> CH3COCH2 + CH2O""", ) entry( - index = 1067, + index = 1042, label = "IC4H7 + O2 => C3H4-A + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.29e+29,'cm^3/(mol*s)'), n=-5.71, Ea=(21450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.29e+29,'cm^3/(mol*s)'), n=-5.71, Ea=(21450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7 + O2 => C3H4-A + CH2O + OH""", ) entry( - index = 1068, + index = 1043, label = "IC4H7 + O <=> IC3H5CHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7 + O <=> IC3H5CHO + H""", ) entry( - index = 1069, + index = 1044, label = "IC4H7 <=> C3H4-A + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.23e+47,'s^-1'), n=-9.74, Ea=(74260,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.23e+47,'s^-1'), n=-9.74, Ea=(74260,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7 <=> C3H4-A + CH3""", ) entry( - index = 1070, + index = 1045, label = "CH3O2 + IC4H7 <=> CH3O + IC4H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + IC4H7 <=> CH3O + IC4H7O""", ) entry( - index = 1071, + index = 1046, label = "IC4H7 + HO2 <=> IC4H7O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7 + HO2 <=> IC4H7O + OH""", ) entry( - index = 1072, + index = 1047, label = "C3H5-T + CH2O <=> IC4H7O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(12600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(12600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + CH2O <=> IC4H7O""", ) entry( - index = 1073, + index = 1048, label = "IC4H7O <=> IC4H6OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.391e+11,'s^-1'), n=0, Ea=(15600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.391e+11,'s^-1'), n=0, Ea=(15600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7O <=> IC4H6OH""", ) entry( - index = 1074, + index = 1049, label = "IC4H7O <=> IC3H5CHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(29100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(29100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7O <=> IC3H5CHO + H""", ) entry( - index = 1075, + index = 1050, label = "IC4H6OH + H2 <=> IC4H7OH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(21600,'cm^3/(mol*s)'), n=2.38, Ea=(18990,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(21600,'cm^3/(mol*s)'), n=2.38, Ea=(18990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H6OH + H2 <=> IC4H7OH + H""", ) entry( - index = 1076, + index = 1051, label = "IC4H7OH + O2 <=> IC4H6OH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(39900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(39900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7OH + O2 <=> IC4H6OH + HO2""", ) entry( - index = 1077, + index = 1052, label = "IC4H6OH + CH2O <=> IC4H7OH + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.3e+08,'cm^3/(mol*s)'), n=1.9, Ea=(18190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.3e+08,'cm^3/(mol*s)'), n=1.9, Ea=(18190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H6OH + CH2O <=> IC4H7OH + HCO""", ) entry( - index = 1078, + index = 1053, label = "IC4H6OH + IC4H8 <=> IC4H7OH + IC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(470,'cm^3/(mol*s)'), n=3.3, Ea=(19840,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(470,'cm^3/(mol*s)'), n=3.3, Ea=(19840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H6OH + IC4H8 <=> IC4H7OH + IC4H7""", ) entry( - index = 1079, + index = 1054, label = "IC4H6OH + H <=> IC4H7OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H6OH + H <=> IC4H7OH""", ) entry( - index = 1080, + index = 1055, label = "IC4H6OH + H2O2 <=> IC4H7OH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(783000,'cm^3/(mol*s)'), n=2.05, Ea=(13580,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(783000,'cm^3/(mol*s)'), n=2.05, Ea=(13580,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H6OH + H2O2 <=> IC4H7OH + HO2""", ) entry( - index = 1081, + index = 1056, label = "C3H4-A + CH2OH <=> IC4H6OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + CH2OH <=> IC4H6OH""", ) entry( - index = 1082, + index = 1057, label = "IC4H7O + O2 <=> IC3H5CHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(1649,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(1649,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7O + O2 <=> IC3H5CHO + HO2""", ) entry( - index = 1083, + index = 1058, label = "IC4H7O + HO2 <=> IC3H5CHO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7O + HO2 <=> IC3H5CHO + H2O2""", ) entry( - index = 1084, + index = 1059, label = "IC4H7O + CH3 <=> IC3H5CHO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7O + CH3 <=> IC3H5CHO + CH4""", ) entry( - index = 1085, + index = 1060, label = "IC4H7O + O <=> IC3H5CHO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7O + O <=> IC3H5CHO + OH""", ) entry( - index = 1086, + index = 1061, label = "IC4H7O + OH <=> IC3H5CHO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7O + OH <=> IC3H5CHO + H2O""", ) entry( - index = 1087, + index = 1062, label = "IC4H7O + H <=> IC3H5CHO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.99e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.99e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7O + H <=> IC3H5CHO + H2""", ) entry( - index = 1088, + index = 1063, label = "IC3H5CHO + OH <=> IC3H5CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.69e+10,'cm^3/(mol*s)'), n=0.76, Ea=(-340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.69e+10,'cm^3/(mol*s)'), n=0.76, Ea=(-340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H5CHO + OH <=> IC3H5CO + H2O""", ) entry( - index = 1089, + index = 1064, label = "IC3H5CHO + HO2 <=> IC3H5CO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H5CHO + HO2 <=> IC3H5CO + H2O2""", ) entry( - index = 1090, + index = 1065, label = "IC3H5CHO + CH3 <=> IC3H5CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+12,'cm^3/(mol*s)'), n=0, Ea=(8700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.98e+12,'cm^3/(mol*s)'), n=0, Ea=(8700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H5CHO + CH3 <=> IC3H5CO + CH4""", ) entry( - index = 1091, + index = 1066, label = "IC3H5CHO + O <=> IC3H5CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.18e+12,'cm^3/(mol*s)'), n=0, Ea=(1389,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.18e+12,'cm^3/(mol*s)'), n=0, Ea=(1389,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H5CHO + O <=> IC3H5CO + OH""", ) entry( - index = 1092, + index = 1067, label = "IC3H5CHO + O2 <=> IC3H5CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(40700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(40700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H5CHO + O2 <=> IC3H5CO + HO2""", ) entry( - index = 1093, + index = 1068, label = "IC3H5CHO + H <=> IC3H5CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+12,'cm^3/(mol*s)'), n=0, Ea=(2600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+12,'cm^3/(mol*s)'), n=0, Ea=(2600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H5CHO + H <=> IC3H5CO + H2""", ) entry( - index = 1094, + index = 1069, label = "IC3H5CO <=> C3H5-T + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.278e+20,'s^-1'), n=-1.89, Ea=(34460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.278e+20,'s^-1'), n=-1.89, Ea=(34460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H5CO <=> C3H5-T + CO""", ) entry( - index = 1095, + index = 1070, label = "TC3H6OCHO + OH <=> TC3H6CHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.018e+17,'cm^3/(mol*s)'), n=-1.2, Ea=(21010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.018e+17,'cm^3/(mol*s)'), n=-1.2, Ea=(21010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is TC3H6OCHO + OH <=> TC3H6CHO + HO2""", ) entry( - index = 1096, + index = 1071, label = "TC3H6OCHO <=> CH3COCH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+13,'s^-1'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.98e+13,'s^-1'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is TC3H6OCHO <=> CH3COCH3 + HCO""", ) entry( - index = 1097, + index = 1072, label = "IC3H5CHO + H <=> TC3H6CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H5CHO + H <=> TC3H6CHO""", ) entry( - index = 1098, + index = 1073, label = "IC3H6CO + H <=> TC3H6CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H6CO + H <=> TC3H6CHO""", ) entry( - index = 1099, + index = 1074, label = "TC3H6CHO + H2 <=> IC3H7CHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2.38, Ea=(18990,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2.38, Ea=(18990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is TC3H6CHO + H2 <=> IC3H7CHO + H""", ) entry( - index = 1100, + index = 1075, label = "IC4H7O + OH <=> IC4H7OOH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7O + OH <=> IC4H7OOH""", ) entry( - index = 1101, + index = 1076, label = "IC4H7O + H <=> IC4H7OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7O + H <=> IC4H7OH""", ) entry( - index = 1102, + index = 1077, label = "IC4H7OH + H <=> IC4H8OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7OH + H <=> IC4H8OH""", ) entry( - index = 1103, + index = 1078, label = "IC4H7O + H2 <=> IC4H7OH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.05e+06,'cm^3/(mol*s)'), n=2, Ea=(17830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.05e+06,'cm^3/(mol*s)'), n=2, Ea=(17830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7O + H2 <=> IC4H7OH + H""", ) entry( - index = 1104, + index = 1079, label = "IC4H7 + OH <=> IC4H7OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7 + OH <=> IC4H7OH""", ) entry( - index = 1105, + index = 1080, label = "IC4H7OH + HCO <=> IC4H7O + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.02e+11,'cm^3/(mol*s)'), n=0, Ea=(18160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.02e+11,'cm^3/(mol*s)'), n=0, Ea=(18160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7OH + HCO <=> IC4H7O + CH2O""", ) entry( - index = 1106, + index = 1081, label = "TC3H6CHO + CH2O <=> IC3H7CHO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.52e+08,'cm^3/(mol*s)'), n=1.9, Ea=(18190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.52e+08,'cm^3/(mol*s)'), n=1.9, Ea=(18190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is TC3H6CHO + CH2O <=> IC3H7CHO + HCO""", ) entry( - index = 1107, + index = 1082, label = "TC3H6CHO + IC4H8 <=> IC3H7CHO + IC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(470,'cm^3/(mol*s)'), n=3.3, Ea=(19840,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(470,'cm^3/(mol*s)'), n=3.3, Ea=(19840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is TC3H6CHO + IC4H8 <=> IC3H7CHO + IC4H7""", ) entry( - index = 1108, + index = 1083, label = "IC3H6CO + OH <=> IC3H7 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H6CO + OH <=> IC3H7 + CO2""", ) entry( - index = 1109, + index = 1084, label = "CH3COCH3 + H <=> TC3H6OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + H <=> TC3H6OH""", ) entry( - index = 1110, + index = 1085, label = "IC3H5OH + H <=> TC3H6OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.25e+11,'cm^3/(mol*s)'), n=0.51, Ea=(4020,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.25e+11,'cm^3/(mol*s)'), n=0.51, Ea=(4020,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H5OH + H <=> TC3H6OH""", ) entry( - index = 1111, + index = 1086, label = "C3H5-T + OH <=> IC3H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + OH <=> IC3H5OH""", ) entry( - index = 1112, + index = 1087, label = "TC3H6OH + O2 <=> CH3COCH3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is TC3H6OH + O2 <=> CH3COCH3 + HO2""", ) entry( - index = 1113, + index = 1088, label = "IC3H6CO + OH <=> TC3H6OH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H6CO + OH <=> TC3H6OH + CO""", ) entry( - index = 1114, + index = 1089, label = "TC3H6CHO + HO2 <=> IC3H7CHO + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.675e+12,'cm^3/(mol*s)'), n=0, Ea=(1310,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.675e+12,'cm^3/(mol*s)'), n=0, Ea=(1310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is TC3H6CHO + HO2 <=> IC3H7CHO + O2""", ) entry( - index = 1115, + index = 1090, label = "TC3H6CHO + CH3 <=> IC3H5CHO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is TC3H6CHO + CH3 <=> IC3H5CHO + CH4""", ) entry( - index = 1116, + index = 1091, label = "TC4H8CHO <=> IC3H5CHO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(26290,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(26290,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is TC4H8CHO <=> IC3H5CHO + CH3""", ) entry( - index = 1117, + index = 1092, label = "TC4H8CHO <=> IC4H8 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.52e+12,'s^-1'), n=0, Ea=(20090,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.52e+12,'s^-1'), n=0, Ea=(20090,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is TC4H8CHO <=> IC4H8 + HCO""", ) entry( - index = 1118, + index = 1093, label = "IC4H7O + IC4H8 <=> IC4H7OH + IC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7O + IC4H8 <=> IC4H7OH + IC4H7""", ) entry( - index = 1119, + index = 1094, label = "IC4H6OH + HO2 => CH2CCH2OH + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.446e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.446e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H6OH + HO2 => CH2CCH2OH + CH2O + OH""", ) entry( - index = 1120, + index = 1095, label = "IC4H8 + CH2CCH2OH <=> IC4H7 + C3H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + CH2CCH2OH <=> IC4H7 + C3H5OH""", ) entry( - index = 1121, + index = 1096, label = "CH2CCH2OH + H2O2 <=> C3H5OH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+09,'cm^3/(mol*s)'), n=0, Ea=(2583,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+09,'cm^3/(mol*s)'), n=0, Ea=(2583,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCH2OH + H2O2 <=> C3H5OH + HO2""", ) entry( - index = 1122, + index = 1097, label = "C3H5OH + OH <=> CH2CCH2OH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.06e+12,'cm^3/(mol*s)'), n=0, Ea=(5960,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.06e+12,'cm^3/(mol*s)'), n=0, Ea=(5960,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5OH + OH <=> CH2CCH2OH + H2O""", ) entry( - index = 1123, + index = 1098, label = "C3H5OH + H <=> CH2CCH2OH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(390000,'cm^3/(mol*s)'), n=2.5, Ea=(5821,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(390000,'cm^3/(mol*s)'), n=2.5, Ea=(5821,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5OH + H <=> CH2CCH2OH + H2""", ) entry( - index = 1124, + index = 1099, label = "C3H5OH + O2 <=> CH2CCH2OH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(60690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(60690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5OH + O2 <=> CH2CCH2OH + HO2""", ) entry( - index = 1125, + index = 1100, label = "C3H5OH + CH3 <=> CH2CCH2OH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8030,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8030,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5OH + CH3 <=> CH2CCH2OH + CH4""", ) entry( - index = 1126, + index = 1101, label = "CH2CCH2OH + CH3 <=> IC4H7OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCH2OH + CH3 <=> IC4H7OH""", ) entry( - index = 1127, + index = 1102, label = "CH2CCH2OH + H <=> C3H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCH2OH + H <=> C3H5OH""", ) entry( - index = 1128, + index = 1103, label = "CH2CCH2OH + O2 => CH2OH + CO + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.335e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.335e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCH2OH + O2 => CH2OH + CO + CH2O""", ) entry( - index = 1129, + index = 1104, label = "CH2CCH2OH <=> C2H2 + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.163e+40,'s^-1'), n=-8.31, Ea=(45110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.163e+40,'s^-1'), n=-8.31, Ea=(45110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCH2OH <=> C2H2 + CH2OH""", ) entry( - index = 1130, + index = 1105, label = "C3H4-A + OH <=> CH2CCH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + OH <=> CH2CCH2OH""", ) entry( - index = 1131, + index = 1106, label = "CF2BRCL <=> CF2CL + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+15,'s^-1'), n=0, Ea=(62600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+15,'s^-1'), n=0, Ea=(62600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BRCL <=> CF2CL + BR""", ) entry( - index = 1132, + index = 1107, label = "CF2BRCL <=> CF2BR + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+15,'s^-1'), n=0, Ea=(78010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+15,'s^-1'), n=0, Ea=(78010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BRCL <=> CF2BR + CL""", ) entry( - index = 1133, + index = 1108, label = "CF2BR + BR <=> CF2BR2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BR + BR <=> CF2BR2""", ) entry( - index = 1134, + index = 1109, label = "CL + CL <=> CL2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1790,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1790,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + CL <=> CL2""", ) entry( - index = 1135, + index = 1110, label = "CF2CL + CF2CL <=> C2F4CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL + CF2CL <=> C2F4CL2""", ) entry( - index = 1136, + index = 1111, label = "CF2CL + CF2BR <=> C2F4BRCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL + CF2BR <=> C2F4BRCL""", ) entry( - index = 1137, + index = 1112, label = "CF2BR + CF2BR <=> C2F4BR2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BR + CF2BR <=> C2F4BR2""", ) entry( - index = 1138, + index = 1113, label = "CF2BRCL + CF2CL <=> CF2CL2 + CF2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BRCL + CF2CL <=> CF2CL2 + CF2BR""", ) entry( - index = 1139, + index = 1114, label = "CF2BRCL + CF2BR <=> CF2BR2 + CF2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+11,'cm^3/(mol*s)'), n=0, Ea=(8100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+11,'cm^3/(mol*s)'), n=0, Ea=(8100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BRCL + CF2BR <=> CF2BR2 + CF2CL""", ) entry( - index = 1140, + index = 1115, label = "CF2BRCL + CL <=> CF2BR + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(31405,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(31405,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BRCL + CL <=> CF2BR + CL2""", ) entry( - index = 1141, + index = 1116, label = "CF2BRCL + BR <=> CF2CL + BR2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.1e+13,'cm^3/(mol*s)'), n=0, Ea=(25167,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.1e+13,'cm^3/(mol*s)'), n=0, Ea=(25167,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BRCL + BR <=> CF2CL + BR2""", ) entry( - index = 1142, + index = 1117, label = "CF2BRCL + CL <=> CF2CL + BRCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.1e+13,'cm^3/(mol*s)'), n=0, Ea=(25167,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.1e+13,'cm^3/(mol*s)'), n=0, Ea=(25167,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BRCL + CL <=> CF2CL + BRCL""", ) entry( - index = 1143, + index = 1118, label = "CF2BRCL + BR <=> CF2BR + BRCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(31405,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(31405,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BRCL + BR <=> CF2BR + BRCL""", ) entry( - index = 1144, + index = 1119, label = "CF2 + BR2 <=> CF2BR2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+09,'cm^3/(mol*s)'), n=0, Ea=(1030,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+09,'cm^3/(mol*s)'), n=0, Ea=(1030,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + BR2 <=> CF2BR2""", ) entry( - index = 1145, + index = 1120, label = "CF2BR + BR2 <=> CF2BR2 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.3e+12,'cm^3/(mol*s)'), n=0, Ea=(695,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.3e+12,'cm^3/(mol*s)'), n=0, Ea=(695,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BR + BR2 <=> CF2BR2 + BR""", ) entry( - index = 1146, + index = 1121, label = "C2F4 <=> CF2 + CF2", degeneracy = 1.0, duplicate = True, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4e+50,'cm^3/(mol*s)'), n=-9.6, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4e+50,'cm^3/(mol*s)'), n=-9.6, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4 <=> CF2 + CF2""", ) entry( - index = 1147, + index = 1122, label = "CL + BRCL <=> BR + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + BRCL <=> BR + CL2""", ) entry( - index = 1148, + index = 1123, label = "BR + BRCL <=> CL + BR2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+14,'cm^3/(mol*s)'), n=0, Ea=(6165,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+14,'cm^3/(mol*s)'), n=0, Ea=(6165,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + BRCL <=> CL + BR2""", ) entry( - index = 1149, + index = 1124, label = "BR2 + CL2 <=> BRCL + BRCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(190,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(190,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR2 + CL2 <=> BRCL + BRCL""", ) entry( - index = 1150, + index = 1125, label = "CH3 + CL2 <=> CH3CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.88e+12,'cm^3/(mol*s)'), n=0, Ea=(454,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.88e+12,'cm^3/(mol*s)'), n=0, Ea=(454,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CL2 <=> CH3CL + CL""", ) entry( - index = 1151, + index = 1126, label = "H + CF2CL <=> CHF2CL", degeneracy = 1.0, duplicate = True, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.01e+13,'cm^6/(mol^2*s)'), n=0, Ea=(3990,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.01e+13,'cm^6/(mol^2*s)'), n=0, Ea=(3990,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CF2CL <=> CHF2CL""", ) entry( - index = 1152, + index = 1127, label = "HBR + CF2CL <=> CHF2CL + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.51e+11,'cm^3/(mol*s)'), n=0, Ea=(2629,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.51e+11,'cm^3/(mol*s)'), n=0, Ea=(2629,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + CF2CL <=> CHF2CL + BR""", ) entry( - index = 1153, + index = 1128, label = "H + CF2BRCL <=> HBR + CF2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(9321,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(9321,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CF2BRCL <=> HBR + CF2CL""", ) entry( - index = 1154, + index = 1129, label = "H + CF2BRCL <=> HCL + CF2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(15344,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(15344,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CF2BRCL <=> HCL + CF2BR""", ) entry( - index = 1155, + index = 1130, label = "CHF2CL <=> CF2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.41e+13,'s^-1'), n=0, Ea=(53465,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.41e+13,'s^-1'), n=0, Ea=(53465,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2CL <=> CF2 + HCL""", ) entry( - index = 1156, + index = 1131, label = "CF2 + HBR <=> CHF2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.14e+11,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.14e+11,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + HBR <=> CHF2BR""", ) entry( - index = 1157, + index = 1132, label = "CF2BR + HBR <=> CHF2BR + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(2557,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(2557,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BR + HBR <=> CHF2BR + BR""", ) entry( - index = 1158, + index = 1133, label = "CF2BR + HCL <=> CHF2BR + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.86e+11,'cm^3/(mol*s)'), n=0, Ea=(5162,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.86e+11,'cm^3/(mol*s)'), n=0, Ea=(5162,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BR + HCL <=> CHF2BR + CL""", ) entry( - index = 1159, + index = 1134, label = "CF2CL + HCL <=> CHF2CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.86e+11,'cm^3/(mol*s)'), n=0, Ea=(5162,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.86e+11,'cm^3/(mol*s)'), n=0, Ea=(5162,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL + HCL <=> CHF2CL + CL""", ) entry( - index = 1160, + index = 1135, label = "CHF2 + BR <=> CHF2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + BR <=> CHF2BR""", ) entry( - index = 1161, + index = 1136, label = "CHF2 + CL <=> CHF2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.54e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CL <=> CHF2CL""", ) entry( - index = 1162, + index = 1137, label = "CHF2CL + H <=> CHF2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.87e+08,'cm^3/(mol*s)'), n=1.66, Ea=(9150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.87e+08,'cm^3/(mol*s)'), n=1.66, Ea=(9150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2CL + H <=> CHF2 + HCL""", ) entry( - index = 1163, + index = 1138, label = "CHF2BR + H <=> CHF2 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.87e+08,'cm^3/(mol*s)'), n=1.66, Ea=(4550,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.87e+08,'cm^3/(mol*s)'), n=1.66, Ea=(4550,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2BR + H <=> CHF2 + HBR""", ) entry( - index = 1164, + index = 1139, label = "CF2 + H <=> CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7696,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7696,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + H <=> CHF2""", ) entry( - index = 1165, + index = 1140, label = "CH3 + CF2BRCL <=> CH3BR + CF2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(6381,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(6381,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CF2BRCL <=> CH3BR + CF2CL""", ) entry( - index = 1166, + index = 1141, label = "CH3 + CF2BRCL <=> CH3CL + CF2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(11305,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(11305,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CF2BRCL <=> CH3CL + CF2BR""", ) entry( - index = 1167, + index = 1142, label = "BR + H2 <=> HBR + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(19120,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(19120,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + H2 <=> HBR + H""", ) entry( - index = 1168, + index = 1143, label = "CH2 + HCL <=> CH3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(865,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(865,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + HCL <=> CH3 + CL""", ) entry( - index = 1169, + index = 1144, label = "CH2 + CL <=> HCL + CH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+11,'cm^3/(mol*s)'), n=0, Ea=(25430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+11,'cm^3/(mol*s)'), n=0, Ea=(25430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + CL <=> HCL + CH""", ) entry( - index = 1170, + index = 1145, label = "CF3-CHF <=> CHF:CF2 + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF <=> CHF:CF2 + F""", ) entry( - index = 1171, + index = 1146, label = "CH2F + H <=> CH2(S) + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + H <=> CH2(S) + HF""", ) entry( - index = 1172, + index = 1147, label = "CH2F + H <=> CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + H <=> CHF + H2""", ) entry( - index = 1173, + index = 1148, label = "CHF3 + H <=> CF3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + H <=> CF3 + H2""", ) entry( - index = 1174, + index = 1149, label = "CHF3 + H <=> CH2F2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + H <=> CH2F2 + F""", ) entry( - index = 1175, + index = 1150, label = "CHF + H <=> CH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H <=> CH + HF""", ) entry( - index = 1176, + index = 1151, label = "CHF + H <=> CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H <=> CF + H2""", ) entry( - index = 1177, + index = 1152, label = "CH + HF <=> CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + HF <=> CF + H2""", ) entry( - index = 1178, + index = 1153, label = "CO + F <=> CF:O", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 18.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 18.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + F <=> CF:O""", ) entry( - index = 1179, + index = 1154, label = "CF:O + H <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + H <=> CO + HF""", ) entry( - index = 1180, + index = 1155, label = "CH2F + O <=> CHF:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + O <=> CHF:O + H""", ) entry( - index = 1181, + index = 1156, label = "CHF2 + O <=> CF2:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + O <=> CF2:O + H""", ) entry( - index = 1182, + index = 1157, label = "CF3 + O <=> CF2:O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + O <=> CF2:O + F""", ) entry( - index = 1183, + index = 1158, label = "CH2F + OH <=> CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + OH <=> CH2O + HF""", ) entry( - index = 1184, + index = 1159, label = "CHF2 + OH <=> CHF:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + OH <=> CHF:O + HF""", ) entry( - index = 1185, + index = 1160, label = "CF3 + OH <=> CF2:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + OH <=> CF2:O + HF""", ) entry( - index = 1186, + index = 1161, label = "CH2F + CF2 <=> CHF:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CHF:CF2 + H""", ) entry( - index = 1187, + index = 1162, label = "CF:O + CHF2 <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CHF2 <=> CF2CO + HF""", ) entry( - index = 1188, + index = 1163, label = "CF2CO + H <=> CHF2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CO + H <=> CHF2 + CO""", ) entry( - index = 1189, + index = 1164, label = "HF <=> H + F", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.12e+13,'cm^3/(mol*s)'), n=0, Ea=(99320,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.12e+13,'cm^3/(mol*s)'), n=0, Ea=(99320,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HF <=> H + F""", ) entry( - index = 1190, + index = 1165, label = "H2 + F <=> H + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + F <=> H + HF""", ) entry( - index = 1191, + index = 1166, label = "OH + F <=> O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + F <=> O + HF""", ) entry( - index = 1192, + index = 1167, label = "HO2 + F <=> O2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + F <=> O2 + HF""", ) entry( - index = 1193, + index = 1168, label = "H2O + F <=> OH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O + F <=> OH + HF""", ) entry( - index = 1194, + index = 1169, label = "H2O2 + F <=> HO2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + F <=> HO2 + HF""", ) entry( - index = 1195, + index = 1170, label = "CH3F <=> CH2(S) + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F <=> CH2(S) + HF""", ) entry( - index = 1196, + index = 1171, label = "CHF + H2 <=> CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.25e+17,'cm^3/(mol*s)'), n=-2.85, Ea=(13000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.25e+17,'cm^3/(mol*s)'), n=-2.85, Ea=(13000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H2 <=> CH3F""", ) entry( - index = 1197, + index = 1172, label = "CH2F + H <=> CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + H <=> CH3F""", ) entry( - index = 1198, + index = 1173, label = "CHF + HF <=> CH2F2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + HF <=> CH2F2""", ) entry( - index = 1199, + index = 1174, label = "CF2 + H2 <=> CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=-0.71, Ea=(40900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=-0.71, Ea=(40900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + H2 <=> CH2F2""", ) entry( - index = 1200, + index = 1175, label = "CHF2 + H <=> CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + H <=> CH2F2""", ) entry( - index = 1201, + index = 1176, label = "CHF3 <=> CF2 + HF", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.41e+30,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.41e+30,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 <=> CF2 + HF""", ) entry( - index = 1202, + index = 1177, label = "CF4 <=> CF3 + F", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 <=> CF3 + F""", ) entry( - index = 1203, + index = 1178, label = "CH2(S) + HF <=> CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + HF <=> CHF + H2""", ) entry( - index = 1204, + index = 1179, label = "CH3 + F <=> CH2(S) + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + F <=> CH2(S) + HF""", ) entry( - index = 1205, + index = 1180, label = "CH3 + F <=> CH2F + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + F <=> CH2F + H""", ) entry( - index = 1206, + index = 1181, label = "CHF + HF <=> CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.77e+06,'cm^3/(mol*s)'), n=1.35, Ea=(17900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.77e+06,'cm^3/(mol*s)'), n=1.35, Ea=(17900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + HF <=> CF2 + H2""", ) entry( - index = 1207, + index = 1182, label = "CHF2 + H <=> CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + H <=> CHF + HF""", ) entry( - index = 1208, + index = 1183, label = "CHF2 + H <=> CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + H <=> CF2 + H2""", ) entry( - index = 1209, + index = 1184, label = "CH2F + F <=> CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + F <=> CHF + HF""", ) entry( - index = 1210, + index = 1185, label = "CF3 + H <=> CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + H <=> CF2 + HF""", ) entry( - index = 1211, + index = 1186, label = "CHF2 + F <=> CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + F <=> CF2 + HF""", ) entry( - index = 1212, + index = 1187, label = "CH3F + H <=> CH2F + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3, Ea=(5300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3, Ea=(5300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + H <=> CH2F + H2""", ) entry( - index = 1213, + index = 1188, label = "CH2F2 + H <=> CHF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1650,'cm^3/(mol*s)'), n=3, Ea=(5600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1650,'cm^3/(mol*s)'), n=3, Ea=(5600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + H <=> CHF2 + H2""", ) entry( - index = 1214, + index = 1189, label = "CH3F + H <=> CH3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.75e+14,'cm^3/(mol*s)'), n=0, Ea=(31400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.75e+14,'cm^3/(mol*s)'), n=0, Ea=(31400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + H <=> CH3 + HF""", ) entry( - index = 1215, + index = 1190, label = "CH2F2 + H <=> CH2F + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+13,'cm^3/(mol*s)'), n=0, Ea=(34100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+13,'cm^3/(mol*s)'), n=0, Ea=(34100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + H <=> CH2F + HF""", ) entry( - index = 1216, + index = 1191, label = "CHF3 + H <=> CHF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + H <=> CHF2 + HF""", ) entry( - index = 1217, + index = 1192, label = "CF4 + H <=> CF3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + H <=> CF3 + HF""", ) entry( - index = 1218, + index = 1193, label = "CF4 + H <=> CHF3 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + H <=> CHF3 + F""", ) entry( - index = 1219, + index = 1194, label = "CH3F + O <=> CH2F + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+07,'cm^3/(mol*s)'), n=1.5, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+07,'cm^3/(mol*s)'), n=1.5, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + O <=> CH2F + OH""", ) entry( - index = 1220, + index = 1195, label = "CH2F2 + O <=> CHF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.25e+07,'cm^3/(mol*s)'), n=1.5, Ea=(6100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.25e+07,'cm^3/(mol*s)'), n=1.5, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + O <=> CHF2 + OH""", ) entry( - index = 1221, + index = 1196, label = "CHF3 + O <=> CF3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + O <=> CF3 + OH""", ) entry( - index = 1222, + index = 1197, label = "CH3F + OH <=> CH2F + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + OH <=> CH2F + H2O""", ) entry( - index = 1223, + index = 1198, label = "CH2F2 + OH <=> CHF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + OH <=> CHF2 + H2O""", ) entry( - index = 1224, + index = 1199, label = "CHF3 + OH <=> CF3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + OH <=> CF3 + H2O""", ) entry( - index = 1225, + index = 1200, label = "CH2F + H2O2 <=> CH3F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + H2O2 <=> CH3F + HO2""", ) entry( - index = 1226, + index = 1201, label = "CHF2 + H2O2 <=> CH2F2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + H2O2 <=> CH2F2 + HO2""", ) entry( - index = 1227, + index = 1202, label = "CF3 + H2O2 <=> CHF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + H2O2 <=> CHF3 + HO2""", ) entry( - index = 1228, + index = 1203, label = "CH3F + CH3 <=> CH2F + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CH3 <=> CH2F + CH4""", ) entry( - index = 1229, + index = 1204, label = "CH2F2 + CH3 <=> CHF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CH3 <=> CHF2 + CH4""", ) entry( - index = 1230, + index = 1205, label = "CF3 + CH4 <=> CHF3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CH4 <=> CHF3 + CH3""", ) entry( - index = 1231, + index = 1206, label = "CH3F + C2H3 <=> CH2F + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + C2H3 <=> CH2F + C2H4""", ) entry( - index = 1232, + index = 1207, label = "CH2F2 + C2H3 <=> CHF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + C2H3 <=> CHF2 + C2H4""", ) entry( - index = 1233, + index = 1208, label = "CF3 + C2H4 <=> CHF3 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + C2H4 <=> CHF3 + C2H3""", ) entry( - index = 1234, + index = 1209, label = "CH3F + CF3 <=> CH2F + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CF3 <=> CH2F + CHF3""", ) entry( - index = 1235, + index = 1210, label = "CH2F2 + CH2F <=> CHF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CH2F <=> CHF2 + CH3F""", ) entry( - index = 1236, + index = 1211, label = "CH2F2 + CF3 <=> CHF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CF3 <=> CHF2 + CHF3""", ) entry( - index = 1237, + index = 1212, label = "CH3OH + CH2F <=> CH3O + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH3O + CH3F""", ) entry( - index = 1238, + index = 1213, label = "CH3OH + CHF2 <=> CH3O + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH3O + CH2F2""", ) entry( - index = 1239, + index = 1214, label = "CH3OH + CF3 <=> CH3O + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH3O + CHF3""", ) entry( - index = 1240, + index = 1215, label = "CH3OH + CH2F <=> CH2OH + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH2OH + CH3F""", ) entry( - index = 1241, + index = 1216, label = "CH3OH + CHF2 <=> CH2OH + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH2OH + CH2F2""", ) entry( - index = 1242, + index = 1217, label = "CH3OH + CF3 <=> CH2OH + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH2OH + CHF3""", ) entry( - index = 1243, + index = 1218, label = "CH2O + CH2F <=> HCO + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CH2F <=> HCO + CH3F""", ) entry( - index = 1244, + index = 1219, label = "CH2O + CHF2 <=> HCO + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CHF2 <=> HCO + CH2F2""", ) entry( - index = 1245, + index = 1220, label = "CH2O + CF3 <=> HCO + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CF3 <=> HCO + CHF3""", ) entry( - index = 1246, + index = 1221, label = "HCO + CH2F <=> CO + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH2F <=> CO + CH3F""", ) entry( - index = 1247, + index = 1222, label = "HCO + CHF2 <=> CO + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CO + CH2F2""", ) entry( - index = 1248, + index = 1223, label = "HCO + CF3 <=> CO + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CF3 <=> CO + CHF3""", ) entry( - index = 1249, + index = 1224, label = "HCO + CH2F <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH2F <=> CH2CO + HF""", ) entry( - index = 1250, + index = 1225, label = "HCO + CHF2 <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CHFCO + HF""", ) entry( - index = 1251, + index = 1226, label = "HCO + CF3 <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CF3 <=> CF2CO + HF""", ) entry( - index = 1252, + index = 1227, label = "CH2F + O2 => CHF:O + O + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(28500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(28500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + O2 => CHF:O + O + H""", ) entry( - index = 1253, + index = 1228, label = "CHF2 + O2 => CF2:O + O + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(16500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(16500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + O2 => CF2:O + O + H""", ) entry( - index = 1254, + index = 1229, label = "CF3 + O2 <=> CF3O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + O2 <=> CF3O + O""", ) entry( - index = 1255, + index = 1230, label = "CH2F + HO2 => CHF:O + OH + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + HO2 => CHF:O + OH + H""", ) entry( - index = 1256, + index = 1231, label = "CHF2 + HO2 => CF2:O + OH + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + HO2 => CF2:O + OH + H""", ) entry( - index = 1257, + index = 1232, label = "CF3 + HO2 <=> CF3O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", ) entry( - index = 1258, + index = 1233, label = "CH2F + HO2 <=> CH3F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + HO2 <=> CH3F + O2""", ) entry( - index = 1259, + index = 1234, label = "CHF2 + HO2 <=> CH2F2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + HO2 <=> CH2F2 + O2""", ) entry( - index = 1260, + index = 1235, label = "CF3 + HO2 <=> CHF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CHF3 + O2""", ) entry( - index = 1261, + index = 1236, label = "CF3O <=> CF2:O + F", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O <=> CF2:O + F""", ) entry( - index = 1262, + index = 1237, label = "CF3O + H <=> CF2:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + H <=> CF2:O + HF""", ) entry( - index = 1263, + index = 1238, label = "CF3O + H2 => CF2:O + HF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + H2 => CF2:O + HF + H""", ) entry( - index = 1264, + index = 1239, label = "CF3O + H2O => CF2:O + HF + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + H2O => CF2:O + HF + OH""", ) entry( - index = 1265, + index = 1240, label = "CF3O + CH4 => CF2:O + HF + CH3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + CH4 => CF2:O + HF + CH3""", ) entry( - index = 1266, + index = 1241, label = "CF3O + C2H6 => CF2:O + HF + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + C2H6 => CF2:O + HF + C2H5""", ) entry( - index = 1267, + index = 1242, label = "CF3O + C2H4 => CF2:O + HF + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + C2H4 => CF2:O + HF + C2H3""", ) entry( - index = 1268, + index = 1243, label = "CF3O + C2H2 => CF2:O + CH2:CF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + C2H2 => CF2:O + CH2:CF""", ) entry( - index = 1269, + index = 1244, label = "CF3O + CH2O => CF2:O + HF + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + CH2O => CF2:O + HF + HCO""", ) entry( - index = 1270, + index = 1245, label = "CF3O + HCO => CF2:O + HF + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + HCO => CF2:O + HF + CO""", ) entry( - index = 1271, + index = 1246, label = "CHF + O2 <=> CHF:O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(16500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(16500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + O2 <=> CHF:O + O""", ) entry( - index = 1272, + index = 1247, label = "CF2 + O2 <=> CF2:O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + O2 <=> CF2:O + O""", ) entry( - index = 1273, + index = 1248, label = "CHF + O <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + O <=> CO + HF""", ) entry( - index = 1274, + index = 1249, label = "CF2 + O <=> CF:O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + O <=> CF:O + F""", ) entry( - index = 1275, + index = 1250, label = "CHF + OH <=> CHF:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + OH <=> CHF:O + H""", ) entry( - index = 1276, + index = 1251, label = "CF2 + OH <=> CF2:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + OH <=> CF2:O + H""", ) entry( - index = 1277, + index = 1252, label = "CHF + OH <=> HCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + OH <=> HCO + HF""", ) entry( - index = 1278, + index = 1253, label = "CF2 + OH <=> CF:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + OH <=> CF:O + HF""", ) entry( - index = 1279, + index = 1254, label = "CHF + HO2 <=> CHF:O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + HO2 <=> CHF:O + OH""", ) entry( - index = 1280, + index = 1255, label = "CF2 + HO2 <=> CF2:O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CF2:O + OH""", ) entry( - index = 1281, + index = 1256, label = "CHF + HO2 <=> CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + HO2 <=> CH2F + O2""", ) entry( - index = 1282, + index = 1257, label = "CF2 + HO2 <=> CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CHF2 + O2""", ) entry( - index = 1283, + index = 1258, label = "CHF + H2O <=> CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H2O <=> CH2O + HF""", ) entry( - index = 1284, + index = 1259, label = "CF2 + H2O <=> CHF:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + H2O <=> CHF:O + HF""", ) entry( - index = 1285, + index = 1260, label = "CF2 <=> CF + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 <=> CF + F""", ) entry( - index = 1286, + index = 1261, label = "CF2 + H <=> CF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + H <=> CF + HF""", ) entry( - index = 1287, + index = 1262, label = "CH2O + CHF <=> HCO + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CHF <=> HCO + CH2F""", ) entry( - index = 1288, + index = 1263, label = "CH2O + CHF <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CHF <=> CH2CO + HF""", ) entry( - index = 1289, + index = 1264, label = "CH2O + CF2 <=> HCO + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CF2 <=> HCO + CHF2""", ) entry( - index = 1290, + index = 1265, label = "CH2O + CF2 <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CF2 <=> CHFCO + HF""", ) entry( - index = 1291, + index = 1266, label = "HCO + CHF <=> CO + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CHF <=> CO + CH2F""", ) entry( - index = 1292, + index = 1267, label = "HCO + CF2 <=> CO + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CF2 <=> CO + CHF2""", ) entry( - index = 1293, + index = 1268, label = "CF + O2 <=> CF:O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + O2 <=> CF:O + O""", ) entry( - index = 1294, + index = 1269, label = "CF + H2O <=> CHF:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + H2O <=> CHF:O + H""", ) entry( - index = 1295, + index = 1270, label = "CF + H <=> C + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + H <=> C + HF""", ) entry( - index = 1296, + index = 1271, label = "CF + O <=> CO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + O <=> CO + F""", ) entry( - index = 1297, + index = 1272, label = "CF + OH <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + OH <=> CO + HF""", ) entry( - index = 1298, + index = 1273, label = "CF + HO2 => CF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + HO2 => CF:O + OH""", ) entry( - index = 1299, + index = 1274, label = "CF + CH3 => CH2:CF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CH3 => CH2:CF + H""", ) entry( - index = 1300, + index = 1275, label = "CF + C2H3 => C2HF + CH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + C2H3 => C2HF + CH2""", ) entry( - index = 1301, + index = 1276, label = "CF + CH2 => C2HF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CH2 => C2HF + H""", ) entry( - index = 1302, + index = 1277, label = "CF + CH2(S) => C2HF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CH2(S) => C2HF + H""", ) entry( - index = 1303, + index = 1278, label = "CF + CH4 => CH2:CHF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CH4 => CH2:CHF + H""", ) entry( - index = 1304, + index = 1279, label = "CF + C2H4 => C2H2 + CH2F", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + C2H4 => C2H2 + CH2F""", ) entry( - index = 1305, + index = 1280, label = "CF + CH2O => CHF + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CH2O => CHF + HCO""", ) entry( - index = 1306, + index = 1281, label = "CF + HCO => CHF + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + HCO => CHF + CO""", ) entry( - index = 1307, + index = 1282, label = "CHF:O <=> CO + HF", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O <=> CO + HF""", ) entry( - index = 1308, + index = 1283, label = "CF:O + F <=> CF2:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + F <=> CF2:O""", ) entry( - index = 1309, + index = 1284, label = "CHF:O + H <=> CF:O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + H <=> CF:O + H2""", ) entry( - index = 1310, + index = 1285, label = "CF2:O + H <=> CF:O + HF", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:O + H <=> CF:O + HF""", ) entry( - index = 1311, + index = 1286, label = "CF2:O + H2O => CO2 + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:O + H2O => CO2 + HF + HF""", ) entry( - index = 1312, + index = 1287, label = "CHF:O + O <=> CF:O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + O <=> CF:O + OH""", ) entry( - index = 1313, + index = 1288, label = "CHF:O + OH <=> CF:O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.72e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.72e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + OH <=> CF:O + H2O""", ) entry( - index = 1314, + index = 1289, label = "CF2:O + OH => CO2 + F + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:O + OH => CO2 + F + HF""", ) entry( - index = 1315, + index = 1290, label = "CF:O + H2O2 <=> CHF:O + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + H2O2 <=> CHF:O + HO2""", ) entry( - index = 1316, + index = 1291, label = "CHF:O + CH3 <=> CF:O + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + CH3 <=> CF:O + CH4""", ) entry( - index = 1317, + index = 1292, label = "CHF:O + CH2F <=> CF:O + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + CH2F <=> CF:O + CH3F""", ) entry( - index = 1318, + index = 1293, label = "CHF:O + CHF2 <=> CF:O + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + CHF2 <=> CF:O + CH2F2""", ) entry( - index = 1319, + index = 1294, label = "CHF:O + CF3 <=> CF:O + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + CF3 <=> CF:O + CHF3""", ) entry( - index = 1320, + index = 1295, label = "CHF:O + C2H3 <=> CF:O + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + C2H3 <=> CF:O + C2H4""", ) entry( - index = 1321, + index = 1296, label = "CF:O + O <=> CO2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + O <=> CO2 + F""", ) entry( - index = 1322, + index = 1297, label = "CF:O + OH <=> CO2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + OH <=> CO2 + HF""", ) entry( - index = 1323, + index = 1298, label = "CF:O + HO2 => CO2 + F + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + HO2 => CO2 + F + OH""", ) entry( - index = 1324, + index = 1299, label = "CF:O + CH3 <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CH3 <=> CH2CO + HF""", ) entry( - index = 1325, + index = 1300, label = "CF:O + CH2F <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CH2F <=> CHFCO + HF""", ) entry( - index = 1326, + index = 1301, label = "CF:O + CF:O <=> CO + CF2:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CF:O <=> CO + CF2:O""", ) entry( - index = 1327, + index = 1302, label = "CH3-CH2F <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F <=> C2H4 + HF""", ) entry( - index = 1328, + index = 1303, label = "CH3-CHF2 <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 <=> CH2:CHF + HF""", ) entry( - index = 1329, + index = 1304, label = "CH3-CF3 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 <=> CH2:CF2 + HF""", ) entry( - index = 1330, + index = 1305, label = "CH2F-CH2F <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F <=> CH2:CHF + HF""", ) entry( - index = 1331, + index = 1306, label = "CH2F-CHF2 <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CHF:CHF[Z] + HF""", ) entry( - index = 1332, + index = 1307, label = "CH2F-CHF2 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CH2:CF2 + HF""", ) entry( - index = 1333, + index = 1308, label = "CH2F-CF3 <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 <=> CHF:CF2 + HF""", ) entry( - index = 1334, + index = 1309, label = "CHF2-CHF2 <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 <=> CHF:CF2 + HF""", ) entry( - index = 1335, + index = 1310, label = "CHF2-CF3 <=> C2F4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 <=> C2F4 + HF""", ) entry( - index = 1336, + index = 1311, label = "CH2F-CH2 + H <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.44e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(1730,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.44e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(1730,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> C2H4 + HF""", ) entry( - index = 1337, + index = 1312, label = "CH3-CHF + H <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + H <=> C2H4 + HF""", ) entry( - index = 1338, + index = 1313, label = "CH2F-CHF + H <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.06e+23,'cm^3/(mol*s)'), n=-3.23, Ea=(2280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.06e+23,'cm^3/(mol*s)'), n=-3.23, Ea=(2280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2:CHF + HF""", ) entry( - index = 1339, + index = 1314, label = "CHF2-CH2 + H <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH2:CHF + HF""", ) entry( - index = 1340, + index = 1315, label = "CH3-CF2 + H <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH2:CHF + HF""", ) entry( - index = 1341, + index = 1316, label = "CHF2-CHF + H <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.86e+20,'cm^3/(mol*s)'), n=-2.29, Ea=(1750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.86e+20,'cm^3/(mol*s)'), n=-2.29, Ea=(1750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CHF:CHF[Z] + HF""", ) entry( - index = 1342, + index = 1317, label = "CHF2-CHF + H <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2:CF2 + HF""", ) entry( - index = 1343, + index = 1318, label = "CH2F-CF2 + H <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF:CHF[Z] + HF""", ) entry( - index = 1344, + index = 1319, label = "CH2F-CF2 + H <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2:CF2 + HF""", ) entry( - index = 1345, + index = 1320, label = "CF3-CH2 + H <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH2:CF2 + HF""", ) entry( - index = 1346, + index = 1321, label = "CF3-CHF + H <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CHF:CF2 + HF""", ) entry( - index = 1347, + index = 1322, label = "CHF2-CF2 + H <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF:CF2 + HF""", ) entry( - index = 1348, + index = 1323, label = "CF3-CF2 + H <=> C2F4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> C2F4 + HF""", ) entry( - index = 1349, + index = 1324, label = "CH2F-CH2 + H <=> CH3 + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3 + CH2F""", ) entry( - index = 1350, + index = 1325, label = "CH3-CHF + H <=> CH3 + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3 + CH2F""", ) entry( - index = 1351, + index = 1326, label = "CH2F-CHF + H <=> CH2F + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F + CH2F""", ) entry( - index = 1352, + index = 1327, label = "CHF2-CH2 + H <=> CH3 + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", ) entry( - index = 1353, + index = 1328, label = "CH3-CF2 + H <=> CH3 + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", ) entry( - index = 1354, + index = 1329, label = "CHF2-CHF + H <=> CH2F + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F + CHF2""", ) entry( - index = 1355, + index = 1330, label = "CH2F-CF2 + H <=> CH2F + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F + CHF2""", ) entry( - index = 1356, + index = 1331, label = "CF3-CH2 + H <=> CH3 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3 + CF3""", ) entry( - index = 1357, + index = 1332, label = "CF3-CHF + H <=> CF3 + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", ) entry( - index = 1358, + index = 1333, label = "CHF2-CF2 + H <=> CHF2 + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2 + CHF2""", ) entry( - index = 1359, + index = 1334, label = "CF3-CF2 + H <=> CHF2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2 + CF3""", ) entry( - index = 1360, + index = 1335, label = "CH2F-CH2 + H <=> CH3-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CH2F""", ) entry( - index = 1361, + index = 1336, label = "CH3-CHF + H <=> CH3-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3-CH2F""", ) entry( - index = 1362, + index = 1337, label = "CH2F-CHF + H <=> CH2F-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F-CH2F""", ) entry( - index = 1363, + index = 1338, label = "CHF2-CH2 + H <=> CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CHF2""", ) entry( - index = 1364, + index = 1339, label = "CH3-CF2 + H <=> CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3-CHF2""", ) entry( - index = 1365, + index = 1340, label = "CHF2-CHF + H <=> CH2F-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F-CHF2""", ) entry( - index = 1366, + index = 1341, label = "CH2F-CF2 + H <=> CH2F-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F-CHF2""", ) entry( - index = 1367, + index = 1342, label = "CF3-CH2 + H <=> CH3-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3-CF3""", ) entry( - index = 1368, + index = 1343, label = "CHF2-CF2 + H <=> CHF2-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2-CHF2""", ) entry( - index = 1369, + index = 1344, label = "CF3-CF2 + H <=> CHF2-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2-CF3""", ) entry( - index = 1370, + index = 1345, label = "CH3 + CH2F <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2F <=> C2H4 + HF""", ) entry( - index = 1371, + index = 1346, label = "CH2F + CH2F <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2:CHF + HF""", ) entry( - index = 1372, + index = 1347, label = "CH3 + CHF2 <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH2:CHF + HF""", ) entry( - index = 1373, + index = 1348, label = "CH2F + CHF2 <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CHF:CHF[Z] + HF""", ) entry( - index = 1374, + index = 1349, label = "CH2F + CHF2 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2:CF2 + HF""", ) entry( - index = 1375, + index = 1350, label = "CH3 + CF3 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH2:CF2 + HF""", ) entry( - index = 1376, + index = 1351, label = "CHF2 + CHF2 <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF:CF2 + HF""", ) entry( - index = 1377, + index = 1352, label = "CHF2 + CF3 <=> C2F4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> C2F4 + HF""", ) entry( - index = 1378, + index = 1353, label = "CH3 + CH2F <=> CH3-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH3-CH2F""", ) entry( - index = 1379, + index = 1354, label = "CH2F + CH2F <=> CH2F-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2F-CH2F""", ) entry( - index = 1380, + index = 1355, label = "CH3 + CHF2 <=> CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH3-CHF2""", ) entry( - index = 1381, + index = 1356, label = "CH2F + CHF2 <=> CH2F-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2F-CHF2""", ) entry( - index = 1382, + index = 1357, label = "CH3 + CF3 <=> CH3-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH3-CF3""", ) entry( - index = 1383, + index = 1358, label = "CHF2 + CHF2 <=> CHF2-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF2-CHF2""", ) entry( - index = 1384, + index = 1359, label = "CHF2 + CF3 <=> CHF2-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CHF2-CF3""", ) entry( - index = 1385, + index = 1360, label = "CF3 + CF3 <=> CF3-CF3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", ) entry( - index = 1386, + index = 1361, label = "CH2F-CH2 + H <=> CH3-CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CHF + H""", ) entry( - index = 1387, + index = 1362, label = "CHF2-CH2 + H <=> CH3-CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", ) entry( - index = 1388, + index = 1363, label = "CH2F-CF2 + H <=> CHF2-CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF2-CHF + H""", ) entry( - index = 1389, + index = 1364, label = "CF3-CF3 + H <=> CF3-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF3 + H <=> CF3-CF2 + HF""", ) entry( - index = 1390, + index = 1365, label = "CH3F + CH2(S) <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CH2(S) <=> C2H4 + HF""", ) entry( - index = 1391, + index = 1366, label = "CH2F2 + CH2(S) <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CH2(S) <=> CH2:CHF + HF""", ) entry( - index = 1392, + index = 1367, label = "CHF3 + CH2(S) <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + CH2(S) <=> CH2:CF2 + HF""", ) entry( - index = 1393, + index = 1368, label = "CF4 + CH2(S) <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + CH2(S) <=> CHF:CF2 + HF""", ) entry( - index = 1394, + index = 1369, label = "CH4 + CHF <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CHF <=> C2H4 + HF""", ) entry( - index = 1395, + index = 1370, label = "CH3F + CHF <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CHF <=> CH2:CHF + HF""", ) entry( - index = 1396, + index = 1371, label = "CH2F2 + CHF <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CH2:CF2 + HF""", ) entry( - index = 1397, + index = 1372, label = "CH2F2 + CHF <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CHF:CHF[Z] + HF""", ) entry( - index = 1398, + index = 1373, label = "CHF3 + CHF <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + CHF <=> CHF:CF2 + HF""", ) entry( - index = 1399, + index = 1374, label = "CF4 + CHF <=> C2F4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + CHF <=> C2F4 + HF""", ) entry( - index = 1400, + index = 1375, label = "CH4 + CF2 <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CF2 <=> CH2:CHF + HF""", ) entry( - index = 1401, + index = 1376, label = "CH3F + CF2 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CH2:CF2 + HF""", ) entry( - index = 1402, + index = 1377, label = "CH3F + CF2 <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CHF:CHF[Z] + HF""", ) entry( - index = 1403, + index = 1378, label = "CH2F2 + CF2 <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CF2 <=> CHF:CF2 + HF""", ) entry( - index = 1404, + index = 1379, label = "CHF3 + CF2 <=> C2F4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + CF2 <=> C2F4 + HF""", ) entry( - index = 1405, + index = 1380, label = "CF4 + CF2 => CF3-CF3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + CF2 => CF3-CF3""", ) entry( - index = 1406, + index = 1381, label = "CH3 + CH2F <=> CH4 + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH4 + CHF""", ) entry( - index = 1407, + index = 1382, label = "CH2F + CH2F <=> CH3F + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH3F + CHF""", ) entry( - index = 1408, + index = 1383, label = "CHF2 + CH2F <=> CH2F2 + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CH2F <=> CH2F2 + CHF""", ) entry( - index = 1409, + index = 1384, label = "CF3 + CH2F <=> CHF3 + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CH2F <=> CHF3 + CHF""", ) entry( - index = 1410, + index = 1385, label = "CH3 + CHF2 <=> CH4 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH4 + CF2""", ) entry( - index = 1411, + index = 1386, label = "CH2F + CHF2 <=> CH3F + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH3F + CF2""", ) entry( - index = 1412, + index = 1387, label = "CHF2 + CHF2 <=> CH2F2 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CH2F2 + CF2""", ) entry( - index = 1413, + index = 1388, label = "CF3 + CHF2 <=> CHF3 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CHF2 <=> CHF3 + CF2""", ) entry( - index = 1414, + index = 1389, label = "CH3-CH2F + H <=> CH2F-CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH2F-CH2 + H2""", ) entry( - index = 1415, + index = 1390, label = "CH3-CH2F + O <=> CH2F-CH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH2F-CH2 + OH""", ) entry( - index = 1416, + index = 1391, label = "CH3-CH2F + OH <=> CH2F-CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH2F-CH2 + H2O""", ) entry( - index = 1417, + index = 1392, label = "CH3-CH2F + H <=> CH3-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH3-CHF + H2""", ) entry( - index = 1418, + index = 1393, label = "CH3-CH2F + O <=> CH3-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH3-CHF + OH""", ) entry( - index = 1419, + index = 1394, label = "CH3-CH2F + OH <=> CH3-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH3-CHF + H2O""", ) entry( - index = 1420, + index = 1395, label = "CH3-CHF2 + H <=> CHF2-CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CHF2-CH2 + H2""", ) entry( - index = 1421, + index = 1396, label = "CH3-CHF2 + O <=> CHF2-CH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CHF2-CH2 + OH""", ) entry( - index = 1422, + index = 1397, label = "CH3-CHF2 + OH <=> CHF2-CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CHF2-CH2 + H2O""", ) entry( - index = 1423, + index = 1398, label = "CH3-CHF2 + H <=> CH3-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CH3-CF2 + H2""", ) entry( - index = 1424, + index = 1399, label = "CH3-CHF2 + O <=> CH3-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CH3-CF2 + OH""", ) entry( - index = 1425, + index = 1400, label = "CH3-CHF2 + OH <=> CH3-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CH3-CF2 + H2O""", ) entry( - index = 1426, + index = 1401, label = "CH3-CF3 + H <=> CF3-CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + H <=> CF3-CH2 + H2""", ) entry( - index = 1427, + index = 1402, label = "CH3-CF3 + O <=> CF3-CH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + O <=> CF3-CH2 + OH""", ) entry( - index = 1428, + index = 1403, label = "CH3-CF3 + OH <=> CF3-CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + OH <=> CF3-CH2 + H2O""", ) entry( - index = 1429, + index = 1404, label = "CH2F-CH2F + H <=> CH2F-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + H <=> CH2F-CHF + H2""", ) entry( - index = 1430, + index = 1405, label = "CH2F-CH2F + O <=> CH2F-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + O <=> CH2F-CHF + OH""", ) entry( - index = 1431, + index = 1406, label = "CH2F-CH2F + OH <=> CH2F-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + OH <=> CH2F-CHF + H2O""", ) entry( - index = 1432, + index = 1407, label = "CH2F-CHF2 + H <=> CHF2-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CHF2-CHF + H2""", ) entry( - index = 1433, + index = 1408, label = "CH2F-CHF2 + O <=> CHF2-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CHF2-CHF + OH""", ) entry( - index = 1434, + index = 1409, label = "CH2F-CHF2 + OH <=> CHF2-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CHF2-CHF + H2O""", ) entry( - index = 1435, + index = 1410, label = "CH2F-CHF2 + H <=> CH2F-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CH2F-CF2 + H2""", ) entry( - index = 1436, + index = 1411, label = "CH2F-CHF2 + O <=> CH2F-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CH2F-CF2 + OH""", ) entry( - index = 1437, + index = 1412, label = "CH2F-CHF2 + OH <=> CH2F-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CH2F-CF2 + H2O""", ) entry( - index = 1438, + index = 1413, label = "CH2F-CF3 + H <=> CF3-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + H <=> CF3-CHF + H2""", ) entry( - index = 1439, + index = 1414, label = "CH2F-CF3 + O <=> CF3-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + O <=> CF3-CHF + OH""", ) entry( - index = 1440, + index = 1415, label = "CH2F-CF3 + OH <=> CF3-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + OH <=> CF3-CHF + H2O""", ) entry( - index = 1441, + index = 1416, label = "CHF2-CHF2 + H <=> CHF2-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + H <=> CHF2-CF2 + H2""", ) entry( - index = 1442, + index = 1417, label = "CHF2-CHF2 + O <=> CHF2-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + O <=> CHF2-CF2 + OH""", ) entry( - index = 1443, + index = 1418, label = "CHF2-CHF2 + OH <=> CHF2-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + OH <=> CHF2-CF2 + H2O""", ) entry( - index = 1444, + index = 1419, label = "CHF2-CF3 + H <=> CF3-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + H <=> CF3-CF2 + H2""", ) entry( - index = 1445, + index = 1420, label = "CHF2-CF3 + O <=> CF3-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + O <=> CF3-CF2 + OH""", ) entry( - index = 1446, + index = 1421, label = "CHF2-CF3 + OH <=> CF3-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + OH <=> CF3-CF2 + H2O""", ) entry( - index = 1447, + index = 1422, label = "CH3-CHF + H2O2 <=> CH3-CH2F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + H2O2 <=> CH3-CH2F + HO2""", ) entry( - index = 1448, + index = 1423, label = "CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2""", ) entry( - index = 1449, + index = 1424, label = "CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2""", ) entry( - index = 1450, + index = 1425, label = "CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2""", ) entry( - index = 1451, + index = 1426, label = "CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2""", ) entry( - index = 1452, + index = 1427, label = "CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2""", ) entry( - index = 1453, + index = 1428, label = "CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2""", ) entry( - index = 1454, + index = 1429, label = "CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2""", ) entry( - index = 1455, + index = 1430, label = "CF3-CH2 + H2O2 <=> CH3-CF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + H2O2 <=> CH3-CF3 + HO2""", ) entry( - index = 1456, + index = 1431, label = "CF3-CHF + H2O2 <=> CH2F-CF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + H2O2 <=> CH2F-CF3 + HO2""", ) entry( - index = 1457, + index = 1432, label = "CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2""", ) entry( - index = 1458, + index = 1433, label = "CH3-CH2F + CH3 <=> CH2F-CH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH2F-CH2 + CH4""", ) entry( - index = 1459, + index = 1434, label = "CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4""", ) entry( - index = 1460, + index = 1435, label = "CH3-CH2F + CH3 <=> CH3-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH3-CHF + CH4""", ) entry( - index = 1461, + index = 1436, label = "CH3-CH2F + C2H3 <=> CH3-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH3-CHF + C2H4""", ) entry( - index = 1462, + index = 1437, label = "CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4""", ) entry( - index = 1463, + index = 1438, label = "CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4""", ) entry( - index = 1464, + index = 1439, label = "CH3-CHF2 + CH3 <=> CH3-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CH3-CF2 + CH4""", ) entry( - index = 1465, + index = 1440, label = "CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4""", ) entry( - index = 1466, + index = 1441, label = "CH3-CF3 + CH3 <=> CF3-CH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + CH3 <=> CF3-CH2 + CH4""", ) entry( - index = 1467, + index = 1442, label = "CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4""", ) entry( - index = 1468, + index = 1443, label = "CH2F-CH2F + CH3 <=> CH2F-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + CH3 <=> CH2F-CHF + CH4""", ) entry( - index = 1469, + index = 1444, label = "CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4""", ) entry( - index = 1470, + index = 1445, label = "CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4""", ) entry( - index = 1471, + index = 1446, label = "CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4""", ) entry( - index = 1472, + index = 1447, label = "CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4""", ) entry( - index = 1473, + index = 1448, label = "CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4""", ) entry( - index = 1474, + index = 1449, label = "CH2F-CF3 + CH3 <=> CF3-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CH3 <=> CF3-CHF + CH4""", ) entry( - index = 1475, + index = 1450, label = "CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4""", ) entry( - index = 1476, + index = 1451, label = "CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4""", ) entry( - index = 1477, + index = 1452, label = "CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4""", ) entry( - index = 1478, + index = 1453, label = "CHF2-CF3 + CH3 <=> CF3-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3 <=> CF3-CF2 + CH4""", ) entry( - index = 1479, + index = 1454, label = "CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4""", ) entry( - index = 1480, + index = 1455, label = "CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6""", ) entry( - index = 1481, + index = 1456, label = "CHF2-CF3 + C2H5O <=> CF3-CF2 + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H5O <=> CF3-CF2 + C2H5OH""", ) entry( - index = 1482, + index = 1457, label = "CHF2-CF3 + SC2H4OH <=> CF3-CF2 + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + SC2H4OH <=> CF3-CF2 + C2H5OH""", ) entry( - index = 1483, + index = 1458, label = "CHF2-CF3 + PC2H4OH <=> CF3-CF2 + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + PC2H4OH <=> CF3-CF2 + C2H5OH""", ) entry( - index = 1484, + index = 1459, label = "CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F""", ) entry( - index = 1485, + index = 1460, label = "CH3-CH2F + CH2F <=> CH3-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH3-CHF + CH3F""", ) entry( - index = 1486, + index = 1461, label = "CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F""", ) entry( - index = 1487, + index = 1462, label = "CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F""", ) entry( - index = 1488, + index = 1463, label = "CH3-CF3 + CH2F <=> CF3-CH2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + CH2F <=> CF3-CH2 + CH3F""", ) entry( - index = 1489, + index = 1464, label = "CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F""", ) entry( - index = 1490, + index = 1465, label = "CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F""", ) entry( - index = 1491, + index = 1466, label = "CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F""", ) entry( - index = 1492, + index = 1467, label = "CH2F-CF3 + CH2F <=> CF3-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CH2F <=> CF3-CHF + CH3F""", ) entry( - index = 1493, + index = 1468, label = "CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F""", ) entry( - index = 1494, + index = 1469, label = "CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F""", ) entry( - index = 1495, + index = 1470, label = "CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2""", ) entry( - index = 1496, + index = 1471, label = "CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2""", ) entry( - index = 1497, + index = 1472, label = "CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2""", ) entry( - index = 1498, + index = 1473, label = "CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2""", ) entry( - index = 1499, + index = 1474, label = "CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2""", ) entry( - index = 1500, + index = 1475, label = "CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2""", ) entry( - index = 1501, + index = 1476, label = "CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2""", ) entry( - index = 1502, + index = 1477, label = "CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2""", ) entry( - index = 1503, + index = 1478, label = "CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2""", ) entry( - index = 1504, + index = 1479, label = "CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2""", ) entry( - index = 1505, + index = 1480, label = "CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2""", ) entry( - index = 1506, + index = 1481, label = "CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3""", ) entry( - index = 1507, + index = 1482, label = "CH3-CH2F + CF3 <=> CH3-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH3-CHF + CHF3""", ) entry( - index = 1508, + index = 1483, label = "CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3""", ) entry( - index = 1509, + index = 1484, label = "CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3""", ) entry( - index = 1510, + index = 1485, label = "CH3-CF3 + CF3 <=> CF3-CH2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + CF3 <=> CF3-CH2 + CHF3""", ) entry( - index = 1511, + index = 1486, label = "CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3""", ) entry( - index = 1512, + index = 1487, label = "CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3""", ) entry( - index = 1513, + index = 1488, label = "CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3""", ) entry( - index = 1514, + index = 1489, label = "CH2F-CF3 + CF3 <=> CF3-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CF3 <=> CF3-CHF + CHF3""", ) entry( - index = 1515, + index = 1490, label = "CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3""", ) entry( - index = 1516, + index = 1491, label = "CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3""", ) entry( - index = 1517, + index = 1492, label = "CH3-CHF + O2 <=> CH2:CHF + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + O2 <=> CH2:CHF + HO2""", ) entry( - index = 1518, + index = 1493, label = "CH3-CF2 + O2 <=> CH2:CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + O2 <=> CH2:CF2 + HO2""", ) entry( - index = 1519, + index = 1494, label = "CH2F-CH2 + O2 <=> CH2:CHF + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + O2 <=> CH2:CHF + HO2""", ) entry( - index = 1520, + index = 1495, label = "CH2F-CHF + O2 <=> CHF:CHF[Z] + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + O2 <=> CHF:CHF[Z] + HO2""", ) entry( - index = 1521, + index = 1496, label = "CH2F-CF2 + O2 <=> CHF:CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + O2 <=> CHF:CF2 + HO2""", ) entry( - index = 1522, + index = 1497, label = "CHF2-CH2 + O2 <=> CH2:CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + O2 <=> CH2:CF2 + HO2""", ) entry( - index = 1523, + index = 1498, label = "CHF2-CHF + O2 <=> CHF:CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + O2 <=> CHF:CF2 + HO2""", ) entry( - index = 1524, + index = 1499, label = "CHF2-CF2 + O2 <=> C2F4 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + O2 <=> C2F4 + HO2""", ) entry( - index = 1525, + index = 1500, label = "CF3-CH2 + O2 => CF3 + CH2O + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + O2 => CF3 + CH2O + O""", ) entry( - index = 1526, + index = 1501, label = "CF3-CHF + O2 => CF3 + CHF:O + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + O2 => CF3 + CHF:O + O""", ) entry( - index = 1527, + index = 1502, label = "CF3-CF2 + O2 => CF3 + CF2:O + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2:O + O""", ) entry( - index = 1528, + index = 1503, label = "CH2F-CH2 + O <=> CH2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2CO + HF + H""", ) entry( - index = 1529, + index = 1504, label = "CHF2-CH2 + O <=> CHFCO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CHFCO + HF + H""", ) entry( - index = 1530, + index = 1505, label = "CF3-CH2 + O <=> CF2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CF2CO + HF + H""", ) entry( - index = 1531, + index = 1506, label = "CH3-CHF + O <=> CH2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CH2CO + HF + H""", ) entry( - index = 1532, + index = 1507, label = "CH2F-CHF + O <=> CHFCO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHFCO + HF + H""", ) entry( - index = 1533, + index = 1508, label = "CHF2-CHF + O <=> CF2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CF2CO + HF + H""", ) entry( - index = 1534, + index = 1509, label = "CF3-CHF + O => CF3 + CF:O + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + O => CF3 + CF:O + H""", ) entry( - index = 1535, + index = 1510, label = "CH3-CF2 + O <=> CH2CO + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CH2CO + HF + F""", ) entry( - index = 1536, + index = 1511, label = "CH2F-CF2 + O <=> CHFCO + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CHFCO + HF + F""", ) entry( - index = 1537, + index = 1512, label = "CHF2-CF2 + O <=> CF2CO + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2CO + HF + F""", ) entry( - index = 1538, + index = 1513, label = "CF3-CF2 + O => CF3 + CF:O + F", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + O => CF3 + CF:O + F""", ) entry( - index = 1539, + index = 1514, label = "CH2F-CH2 + O <=> CH2O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2O + CH2F""", ) entry( - index = 1540, + index = 1515, label = "CHF2-CH2 + O <=> CH2O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", ) entry( - index = 1541, + index = 1516, label = "CF3-CH2 + O <=> CH2O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CH2O + CF3""", ) entry( - index = 1542, + index = 1517, label = "CH3-CHF + O <=> CHF:O + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CHF:O + CH3""", ) entry( - index = 1543, + index = 1518, label = "CH2F-CHF + O <=> CHF:O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHF:O + CH2F""", ) entry( - index = 1544, + index = 1519, label = "CHF2-CHF + O <=> CHF:O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CHF:O + CHF2""", ) entry( - index = 1545, + index = 1520, label = "CF3-CHF + O <=> CHF:O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + O <=> CHF:O + CF3""", ) entry( - index = 1546, + index = 1521, label = "CH3-CF2 + O <=> CF2:O + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CF2:O + CH3""", ) entry( - index = 1547, + index = 1522, label = "CH2F-CF2 + O <=> CF2:O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CF2:O + CH2F""", ) entry( - index = 1548, + index = 1523, label = "CHF2-CF2 + O <=> CF2:O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2:O + CHF2""", ) entry( - index = 1549, + index = 1524, label = "CF3-CF2 + O <=> CF2:O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + O <=> CF2:O + CF3""", ) entry( - index = 1550, + index = 1525, label = "CH2F-CH2 + OH => CH2CO + HF + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + OH => CH2CO + HF + H2""", ) entry( - index = 1551, + index = 1526, label = "CHF2-CH2 + OH => CHFCO + HF + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + OH => CHFCO + HF + H2""", ) entry( - index = 1552, + index = 1527, label = "CF3-CH2 + OH => CF2CO + HF + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + OH => CF2CO + HF + H2""", ) entry( - index = 1553, + index = 1528, label = "CH3-CHF + OH => CH2CO + H2 + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + OH => CH2CO + H2 + HF""", ) entry( - index = 1554, + index = 1529, label = "CH2F-CHF + OH => CH2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + OH => CH2CO + HF + HF""", ) entry( - index = 1555, + index = 1530, label = "CHF2-CHF + OH => CHFCO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + OH => CHFCO + HF + HF""", ) entry( - index = 1556, + index = 1531, label = "CF3-CHF + OH => CF2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + OH => CF2CO + HF + HF""", ) entry( - index = 1557, + index = 1532, label = "CH3-CF2 + OH => CH2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + OH => CH2CO + HF + HF""", ) entry( - index = 1558, + index = 1533, label = "CH2F-CF2 + OH => CHFCO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + OH => CHFCO + HF + HF""", ) entry( - index = 1559, + index = 1534, label = "CHF2-CF2 + OH => CF2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + OH => CF2CO + HF + HF""", ) entry( - index = 1560, + index = 1535, label = "CF3-CF2 + OH => CF3 + CF:O + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + OH => CF3 + CF:O + HF""", ) entry( - index = 1561, + index = 1536, label = "CH2F-CH2 + OH <=> CH2:CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + OH <=> CH2:CHF + H2O""", ) entry( - index = 1562, + index = 1537, label = "CHF2-CH2 + OH <=> CH2:CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + OH <=> CH2:CF2 + H2O""", ) entry( - index = 1563, + index = 1538, label = "CH3-CHF + OH <=> CH2:CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + OH <=> CH2:CHF + H2O""", ) entry( - index = 1564, + index = 1539, label = "CH2F-CHF + OH <=> CHF:CHF[Z] + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + OH <=> CHF:CHF[Z] + H2O""", ) entry( - index = 1565, + index = 1540, label = "CHF2-CHF + OH <=> CHF:CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + OH <=> CHF:CF2 + H2O""", ) entry( - index = 1566, + index = 1541, label = "CH3-CF2 + OH <=> CH2:CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + OH <=> CH2:CF2 + H2O""", ) entry( - index = 1567, + index = 1542, label = "CH2F-CF2 + OH <=> CHF:CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + OH <=> CHF:CF2 + H2O""", ) entry( - index = 1568, + index = 1543, label = "CHF2-CF2 + OH <=> C2F4 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + OH <=> C2F4 + H2O""", ) entry( - index = 1569, + index = 1544, label = "CH2F-CH2 + CH3 <=> CH2:CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + CH3 <=> CH2:CHF + CH4""", ) entry( - index = 1570, + index = 1545, label = "CHF2-CH2 + CH3 <=> CH2:CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + CH3 <=> CH2:CF2 + CH4""", ) entry( - index = 1571, + index = 1546, label = "CH3-CHF + CH3 <=> CH2:CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + CH3 <=> CH2:CHF + CH4""", ) entry( - index = 1572, + index = 1547, label = "CH2F-CHF + CH3 <=> CHF:CHF[Z] + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + CH3 <=> CHF:CHF[Z] + CH4""", ) entry( - index = 1573, + index = 1548, label = "CHF2-CHF + CH3 <=> CHF:CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + CH3 <=> CHF:CF2 + CH4""", ) entry( - index = 1574, + index = 1549, label = "CH3-CF2 + CH3 <=> CH2:CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + CH3 <=> CH2:CF2 + CH4""", ) entry( - index = 1575, + index = 1550, label = "CH2F-CF2 + CH3 <=> CHF:CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + CH3 <=> CHF:CF2 + CH4""", ) entry( - index = 1576, + index = 1551, label = "CHF2-CF2 + CH3 <=> C2F4 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + CH3 <=> C2F4 + CH4""", ) entry( - index = 1577, + index = 1552, label = "CH3-CHF + HO2 => CH3 + CHF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + HO2 => CH3 + CHF:O + OH""", ) entry( - index = 1578, + index = 1553, label = "CH3-CF2 + HO2 => CH3 + CF2:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 => CH3 + CF2:O + OH""", ) entry( - index = 1579, + index = 1554, label = "CH2F-CH2 + HO2 => CH2F + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 => CH2F + CH2O + OH""", ) entry( - index = 1580, + index = 1555, label = "CH2F-CHF + HO2 => CH2F + CHF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 => CH2F + CHF:O + OH""", ) entry( - index = 1581, + index = 1556, label = "CH2F-CF2 + HO2 => CH2F + CF2:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 => CH2F + CF2:O + OH""", ) entry( - index = 1582, + index = 1557, label = "CHF2-CH2 + HO2 => CHF2 + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 => CHF2 + CH2O + OH""", ) entry( - index = 1583, + index = 1558, label = "CHF2-CHF + HO2 => CHF2 + CHF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 => CHF2 + CHF:O + OH""", ) entry( - index = 1584, + index = 1559, label = "CHF2-CF2 + HO2 => CHF2 + CF2:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 => CHF2 + CF2:O + OH""", ) entry( - index = 1585, + index = 1560, label = "CF3-CH2 + HO2 => CF3 + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 => CF3 + CH2O + OH""", ) entry( - index = 1586, + index = 1561, label = "CF3-CHF + HO2 => CF3 + CHF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + HO2 => CF3 + CHF:O + OH""", ) entry( - index = 1587, + index = 1562, label = "CF3-CF2 + HO2 => CF3 + CF2:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 => CF3 + CF2:O + OH""", ) entry( - index = 1588, + index = 1563, label = "CH3-CHF + HO2 <=> CH2:CHF + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH2:CHF + H2O2""", ) entry( - index = 1589, + index = 1564, label = "CH3-CF2 + HO2 <=> CH2:CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH2:CF2 + H2O2""", ) entry( - index = 1590, + index = 1565, label = "CH2F-CH2 + HO2 <=> CH2:CHF + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 <=> CH2:CHF + H2O2""", ) entry( - index = 1591, + index = 1566, label = "CH2F-CHF + HO2 <=> CHF:CHF[Z] + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 <=> CHF:CHF[Z] + H2O2""", ) entry( - index = 1592, + index = 1567, label = "CH2F-CF2 + HO2 <=> CHF:CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CHF:CF2 + H2O2""", ) entry( - index = 1593, + index = 1568, label = "CHF2-CH2 + HO2 <=> CH2:CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 <=> CH2:CF2 + H2O2""", ) entry( - index = 1594, + index = 1569, label = "CHF2-CHF + HO2 <=> CHF:CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 <=> CHF:CF2 + H2O2""", ) entry( - index = 1595, + index = 1570, label = "CHF2-CF2 + HO2 <=> C2F4 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 <=> C2F4 + H2O2""", ) entry( - index = 1596, + index = 1571, label = "CH3-CHF + HO2 <=> CH3-CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH3-CH2F + O2""", ) entry( - index = 1597, + index = 1572, label = "CH3-CF2 + HO2 <=> CH3-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH3-CHF2 + O2""", ) entry( - index = 1598, + index = 1573, label = "CH2F-CH2 + HO2 <=> CH3-CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 <=> CH3-CH2F + O2""", ) entry( - index = 1599, + index = 1574, label = "CH2F-CHF + HO2 <=> CH2F-CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 <=> CH2F-CH2F + O2""", ) entry( - index = 1600, + index = 1575, label = "CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2""", ) entry( - index = 1601, + index = 1576, label = "CHF2-CH2 + HO2 <=> CH3-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 <=> CH3-CHF2 + O2""", ) entry( - index = 1602, + index = 1577, label = "CHF2-CHF + HO2 <=> CH2F-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 <=> CH2F-CHF2 + O2""", ) entry( - index = 1603, + index = 1578, label = "CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2""", ) entry( - index = 1604, + index = 1579, label = "CF3-CH2 + HO2 <=> CH3-CF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 <=> CH3-CF3 + O2""", ) entry( - index = 1605, + index = 1580, label = "CF3-CHF + HO2 <=> CH2F-CF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + HO2 <=> CH2F-CF3 + O2""", ) entry( - index = 1606, + index = 1581, label = "CF3-CF2 + HO2 <=> CHF2-CF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 <=> CHF2-CF3 + O2""", ) entry( - index = 1607, + index = 1582, label = "CH3-CHF + CH2O <=> CH3-CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + CH2O <=> CH3-CH2F + HCO""", ) entry( - index = 1608, + index = 1583, label = "CH3-CF2 + CH2O <=> CH3-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + CH2O <=> CH3-CHF2 + HCO""", ) entry( - index = 1609, + index = 1584, label = "CH2F-CH2 + CH2O <=> CH3-CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + CH2O <=> CH3-CH2F + HCO""", ) entry( - index = 1610, + index = 1585, label = "CH2F-CHF + CH2O <=> CH2F-CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + CH2O <=> CH2F-CH2F + HCO""", ) entry( - index = 1611, + index = 1586, label = "CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO""", ) entry( - index = 1612, + index = 1587, label = "CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO""", ) entry( - index = 1613, + index = 1588, label = "CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO""", ) entry( - index = 1614, + index = 1589, label = "CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO""", ) entry( - index = 1615, + index = 1590, label = "CF3-CH2 + CH2O <=> CH3-CF3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + CH2O <=> CH3-CF3 + HCO""", ) entry( - index = 1616, + index = 1591, label = "CF3-CHF + CH2O <=> CH2F-CF3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + CH2O <=> CH2F-CF3 + HCO""", ) entry( - index = 1617, + index = 1592, label = "CF3-CF2 + CH2O <=> CHF2-CF3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + CH2O <=> CHF2-CF3 + HCO""", ) entry( - index = 1618, + index = 1593, label = "CH2:CHF <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.2e+15,'cm^3/(mol*s)'), n=1, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.2e+15,'cm^3/(mol*s)'), n=1, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF <=> C2H2 + HF""", ) entry( - index = 1619, + index = 1594, label = "CH2:CF2 <=> C2HF + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 <=> C2HF + HF""", ) entry( - index = 1620, + index = 1595, label = "CHF:CHF[Z] <=> C2HF + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] <=> C2HF + HF""", ) entry( - index = 1621, + index = 1596, label = "CHF:CF2 <=> C2F2 + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 <=> C2F2 + HF""", ) entry( - index = 1622, + index = 1597, label = "CH2(S) + CHF <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + CHF <=> C2H2 + HF""", ) entry( - index = 1623, + index = 1598, label = "CH2(S) + CF2 <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + CF2 <=> C2HF + HF""", ) entry( - index = 1624, + index = 1599, label = "CHF + CHF <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CHF <=> C2HF + HF""", ) entry( - index = 1625, + index = 1600, label = "CHF + CF2 <=> C2F2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", ) entry( - index = 1626, + index = 1601, label = "CH2(S) + CHF <=> CH2:CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + CHF <=> CH2:CHF""", ) entry( - index = 1627, + index = 1602, label = "CH2(S) + CF2 <=> CH2:CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + CF2 <=> CH2:CF2""", ) entry( - index = 1628, + index = 1603, label = "CHF + CHF <=> CHF:CHF[Z]", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CHF[Z]""", ) entry( - index = 1629, + index = 1604, label = "CHF + CF2 <=> CHF:CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CF2 <=> CHF:CF2""", ) entry( - index = 1630, + index = 1605, label = "CH2(S) + CHF <=> CH2:CF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + CHF <=> CH2:CF + H""", ) entry( - index = 1631, + index = 1606, label = "CH2(S) + CHF <=> CHF:CH[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + CHF <=> CHF:CH[Z] + H""", ) entry( - index = 1632, + index = 1607, label = "CH2(S) + CF2 <=> CF2:CH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + CF2 <=> CF2:CH + H""", ) entry( - index = 1633, + index = 1608, label = "CHF + CHF <=> CHF:CF[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CF[Z] + H""", ) entry( - index = 1634, + index = 1609, label = "CHF + CF2 <=> CF2:CF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CF2 <=> CF2:CF + H""", ) entry( - index = 1635, + index = 1610, label = "CH2:CF + H <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + H <=> C2H2 + HF""", ) entry( - index = 1636, + index = 1611, label = "CHF:CH[Z] + H <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + H <=> C2H2 + HF""", ) entry( - index = 1637, + index = 1612, label = "CF2:CH + H <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CH + H <=> C2HF + HF""", ) entry( - index = 1638, + index = 1613, label = "CHF:CF[Z] + H <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + H <=> C2HF + HF""", ) entry( - index = 1639, + index = 1614, label = "CF2:CF + H <=> C2F2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + H <=> C2F2 + HF""", ) entry( - index = 1640, + index = 1615, label = "CH2:CF + H <=> CH2:CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + H <=> CH2:CHF""", ) entry( - index = 1641, + index = 1616, label = "CHF:CH[Z] + H <=> CH2:CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + H <=> CH2:CHF""", ) entry( - index = 1642, + index = 1617, label = "CF2:CH + H <=> CH2:CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CH + H <=> CH2:CF2""", ) entry( - index = 1643, + index = 1618, label = "CHF:CF[Z] + H <=> CHF:CHF[Z]", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + H <=> CHF:CHF[Z]""", ) entry( - index = 1644, + index = 1619, label = "CF2:CF + H <=> CHF:CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + H <=> CHF:CF2""", ) entry( - index = 1645, + index = 1620, label = "C2F4 <=> CF2 + CF2", degeneracy = 1.0, duplicate = True, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4 <=> CF2 + CF2""", ) entry( - index = 1646, + index = 1621, label = "CH2:CHF + H <=> CH2F-CH2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2F-CH2""", ) entry( - index = 1647, + index = 1622, label = "CH2:CHF + H <=> CH3-CHF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH3-CHF""", ) entry( - index = 1648, + index = 1623, label = "CH2:CF2 + H <=> CHF2-CH2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CHF2-CH2""", ) entry( - index = 1649, + index = 1624, label = "CH2:CF2 + H <=> CH3-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CH3-CF2""", ) entry( - index = 1650, + index = 1625, label = "CHF:CHF[Z] + H <=> CH2F-CHF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CH2F-CHF""", ) entry( - index = 1651, + index = 1626, label = "CHF:CF2 + H <=> CHF2-CHF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CHF2-CHF""", ) entry( - index = 1652, + index = 1627, label = "CHF:CF2 + H <=> CH2F-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CH2F-CF2""", ) entry( - index = 1653, + index = 1628, label = "C2F4 + H <=> CHF2-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4 + H <=> CHF2-CF2""", ) entry( - index = 1654, + index = 1629, label = "CH2:CHF + H <=> CHF:CH[Z] + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CHF:CH[Z] + H2""", ) entry( - index = 1655, + index = 1630, label = "CH2:CHF + H <=> CH2:CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2:CF + H2""", ) entry( - index = 1656, + index = 1631, label = "CH2:CF2 + H <=> CF2:CH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CF2:CH + H2""", ) entry( - index = 1657, + index = 1632, label = "CHF:CHF[Z] + H <=> CHF:CF[Z] + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CHF:CF[Z] + H2""", ) entry( - index = 1658, + index = 1633, label = "CHF:CF2 + H <=> CF2:CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CF2:CF + H2""", ) entry( - index = 1659, + index = 1634, label = "C2H4 + F <=> CH2:CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + F <=> CH2:CHF + H""", ) entry( - index = 1660, + index = 1635, label = "CH2:CHF + F <=> CH2:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CH2:CF2 + H""", ) entry( - index = 1661, + index = 1636, label = "CH2:CHF + F <=> CHF:CHF[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CHF:CHF[Z] + H""", ) entry( - index = 1662, + index = 1637, label = "CHF:CHF[Z] + F <=> CHF:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + F <=> CHF:CF2 + H""", ) entry( - index = 1663, + index = 1638, label = "CHF:CF2 + F <=> C2F4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + F <=> C2F4 + H""", ) entry( - index = 1664, + index = 1639, label = "CH2:CHF + O <=> CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH2F + HCO""", ) entry( - index = 1665, + index = 1640, label = "CHF:CHF[Z] + O <=> CH2F + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + O <=> CH2F + CF:O""", ) entry( - index = 1666, + index = 1641, label = "CH2:CF2 + O <=> CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + O <=> CHF2 + HCO""", ) entry( - index = 1667, + index = 1642, label = "CHF:CF2 + O <=> CHF2 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF2 + CF:O""", ) entry( - index = 1668, + index = 1643, label = "CHF:CF2 + O <=> CF2 + CHF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CF2 + CHF:O""", ) entry( - index = 1669, + index = 1644, label = "CHF:CF2 + O <=> CHF + CF2:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF + CF2:O""", ) entry( - index = 1670, + index = 1645, label = "C2F4 + O <=> CF2 + CF2:O", degeneracy = 1.0, duplicate = True, - allow_max_rate_violation=True, - kinetics = Arrhenius(A=(3.93e+11,'cm^3/(mol*s)'), n=1.48, Ea=(0,'cal/mol'), T0=(1,'K')), + allow_max_rate_violation = True, + kinetics = Arrhenius(A=(3.93e+11,'cm^3/(mol*s)'), n=1.48, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4 + O <=> CF2 + CF2:O""", ) entry( - index = 1671, + index = 1646, label = "CH2:CHF + O <=> CH3 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH3 + CF:O""", ) entry( - index = 1672, + index = 1647, label = "CH2:CHF + OH <=> CHF:CH[Z] + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + OH <=> CHF:CH[Z] + H2O""", ) entry( - index = 1673, + index = 1648, label = "CH2:CHF + OH <=> CH2:CF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + OH <=> CH2:CF + H2O""", ) entry( - index = 1674, + index = 1649, label = "CHF:CHF[Z] + OH <=> CHF:CF[Z] + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + OH <=> CHF:CF[Z] + H2O""", ) entry( - index = 1675, + index = 1650, label = "CH2:CF2 + OH <=> CF2:CH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + OH <=> CF2:CH + H2O""", ) entry( - index = 1676, + index = 1651, label = "CHF:CF2 + OH <=> CF2:CF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:CF + H2O""", ) entry( - index = 1677, + index = 1652, label = "CHF:CF2 + OH <=> CF2:O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:O + CH2F""", ) entry( - index = 1678, + index = 1653, label = "CHF:CF2 + OH <=> CHF:O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CHF:O + CHF2""", ) entry( - index = 1679, + index = 1654, label = "CH2:CF + O2 <=> CH2O + CF:O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + O2 <=> CH2O + CF:O""", ) entry( - index = 1680, + index = 1655, label = "CHF:CH[Z] + O2 <=> CHF:O + HCO", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + O2 <=> CHF:O + HCO""", ) entry( - index = 1681, + index = 1656, label = "CHF:CF[Z] + O2 <=> CHF:O + CF:O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + O2 <=> CHF:O + CF:O""", ) entry( - index = 1682, + index = 1657, label = "CF2:CH + O2 <=> CF2:O + HCO", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CH + O2 <=> CF2:O + HCO""", ) entry( - index = 1683, + index = 1658, label = "CF2:CF + O2 <=> CF2:O + CF:O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + O2 <=> CF2:O + CF:O""", ) entry( - index = 1684, + index = 1659, label = "CH2:CF + O <=> CH2CO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + O <=> CH2CO + F""", ) entry( - index = 1685, + index = 1660, label = "CHF:CH[Z] + O <=> CHFCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + O <=> CHFCO + H""", ) entry( - index = 1686, + index = 1661, label = "CHF:CF[Z] + O <=> CHFCO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + O <=> CHFCO + F""", ) entry( - index = 1687, + index = 1662, label = "CF2:CH + O <=> CF2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CH + O <=> CF2CO + H""", ) entry( - index = 1688, + index = 1663, label = "CF2:CF + O <=> CF2CO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + O <=> CF2CO + F""", ) entry( - index = 1689, + index = 1664, label = "CH2:CF + OH <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH2CO + HF""", ) entry( - index = 1690, + index = 1665, label = "CHF:CH[Z] + OH <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2CO + HF""", ) entry( - index = 1691, + index = 1666, label = "CHF:CF[Z] + OH <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CHFCO + HF""", ) entry( - index = 1692, + index = 1667, label = "CF2:CF + OH <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CF2CO + HF""", ) entry( - index = 1693, + index = 1668, label = "CH2:CF + OH <=> CH3 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH3 + CF:O""", ) entry( - index = 1694, + index = 1669, label = "CHF:CH[Z] + OH <=> CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2F + HCO""", ) entry( - index = 1695, + index = 1670, label = "CHF:CF[Z] + OH <=> CH2F + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CH2F + CF:O""", ) entry( - index = 1696, + index = 1671, label = "CF2:CF + OH <=> CHF2 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CHF2 + CF:O""", ) entry( - index = 1697, + index = 1672, label = "C2HF + H <=> CH2:CF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + H <=> CH2:CF""", ) entry( - index = 1698, + index = 1673, label = "C2HF + H <=> CHF:CH[Z]", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + H <=> CHF:CH[Z]""", ) entry( - index = 1699, + index = 1674, label = "C2F2 + H <=> CHF:CF[Z]", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F2 + H <=> CHF:CF[Z]""", ) entry( - index = 1700, + index = 1675, label = "C2HF + O <=> CFCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + O <=> CFCO + H""", ) entry( - index = 1701, + index = 1676, label = "C2F2 + O <=> CFCO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F2 + O <=> CFCO + F""", ) entry( - index = 1702, + index = 1677, label = "C2HF + OH <=> CHFCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + OH <=> CHFCO + H""", ) entry( - index = 1703, + index = 1678, label = "C2HF + OH <=> CH2F + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + OH <=> CH2F + CO""", ) entry( - index = 1704, + index = 1679, label = "C2HF + OH <=> HCCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + OH <=> HCCO + HF""", ) entry( - index = 1705, + index = 1680, label = "C2F2 + OH <=> CF2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F2 + OH <=> CF2CO + H""", ) entry( - index = 1706, + index = 1681, label = "C2F2 + OH <=> CFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F2 + OH <=> CFCO + HF""", ) entry( - index = 1707, + index = 1682, label = "CH2F + CH2 <=> CH2:CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2 <=> CH2:CHF + H""", ) entry( - index = 1708, + index = 1683, label = "CH2F + CH2 <=> C2H4 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2 <=> C2H4 + F""", ) entry( - index = 1709, + index = 1684, label = "CHF2 + CH2 <=> CH2:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CF2 + H""", ) entry( - index = 1710, + index = 1685, label = "CHF2 + CH2 <=> CH2:CHF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CHF + F""", ) entry( - index = 1711, + index = 1686, label = "CF3 + CH2 <=> CH2:CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CH2 <=> CH2:CF2 + F""", ) entry( - index = 1712, + index = 1687, label = "CH2F + CH2(S) <=> CH2:CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2(S) <=> CH2:CHF + H""", ) entry( - index = 1713, + index = 1688, label = "CH2F + CH2(S) <=> C2H4 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2(S) <=> C2H4 + F""", ) entry( - index = 1714, + index = 1689, label = "CHF2 + CH2(S) <=> CH2:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CH2(S) <=> CH2:CF2 + H""", ) entry( - index = 1715, + index = 1690, label = "CHF2 + CH2(S) <=> CH2:CHF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CH2(S) <=> CH2:CHF + F""", ) entry( - index = 1716, + index = 1691, label = "CF3 + CH2(S) <=> CH2:CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CH2(S) <=> CH2:CF2 + F""", ) entry( - index = 1717, + index = 1692, label = "CH3 + CHF <=> CH2:CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHF <=> CH2:CHF + H""", ) entry( - index = 1718, + index = 1693, label = "CH2F + CHF <=> CHF:CHF[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF <=> CHF:CHF[Z] + H""", ) entry( - index = 1719, + index = 1694, label = "CH2F + CHF <=> CH2:CHF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF <=> CH2:CHF + F""", ) entry( - index = 1720, + index = 1695, label = "CHF2 + CHF <=> CHF:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CF2 + H""", ) entry( - index = 1721, + index = 1696, label = "CHF2 + CHF <=> CHF:CHF[Z] + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CHF[Z] + F""", ) entry( - index = 1722, + index = 1697, label = "CF3 + CHF <=> CHF:CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CHF <=> CHF:CF2 + F""", ) entry( - index = 1723, + index = 1698, label = "CH3 + CF2 <=> CH2:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CF2 <=> CH2:CF2 + H""", ) entry( - index = 1724, + index = 1699, label = "CH2F + CF2 <=> CH2:CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CH2:CF2 + F""", ) entry( - index = 1725, + index = 1700, label = "CHF2 + CF2 <=> C2F4 + H", degeneracy = 1.0, duplicate = True, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> C2F4 + H""", ) entry( - index = 1726, + index = 1701, label = "CHF2 + CF2 <=> CHF:CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CHF:CF2 + F""", ) entry( - index = 1727, + index = 1702, label = "CHFCO + H <=> CH2F + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCO + H <=> CH2F + CO""", ) entry( - index = 1728, + index = 1703, label = "CHFCO + H <=> CFCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCO + H <=> CFCO + H2""", ) entry( - index = 1729, + index = 1704, label = "CHFCO + O <=> CHF:O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCO + O <=> CHF:O + CO""", ) entry( - index = 1730, + index = 1705, label = "CF2CO + O <=> CF2:O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CO + O <=> CF2:O + CO""", ) entry( - index = 1731, + index = 1706, label = "CHFCO + OH <=> CFCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCO + OH <=> CFCO + H2O""", ) entry( - index = 1732, + index = 1707, label = "CFCO + H <=> CHF + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCO + H <=> CHF + CO""", ) entry( - index = 1733, + index = 1708, label = "CFCO + O <=> CF:O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCO + O <=> CF:O + CO""", ) entry( - index = 1734, + index = 1709, label = "HCCO + F <=> CHF + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + F <=> CHF + CO""", ) entry( - index = 1735, + index = 1710, label = "CFCO + F <=> CF2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCO + F <=> CF2 + CO""", ) entry( - index = 1736, + index = 1711, label = "CH4 + F <=> CH3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0.5, Ea=(450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0.5, Ea=(450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + F <=> CH3 + HF""", ) entry( - index = 1737, + index = 1712, label = "CH3F + F <=> CH2F + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + F <=> CH2F + HF""", ) entry( - index = 1738, + index = 1713, label = "CH2F2 + F <=> CHF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(1850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(1850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + F <=> CHF2 + HF""", ) entry( - index = 1739, + index = 1714, label = "CHF3 + F <=> CF3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + F <=> CF3 + HF""", ) entry( - index = 1740, + index = 1715, label = "CH3OH + F <=> CH3O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + F <=> CH3O + HF""", ) entry( - index = 1741, + index = 1716, label = "CH3OH + F <=> CH2OH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + F <=> CH2OH + HF""", ) entry( - index = 1742, + index = 1717, label = "CH2O + F <=> HCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + F <=> HCO + HF""", ) entry( - index = 1743, + index = 1718, label = "CHF:O + F <=> CF:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + F <=> CF:O + HF""", ) entry( - index = 1744, + index = 1719, label = "CH3O + F <=> CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + F <=> CH2O + HF""", ) entry( - index = 1745, + index = 1720, label = "HCO + F <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + F <=> CO + HF""", ) entry( - index = 1746, + index = 1721, label = "C2H6 + F <=> C2H5 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + F <=> C2H5 + HF""", ) entry( - index = 1747, + index = 1722, label = "CH3-CH2F + F <=> CH2F-CH2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH2F-CH2 + HF""", ) entry( - index = 1748, + index = 1723, label = "CH3-CHF2 + F <=> CHF2-CH2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CHF2-CH2 + HF""", ) entry( - index = 1749, + index = 1724, label = "CH3-CF3 + F <=> CF3-CH2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + F <=> CF3-CH2 + HF""", ) entry( - index = 1750, + index = 1725, label = "CH3-CH2F + F <=> CH3-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH3-CHF + HF""", ) entry( - index = 1751, + index = 1726, label = "CH2F-CH2F + F <=> CH2F-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + F <=> CH2F-CHF + HF""", ) entry( - index = 1752, + index = 1727, label = "CH2F-CHF2 + F <=> CHF2-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CHF2-CHF + HF""", ) entry( - index = 1753, + index = 1728, label = "CH2F-CF3 + F <=> CF3-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + F <=> CF3-CHF + HF""", ) entry( - index = 1754, + index = 1729, label = "CH3-CHF2 + F <=> CH3-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CH3-CF2 + HF""", ) entry( - index = 1755, + index = 1730, label = "CH2F-CHF2 + F <=> CH2F-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CH2F-CF2 + HF""", ) entry( - index = 1756, + index = 1731, label = "CHF2-CHF2 + F <=> CHF2-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + F <=> CHF2-CF2 + HF""", ) entry( - index = 1757, + index = 1732, label = "CHF2-CF3 + F <=> CF3-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + F <=> CF3-CF2 + HF""", ) entry( - index = 1758, + index = 1733, label = "C2H4 + F <=> C2H3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + F <=> C2H3 + HF""", ) entry( - index = 1759, + index = 1734, label = "C2F4 + F <=> CF3 + CF2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.89e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.89e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4 + F <=> CF3 + CF2""", ) entry( - index = 1760, + index = 1735, label = "C2H3 + F <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + F <=> C2H2 + HF""", ) entry( - index = 1761, + index = 1736, label = "CHF:CF[Z] + F <=> CHF + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + F <=> CHF + CF2""", ) entry( - index = 1762, + index = 1737, label = "CF2:CF + F <=> CF2 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + F <=> CF2 + CF2""", ) entry( - index = 1763, + index = 1738, label = "CF3CO <=> CF3 + CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CF3CO <=> CF3 + CO""", ) entry( - index = 1764, + index = 1739, label = "CF3CHO + H <=> CF3CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + H <=> CF3CO + H2""", ) entry( - index = 1765, + index = 1740, label = "CF3CHO + OH <=> CF3CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + OH <=> CF3CO + H2O""", ) entry( - index = 1766, + index = 1741, label = "CF3CHO + O <=> CF3CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + O <=> CF3CO + OH""", ) entry( - index = 1767, + index = 1742, label = "CF3CHO + CH3 <=> CF3CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + CH3 <=> CF3CO + CH4""", ) entry( - index = 1768, + index = 1743, label = "CF3CHO + CF3 <=> CHF3 + CF3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + CF3 <=> CHF3 + CF3CO""", ) entry( - index = 1769, + index = 1744, label = "CF3CHO <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO <=> CF2CO + HF""", ) entry( - index = 1770, + index = 1745, label = "CF3CHO + F <=> CF3CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + F <=> CF3CO + HF""", ) entry( - index = 1771, + index = 1746, label = "CF3CHO <=> CF3 + HCO", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO <=> CF3 + HCO""", ) entry( - index = 1772, + index = 1747, label = "CF3COF + H <=> CF3CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COF + H <=> CF3CO + HF""", ) entry( - index = 1773, + index = 1748, label = "CF3COF <=> CF3 + CF:O", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COF <=> CF3 + CF:O""", ) entry( - index = 1774, + index = 1749, label = "CF3COF + CF3 <=> CF3CO + CF4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COF + CF3 <=> CF3CO + CF4""", ) entry( - index = 1775, + index = 1750, label = "CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3""", ) entry( - index = 1776, + index = 1751, label = "CF3-CF3 + CF3 <=> CF4 + CF3-CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF3 + CF3 <=> CF4 + CF3-CF2""", ) entry( - index = 1777, + index = 1752, label = "CF3CO + F <=> CF3 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CO + F <=> CF3 + CF:O""", ) entry( - index = 1778, + index = 1753, label = "CF3CO + F <=> CF4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CO + F <=> CF4 + CO""", ) entry( - index = 1779, + index = 1754, label = "CF3 <=> CF2 + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 <=> CF2 + F""", ) entry( - index = 1780, + index = 1755, label = "CF3-CF2 <=> CF2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", ) entry( - index = 1781, + index = 1756, label = "CF4 + CH3 <=> CH3F + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(96400,'cm^3/(mol*s)'), n=2.41, Ea=(26130,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(96400,'cm^3/(mol*s)'), n=2.41, Ea=(26130,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + CH3 <=> CH3F + CF3""", ) entry( - index = 1782, + index = 1757, label = "CF3-CF2 + F <=> CF3 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", ) entry( - index = 1783, + index = 1758, label = "CF3O + CO <=> CO2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", ) entry( - index = 1784, + index = 1759, label = "CF:O + CF2 <=> CF3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CF2 <=> CF3 + CO""", ) entry( - index = 1785, + index = 1760, label = "CF + CF <=> C2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CF <=> C2F2""", ) entry( - index = 1786, + index = 1761, label = "C2F4 + F <=> CF3-CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4 + F <=> CF3-CF2""", ) entry( - index = 1787, + index = 1762, label = "F + F <=> F2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F + F <=> F2""", ) entry( - index = 1788, + index = 1763, label = "F2 + H <=> F + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F2 + H <=> F + HF""", ) entry( - index = 1789, + index = 1764, label = "F2 + CF3 <=> CF4 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F2 + CF3 <=> CF4 + F""", ) entry( - index = 1790, + index = 1765, label = "CH3 + F2 <=> CH3F + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + F2 <=> CH3F + F""", ) entry( - index = 1791, + index = 1766, label = "CF2 + F2 <=> CF3 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + F2 <=> CF3 + F""", ) entry( - index = 1792, + index = 1767, label = "CF:O + F2 <=> CF2:O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + F2 <=> CF2:O + F""", ) entry( - index = 1793, + index = 1768, label = "H2 + F2 <=> HF + F + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + F2 <=> HF + F + H""", ) entry( - index = 1794, + index = 1769, label = "F2 + CO <=> CF:O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F2 + CO <=> CF:O + F""", ) entry( - index = 1795, + index = 1770, label = "C + F2 <=> CF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C + F2 <=> CF + F""", ) entry( - index = 1796, + index = 1771, label = "CF + F2 <=> CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + F2 <=> CF2 + F""", ) entry( - index = 1797, + index = 1772, label = "C2H4 + F2 <=> CH2F-CH2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + F2 <=> CH2F-CH2 + F""", ) entry( - index = 1798, + index = 1773, label = "CH4 + F2 <=> CH3 + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + F2 <=> CH3 + HF + F""", ) entry( - index = 1799, + index = 1774, label = "OH + F2 <=> HF + F + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + F2 <=> HF + F + O""", ) entry( - index = 1800, + index = 1775, label = "H + BR2 <=> HBR + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.28e+11,'cm^3/(mol*s)'), n=1, Ea=(440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.28e+11,'cm^3/(mol*s)'), n=1, Ea=(440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + BR2 <=> HBR + BR""", ) entry( - index = 1801, + index = 1776, label = "BR + BR <=> BR2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.92e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1700,'cal/mol'), T0=(1,'K')), efficiencies={'BrBr': 14.0, 'C': 1.5, 'FC(F)(F)Br': 3.0, 'O': 5.4, 'O=C=O': 2.3, '[C-]#[O+]': 1.15, '[O][O]': 1.15}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.92e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1700,'cal/mol'), T0=(1,'K')), efficiencies={'BrBr': 14.0, 'C': 1.5, 'FC(F)(F)Br': 3.0, 'O': 5.4, 'O=C=O': 2.3, '[C-]#[O+]': 1.15, '[O][O]': 1.15}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + BR <=> BR2""", ) entry( - index = 1802, + index = 1777, label = "H + BR <=> HBR", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + BR <=> HBR""", ) entry( - index = 1803, + index = 1778, label = "H + CH3BR <=> HBR + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.11e+13,'cm^3/(mol*s)'), n=0, Ea=(5840,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.11e+13,'cm^3/(mol*s)'), n=0, Ea=(5840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3BR <=> HBR + CH3""", ) entry( - index = 1804, + index = 1779, label = "BR2 + CH3 <=> BR + CH3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(-390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(-390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR2 + CH3 <=> BR + CH3BR""", ) entry( - index = 1805, + index = 1780, label = "C2H3BR + H <=> C2H3 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(11950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(11950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR + H <=> C2H3 + HBR""", ) entry( - index = 1806, + index = 1781, label = "BR2 + C2H3 <=> BR + C2H3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-572,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-572,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR2 + C2H3 <=> BR + C2H3BR""", ) entry( - index = 1807, + index = 1782, label = "H + C2H5BR <=> HBR + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H5BR <=> HBR + C2H5""", ) entry( - index = 1808, + index = 1783, label = "BR2 + C2H5 <=> BR + C2H5BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.57e+13,'cm^3/(mol*s)'), n=0, Ea=(-820,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.57e+13,'cm^3/(mol*s)'), n=0, Ea=(-820,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR2 + C2H5 <=> BR + C2H5BR""", ) entry( - index = 1809, + index = 1784, label = "HBR + CH3 <=> BR + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.39e+12,'cm^3/(mol*s)'), n=0, Ea=(-143,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.39e+12,'cm^3/(mol*s)'), n=0, Ea=(-143,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + CH3 <=> BR + CH4""", ) entry( - index = 1810, + index = 1785, label = "HBR + C2H5 <=> BR + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.49, Ea=(-2810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.49, Ea=(-2810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + C2H5 <=> BR + C2H6""", ) entry( - index = 1811, + index = 1786, label = "HBR + CH2OH <=> BR + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-785,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-785,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + CH2OH <=> BR + CH3OH""", ) entry( - index = 1812, + index = 1787, label = "H + CF3BR <=> CF3 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=2.01, Ea=(3280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=2.01, Ea=(3280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CF3BR <=> CF3 + HBR""", ) entry( - index = 1813, + index = 1788, label = "BR2 + CF3 <=> BR + CF3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR2 + CF3 <=> BR + CF3BR""", ) entry( - index = 1814, + index = 1789, label = "CH3 + CF3BR <=> CH3BR + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(277000,'cm^3/(mol*s)'), n=2.05, Ea=(7930,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(277000,'cm^3/(mol*s)'), n=2.05, Ea=(7930,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CF3BR <=> CH3BR + CF3""", ) entry( - index = 1815, + index = 1790, label = "CF3BR <=> CF3 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(62800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(62800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3BR <=> CF3 + BR""", ) entry( - index = 1816, + index = 1791, label = "CF3 + HBR <=> CHF3 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(2560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(2560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + HBR <=> CHF3 + BR""", ) entry( - index = 1817, + index = 1792, label = "BR + HO2 <=> HBR + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.69e+09,'cm^3/(mol*s)'), n=1, Ea=(468,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.69e+09,'cm^3/(mol*s)'), n=1, Ea=(468,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + HO2 <=> HBR + O2""", ) entry( - index = 1818, + index = 1793, label = "HBR + OH <=> BR + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(-310,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(-310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + OH <=> BR + H2O""", ) entry( - index = 1819, + index = 1794, label = "HBR + O <=> BR + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(3060,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(3060,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + O <=> BR + OH""", ) entry( - index = 1820, + index = 1795, label = "HBR + HO2 <=> BR + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(420,'cm^3/(mol*s)'), n=2.93, Ea=(7677,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(420,'cm^3/(mol*s)'), n=2.93, Ea=(7677,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + HO2 <=> BR + H2O2""", ) entry( - index = 1821, + index = 1796, label = "BR + CH2O <=> HBR + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CH2O <=> HBR + HCO""", ) entry( - index = 1822, + index = 1797, label = "CH3 + BR <=> CH2 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(22968,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(22968,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + BR <=> CH2 + HBR""", ) entry( - index = 1823, + index = 1798, label = "CH3BR <=> CH3 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+13,'s^-1'), n=0, Ea=(71700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+13,'s^-1'), n=0, Ea=(71700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3BR <=> CH3 + BR""", ) entry( - index = 1824, + index = 1799, label = "O + BR2 <=> BRO + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(-80,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(-80,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + BR2 <=> BRO + BR""", ) entry( - index = 1825, + index = 1800, label = "O + CF3BR <=> BRO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(13510,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(13510,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CF3BR <=> BRO + CF3""", ) entry( - index = 1826, + index = 1801, label = "CH3BR + O <=> CH3 + BRO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3BR + O <=> CH3 + BRO""", ) entry( - index = 1827, + index = 1802, label = "BRO + HO2 <=> BROH + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+12,'cm^3/(mol*s)'), n=0, Ea=(-990,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+12,'cm^3/(mol*s)'), n=0, Ea=(-990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRO + HO2 <=> BROH + O2""", ) entry( - index = 1828, + index = 1803, label = "BRO + O <=> BR + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.14e+13,'cm^3/(mol*s)'), n=0, Ea=(-460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.14e+13,'cm^3/(mol*s)'), n=0, Ea=(-460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRO + O <=> BR + O2""", ) entry( - index = 1829, + index = 1804, label = "BRO + OH <=> BR + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRO + OH <=> BR + HO2""", ) entry( - index = 1830, + index = 1805, label = "BRO + BRO <=> BR + BR + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRO + BRO <=> BR + BR + O2""", ) entry( - index = 1831, + index = 1806, label = "BRO + BRO <=> BR2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.51e+10,'cm^3/(mol*s)'), n=0, Ea=(-1670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.51e+10,'cm^3/(mol*s)'), n=0, Ea=(-1670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRO + BRO <=> BR2 + O2""", ) entry( - index = 1832, + index = 1807, label = "BRO + CO <=> CO2 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRO + CO <=> CO2 + BR""", ) entry( - index = 1833, + index = 1808, label = "CH4 + BRO <=> CH3 + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7830,'cm^3/(mol*s)'), n=2.71, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7830,'cm^3/(mol*s)'), n=2.71, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + BRO <=> CH3 + BROH""", ) entry( - index = 1834, + index = 1809, label = "CH2O + BRO <=> HCO + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(11100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(11100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + BRO <=> HCO + BROH""", ) entry( - index = 1835, + index = 1810, label = "C2H4 + BRO <=> CH2BR + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + BRO <=> CH2BR + CH2O""", ) entry( - index = 1836, + index = 1811, label = "H + BRO <=> OH + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + BRO <=> OH + BR""", ) entry( - index = 1837, + index = 1812, label = "H + BRO <=> HBR + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + BRO <=> HBR + O""", ) entry( - index = 1838, + index = 1813, label = "CH3BR + OH <=> CH3 + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3BR + OH <=> CH3 + BROH""", ) entry( - index = 1839, + index = 1814, label = "OH + BR2 <=> BROH + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.11e+15,'cm^3/(mol*s)'), n=-0.66, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.11e+15,'cm^3/(mol*s)'), n=-0.66, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + BR2 <=> BROH + BR""", ) entry( - index = 1840, + index = 1815, label = "H + BROH <=> BRO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.91, Ea=(8020,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.91, Ea=(8020,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + BROH <=> BRO + H2""", ) entry( - index = 1841, + index = 1816, label = "H + BROH <=> HBR + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + BROH <=> HBR + OH""", ) entry( - index = 1842, + index = 1817, label = "H + BROH <=> BR + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + BROH <=> BR + H2O""", ) entry( - index = 1843, + index = 1818, label = "HBR + BRO <=> BR + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + BRO <=> BR + BROH""", ) entry( - index = 1844, + index = 1819, label = "O + BROH <=> OH + BRO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + BROH <=> OH + BRO""", ) entry( - index = 1845, + index = 1820, label = "OH + BROH <=> H2O + BRO", degeneracy = 1.0, - kinetics = Arrhenius(A=(190,'cm^3/(mol*s)'), n=3.12, Ea=(-1250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(190,'cm^3/(mol*s)'), n=3.12, Ea=(-1250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + BROH <=> H2O + BRO""", ) entry( - index = 1846, + index = 1821, label = "BROH <=> OH + BR", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(48733,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+22,'cm^3/(mol*s)'), n=-1.52, Ea=(51140,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(48733,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+22,'cm^3/(mol*s)'), n=-1.52, Ea=(51140,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BROH <=> OH + BR""", ) entry( - index = 1847, + index = 1822, label = "HO2 + BROH <=> BRO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.55, Ea=(13100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1,'cm^3/(mol*s)'), n=3.55, Ea=(13100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + BROH <=> BRO + H2O2""", ) entry( - index = 1848, + index = 1823, label = "OH + CH3BR <=> H2O + CH2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.6e+07,'cm^3/(mol*s)'), n=1.3, Ea=(500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.6e+07,'cm^3/(mol*s)'), n=1.3, Ea=(500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3BR <=> H2O + CH2BR""", ) entry( - index = 1849, + index = 1824, label = "O + CH3BR <=> CH2BR + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.33, Ea=(4210,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.33, Ea=(4210,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3BR <=> CH2BR + OH""", ) entry( - index = 1850, + index = 1825, label = "CH3 + CH3BR <=> CH4 + CH2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3BR <=> CH4 + CH2BR""", ) entry( - index = 1851, + index = 1826, label = "CH3BR + HO2 <=> CH2BR + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(16700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(16700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3BR + HO2 <=> CH2BR + H2O2""", ) entry( - index = 1852, + index = 1827, label = "CH3BR + BRO <=> CH2BR + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3BR + BRO <=> CH2BR + BROH""", ) entry( - index = 1853, + index = 1828, label = "BR + CH2BR <=> BR2 + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CH2BR <=> BR2 + CH2""", ) entry( - index = 1854, + index = 1829, label = "CH2BR + CH2O <=> CH3BR + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+11,'cm^3/(mol*s)'), n=0, Ea=(6200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+11,'cm^3/(mol*s)'), n=0, Ea=(6200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + CH2O <=> CH3BR + HCO""", ) entry( - index = 1855, + index = 1830, label = "CH2BR + C2H6 <=> CH3BR + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + C2H6 <=> CH3BR + C2H5""", ) entry( - index = 1856, + index = 1831, label = "CH2BR + C2H4 <=> C2H3 + CH3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + C2H4 <=> C2H3 + CH3BR""", ) entry( - index = 1857, + index = 1832, label = "CH2BR + HO2 <=> CH2O + OH + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + HO2 <=> CH2O + OH + BR""", ) entry( - index = 1858, + index = 1833, label = "CH2BR + CH3 <=> C2H5BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+11,'cm^3/(mol*s)'), n=0, Ea=(-4300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+11,'cm^3/(mol*s)'), n=0, Ea=(-4300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H5BR""", ) entry( - index = 1859, + index = 1834, label = "CH2BR + CH3 <=> C2H4 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H4 + HBR""", ) entry( - index = 1860, + index = 1835, label = "CH2BR + CH3 <=> C2H5 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + CH3 <=> C2H5 + BR""", ) entry( - index = 1861, + index = 1836, label = "CH2BR + H2 <=> CH3BR + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(13100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(13100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + H2 <=> CH3BR + H""", ) entry( - index = 1862, + index = 1837, label = "CH2BR + HBR <=> CH3BR + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + HBR <=> CH3BR + BR""", ) entry( - index = 1863, + index = 1838, label = "F + HBR <=> HF + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.71e+13,'cm^3/(mol*s)'), n=0, Ea=(165,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.71e+13,'cm^3/(mol*s)'), n=0, Ea=(165,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F + HBR <=> HF + BR""", ) entry( - index = 1864, + index = 1839, label = "BR + CH3CHO <=> HBR + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.83e+12,'cm^3/(mol*s)'), n=0, Ea=(715,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.83e+12,'cm^3/(mol*s)'), n=0, Ea=(715,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CH3CHO <=> HBR + CH3CO""", ) entry( - index = 1865, + index = 1840, label = "BR + CHF2-CF3 <=> HBR + CF3-CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CHF2-CF3 <=> HBR + CF3-CF2""", ) entry( - index = 1866, + index = 1841, label = "BR + HCO <=> HBR + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + HCO <=> HBR + CO""", ) entry( - index = 1867, + index = 1842, label = "BR + CH2F2 <=> HBR + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.38e+13,'cm^3/(mol*s)'), n=0, Ea=(16580,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.38e+13,'cm^3/(mol*s)'), n=0, Ea=(16580,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CH2F2 <=> HBR + CHF2""", ) entry( - index = 1868, + index = 1843, label = "BR + CH3F <=> HBR + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.45e+13,'cm^3/(mol*s)'), n=0, Ea=(16100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.45e+13,'cm^3/(mol*s)'), n=0, Ea=(16100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CH3F <=> HBR + CH2F""", ) entry( - index = 1869, + index = 1844, label = "H2 + BR2 <=> HBR + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+14,'cm^3/(mol*s)'), n=0, Ea=(40540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+14,'cm^3/(mol*s)'), n=0, Ea=(40540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + BR2 <=> HBR + HBR""", ) entry( - index = 1870, + index = 1845, label = "BR + O <=> BRO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + O <=> BRO""", ) entry( - index = 1871, + index = 1846, label = "CH2 + HBR <=> CH2BR + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + HBR <=> CH2BR + H""", ) entry( - index = 1872, + index = 1847, label = "C2H5 + BR <=> C2H5BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + BR <=> C2H5BR""", ) entry( - index = 1873, + index = 1848, label = "C2H5 + BR <=> C2H4 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.11e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.11e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + BR <=> C2H4 + HBR""", ) entry( - index = 1874, + index = 1849, label = "C2H3 + BR <=> C2H3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + BR <=> C2H3BR""", ) entry( - index = 1875, + index = 1850, label = "C2H3BR <=> C2H2 + HBR", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8.2e+18,'cm^3/(mol*s)'), n=0, Ea=(59750,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8.2e+18,'cm^3/(mol*s)'), n=0, Ea=(59750,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR <=> C2H2 + HBR""", ) entry( - index = 1876, + index = 1851, label = "C2H5BR <=> C2H4 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'s^-1'), n=0, Ea=(53000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'s^-1'), n=0, Ea=(53000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5BR <=> C2H4 + HBR""", ) entry( - index = 1877, + index = 1852, label = "CH2BR + O <=> CH2O + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + O <=> CH2O + BR""", ) entry( - index = 1878, + index = 1853, label = "CH2BR + OH <=> CH2O + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + OH <=> CH2O + HBR""", ) entry( - index = 1879, + index = 1854, label = "CH2BR + HO2 <=> CH3BR + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + HO2 <=> CH3BR + O2""", ) entry( - index = 1880, + index = 1855, label = "CH2BR + CHF3 <=> CH3BR + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2BR + CHF3 <=> CH3BR + CF3""", ) entry( - index = 1881, + index = 1856, label = "CH3O + BR <=> CH2O + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + BR <=> CH2O + HBR""", ) entry( - index = 1882, + index = 1857, label = "BR + C2H4 <=> C2H3 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + C2H4 <=> C2H3 + HBR""", ) entry( - index = 1883, + index = 1858, label = "OH + CF3BR <=> CF3 + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CF3BR <=> CF3 + BROH""", ) entry( - index = 1884, + index = 1859, label = "C2H3BR + OH <=> C2H3 + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(26000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(26000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR + OH <=> C2H3 + BROH""", ) entry( - index = 1885, + index = 1860, label = "C2H3BR + OH <=> CH3CHO + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR + OH <=> CH3CHO + BR""", ) entry( - index = 1886, + index = 1861, label = "C2H3BR + O <=> CH3CO + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR + O <=> CH3CO + BR""", ) entry( - index = 1887, + index = 1862, label = "C2H5BR + OH <=> C2H5 + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5BR + OH <=> C2H5 + BROH""", ) entry( - index = 1888, + index = 1863, label = "C2H5BR + CH3 <=> C2H5 + CH3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5BR + CH3 <=> C2H5 + CH3BR""", ) entry( - index = 1889, + index = 1864, label = "C2H3BR + CH3 <=> C2H3 + CH3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR + CH3 <=> C2H3 + CH3BR""", ) entry( - index = 1890, + index = 1865, label = "C2H5BR + CF3 <=> C2H5 + CF3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5BR + CF3 <=> C2H5 + CF3BR""", ) entry( - index = 1891, + index = 1866, label = "C2H3BR + CF3 <=> C2H3 + CF3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR + CF3 <=> C2H3 + CF3BR""", ) entry( - index = 1892, + index = 1867, label = "C2H5BR + O <=> C2H5 + BRO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5BR + O <=> C2H5 + BRO""", ) entry( - index = 1893, + index = 1868, label = "HCO + BRO <=> CO + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + BRO <=> CO + BROH""", ) entry( - index = 1894, + index = 1869, label = "CH3 + BRO <=> CH2O + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + BRO <=> CH2O + HBR""", ) entry( - index = 1895, + index = 1870, label = "CH3O + BRO <=> CH2O + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + BRO <=> CH2O + BROH""", ) entry( - index = 1896, + index = 1871, label = "CH3O + HBR <=> CH3OH + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(485000,'cm^3/(mol*s)'), n=1.9, Ea=(2590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(485000,'cm^3/(mol*s)'), n=1.9, Ea=(2590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + HBR <=> CH3OH + BR""", ) entry( - index = 1897, + index = 1872, label = "BR + CH2 <=> CH + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CH2 <=> CH + HBR""", ) entry( - index = 1898, + index = 1873, label = "F + CH3BR <=> HF + CH2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F + CH3BR <=> HF + CH2BR""", ) entry( - index = 1899, + index = 1874, label = "CF3BR + CF3 <=> CF3-CF3 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3BR + CF3 <=> CF3-CF3 + BR""", ) entry( - index = 1900, + index = 1875, label = "C3H8 + F <=> NC3H7 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + F <=> NC3H7 + HF""", ) entry( - index = 1901, + index = 1876, label = "C3H8 + F <=> IC3H7 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + F <=> IC3H7 + HF""", ) entry( - index = 1902, + index = 1877, label = "C3H8 + CF3 <=> NC3H7 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> NC3H7 + CHF3""", ) entry( - index = 1903, + index = 1878, label = "C3H8 + CF3 <=> IC3H7 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> IC3H7 + CHF3""", ) entry( - index = 1904, + index = 1879, label = "C3H8 + CF3-CF2 <=> NC3H7 + CHF2-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> NC3H7 + CHF2-CF3""", ) entry( - index = 1905, + index = 1880, label = "C3H8 + CF3-CF2 <=> IC3H7 + CHF2-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> IC3H7 + CHF2-CF3""", ) entry( - index = 1906, + index = 1881, label = "C3H8 + BR <=> NC3H7 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + BR <=> NC3H7 + HBR""", ) entry( - index = 1907, + index = 1882, label = "C3H8 + BR <=> IC3H7 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(8600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(8600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + BR <=> IC3H7 + HBR""", ) entry( - index = 1908, + index = 1883, label = "C2H5OH + F <=> PC2H4OH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + F <=> PC2H4OH + HF""", ) entry( - index = 1909, + index = 1884, label = "C2H5OH + F <=> SC2H4OH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + F <=> SC2H4OH + HF""", ) entry( - index = 1910, + index = 1885, label = "C2H5OH + F <=> C2H5O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + F <=> C2H5O + HF""", ) entry( - index = 1911, + index = 1886, label = "C2H5OH + CF3 <=> SC2H4OH + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CF3 <=> SC2H4OH + CHF3""", ) entry( - index = 1912, + index = 1887, label = "C2H5OH + BR <=> SC2H4OH + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + BR <=> SC2H4OH + HBR""", ) entry( - index = 1913, + index = 1888, label = "H + CL <=> HCL", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.3e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(-2000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.3e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(-2000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CL <=> HCL""", ) entry( - index = 1914, + index = 1889, label = "CL + HO2 <=> HCL + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)'), n=0, Ea=(-338,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)'), n=0, Ea=(-338,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + HO2 <=> HCL + O2""", ) entry( - index = 1915, + index = 1890, label = "CL + HO2 <=> CLO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.47e+13,'cm^3/(mol*s)'), n=0, Ea=(894,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.47e+13,'cm^3/(mol*s)'), n=0, Ea=(894,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + HO2 <=> CLO + OH""", ) entry( - index = 1916, + index = 1891, label = "CL + H2O2 <=> HCL + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + H2O2 <=> HCL + HO2""", ) entry( - index = 1917, + index = 1892, label = "CL + HOCL <=> CL2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(260,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(260,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + HOCL <=> CL2 + OH""", ) entry( - index = 1918, + index = 1893, label = "CL + CH4 <=> CH3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.09e+13,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.09e+13,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + CH4 <=> CH3 + HCL""", ) entry( - index = 1919, + index = 1894, label = "CL + CH3O <=> HCL + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + CH3O <=> HCL + CH2O""", ) entry( - index = 1920, + index = 1895, label = "CL + CH2OH <=> HCL + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + CH2OH <=> HCL + CH2O""", ) entry( - index = 1921, + index = 1896, label = "CL + CH2O <=> HCO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + CH2O <=> HCO + HCL""", ) entry( - index = 1922, + index = 1897, label = "CL + C2H6 <=> C2H5 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.37e+13,'cm^3/(mol*s)'), n=0, Ea=(100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.37e+13,'cm^3/(mol*s)'), n=0, Ea=(100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + C2H6 <=> C2H5 + HCL""", ) entry( - index = 1923, + index = 1898, label = "CL + C2H4 <=> C2H3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + C2H4 <=> C2H3 + HCL""", ) entry( - index = 1924, + index = 1899, label = "CL + C2H2 <=> C2H + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(30200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(30200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + C2H2 <=> C2H + HCL""", ) entry( - index = 1925, + index = 1900, label = "CL + HCO <=> CO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + HCO <=> CO + HCL""", ) entry( - index = 1926, + index = 1901, label = "CLO + O <=> CL + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.7e+12,'cm^3/(mol*s)'), n=0, Ea=(507,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.7e+12,'cm^3/(mol*s)'), n=0, Ea=(507,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLO + O <=> CL + O2""", ) entry( - index = 1927, + index = 1902, label = "CLO + H2 <=> HOCL + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+11,'cm^3/(mol*s)'), n=0, Ea=(14100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+11,'cm^3/(mol*s)'), n=0, Ea=(14100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLO + H2 <=> HOCL + H""", ) entry( - index = 1928, + index = 1903, label = "CLO + CH4 <=> CH3 + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+11,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+11,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLO + CH4 <=> CH3 + HOCL""", ) entry( - index = 1929, + index = 1904, label = "CLO + CH3 <=> CH3O + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.33e+11,'cm^3/(mol*s)'), n=0.46, Ea=(30,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.33e+11,'cm^3/(mol*s)'), n=0.46, Ea=(30,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLO + CH3 <=> CH3O + CL""", ) entry( - index = 1930, + index = 1905, label = "CLO + CH3 <=> CH2O + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.47e+18,'cm^3/(mol*s)'), n=-1.8, Ea=(2070,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.47e+18,'cm^3/(mol*s)'), n=-1.8, Ea=(2070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLO + CH3 <=> CH2O + HCL""", ) entry( - index = 1931, + index = 1906, label = "CLO + CH3O <=> HOCL + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLO + CH3O <=> HOCL + CH2O""", ) entry( - index = 1932, + index = 1907, label = "CLO + CH2O <=> HCO + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLO + CH2O <=> HCO + HOCL""", ) entry( - index = 1933, + index = 1908, label = "CLO + CO <=> CL + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+11,'cm^3/(mol*s)'), n=0, Ea=(17400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+11,'cm^3/(mol*s)'), n=0, Ea=(17400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLO + CO <=> CL + CO2""", ) entry( - index = 1934, + index = 1909, label = "HOCL <=> CL + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.76e+20,'s^-1'), n=-3.01, Ea=(56720,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.76e+20,'s^-1'), n=-3.01, Ea=(56720,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCL <=> CL + OH""", ) entry( - index = 1935, + index = 1910, label = "HOCL <=> H + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.12e+14,'s^-1'), n=-2.09, Ea=(93690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.12e+14,'s^-1'), n=-2.09, Ea=(93690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCL <=> H + CLO""", ) entry( - index = 1936, + index = 1911, label = "HOCL + H <=> HCL + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.55e+13,'cm^3/(mol*s)'), n=0, Ea=(7620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.55e+13,'cm^3/(mol*s)'), n=0, Ea=(7620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCL + H <=> HCL + OH""", ) entry( - index = 1937, + index = 1912, label = "HOCL + O <=> OH + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+12,'cm^3/(mol*s)'), n=0, Ea=(4370,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+12,'cm^3/(mol*s)'), n=0, Ea=(4370,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCL + O <=> OH + CLO""", ) entry( - index = 1938, + index = 1913, label = "HOCL + OH <=> H2O + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(990,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCL + OH <=> H2O + CLO""", ) entry( - index = 1939, + index = 1914, label = "HOCL + CL <=> HCL + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.28e+12,'cm^3/(mol*s)'), n=0, Ea=(100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.28e+12,'cm^3/(mol*s)'), n=0, Ea=(100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCL + CL <=> HCL + CLO""", ) entry( - index = 1940, + index = 1915, label = "HCL + H <=> H2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.69e+13,'cm^3/(mol*s)'), n=0, Ea=(4135,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.69e+13,'cm^3/(mol*s)'), n=0, Ea=(4135,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCL + H <=> H2 + CL""", ) entry( - index = 1941, + index = 1916, label = "HCL + O <=> OH + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.24e+12,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.24e+12,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCL + O <=> OH + CL""", ) entry( - index = 1942, + index = 1917, label = "HCL + OH <=> CL + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.45e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCL + OH <=> CL + H2O""", ) entry( - index = 1943, + index = 1918, label = "CL2 + H <=> HCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.59e+13,'cm^3/(mol*s)'), n=0, Ea=(1170,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.59e+13,'cm^3/(mol*s)'), n=0, Ea=(1170,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL2 + H <=> HCL + CL""", ) entry( - index = 1944, + index = 1919, label = "CL2 + O <=> CL + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=0, Ea=(2720,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=0, Ea=(2720,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL2 + O <=> CL + CLO""", ) entry( - index = 1945, + index = 1920, label = "CH3CL <=> CH3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.31e+37,'s^-1'), n=-6.92, Ea=(90650,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.31e+37,'s^-1'), n=-6.92, Ea=(90650,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL <=> CH3 + CL""", ) entry( - index = 1946, + index = 1921, label = "CH3CL <=> CH2(S) + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+28,'s^-1'), n=-5.15, Ea=(109670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+28,'s^-1'), n=-5.15, Ea=(109670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL <=> CH2(S) + HCL""", ) entry( - index = 1947, + index = 1922, label = "CH3CL + H <=> CH3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.64e+13,'cm^3/(mol*s)'), n=0, Ea=(7620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.64e+13,'cm^3/(mol*s)'), n=0, Ea=(7620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + H <=> CH3 + HCL""", ) entry( - index = 1948, + index = 1923, label = "CH3CL + CL <=> CH2CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + CL <=> CH2CL + HCL""", ) entry( - index = 1949, + index = 1924, label = "CH3CL + O <=> CH2CL + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + O <=> CH2CL + OH""", ) entry( - index = 1950, + index = 1925, label = "CH3CL + OH <=> CH2CL + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.05e+08,'cm^3/(mol*s)'), n=1.38, Ea=(2387,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.05e+08,'cm^3/(mol*s)'), n=1.38, Ea=(2387,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + OH <=> CH2CL + H2O""", ) entry( - index = 1951, + index = 1926, label = "CH3CL + HO2 <=> CH2CL + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(21660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(21660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + HO2 <=> CH2CL + H2O2""", ) entry( - index = 1952, + index = 1927, label = "CH3CL + O2 <=> CH2CL + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.02e+13,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.02e+13,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + O2 <=> CH2CL + HO2""", ) entry( - index = 1953, + index = 1928, label = "CH3CL + CLO <=> CH2CL + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.03e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.03e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + CLO <=> CH2CL + HOCL""", ) entry( - index = 1954, + index = 1929, label = "CH3CL + CH3 <=> CH4 + CH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(9400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(9400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + CH3 <=> CH4 + CH2CL""", ) entry( - index = 1955, + index = 1930, label = "CH3CL + CH2(S) <=> C2H4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+18,'cm^3/(mol*s)'), n=-1.47, Ea=(2710,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+18,'cm^3/(mol*s)'), n=-1.47, Ea=(2710,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + CH2(S) <=> C2H4 + HCL""", ) entry( - index = 1956, + index = 1931, label = "CH3CL + CH2(S) <=> C2H5 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.09e+07,'cm^3/(mol*s)'), n=1.7, Ea=(520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.09e+07,'cm^3/(mol*s)'), n=1.7, Ea=(520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + CH2(S) <=> C2H5 + CL""", ) entry( - index = 1957, + index = 1932, label = "CH2CL2 <=> CHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.82e+37,'s^-1'), n=-7.43, Ea=(85730,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.82e+37,'s^-1'), n=-7.43, Ea=(85730,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 <=> CHCL + HCL""", ) entry( - index = 1958, + index = 1933, label = "CH2CL2 <=> CH2CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+40,'s^-1'), n=-7.84, Ea=(83600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+40,'s^-1'), n=-7.84, Ea=(83600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 <=> CH2CL + CL""", ) entry( - index = 1959, + index = 1934, label = "CH2CL2 + H <=> CH2CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + H <=> CH2CL + HCL""", ) entry( - index = 1960, + index = 1935, label = "CH2CL2 + CL <=> CHCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.79e+13,'cm^3/(mol*s)'), n=0, Ea=(2940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.79e+13,'cm^3/(mol*s)'), n=0, Ea=(2940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + CL <=> CHCL2 + HCL""", ) entry( - index = 1961, + index = 1936, label = "CH2CL2 + CL <=> CH2CL + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(21400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(21400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + CL <=> CH2CL + CL2""", ) entry( - index = 1962, + index = 1937, label = "CH2CL2 + O <=> CHCL2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+06,'cm^3/(mol*s)'), n=1.99, Ea=(5670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+06,'cm^3/(mol*s)'), n=1.99, Ea=(5670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + O <=> CHCL2 + OH""", ) entry( - index = 1963, + index = 1938, label = "CH2CL2 + OH <=> CHCL2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.15e+07,'cm^3/(mol*s)'), n=1.58, Ea=(1236,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.15e+07,'cm^3/(mol*s)'), n=1.58, Ea=(1236,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + OH <=> CHCL2 + H2O""", ) entry( - index = 1964, + index = 1939, label = "CH2CL2 + O2 <=> CHCL2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.35e+13,'cm^3/(mol*s)'), n=0, Ea=(51800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.35e+13,'cm^3/(mol*s)'), n=0, Ea=(51800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + O2 <=> CHCL2 + HO2""", ) entry( - index = 1965, + index = 1940, label = "CH2CL2 + HO2 <=> CHCL2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.67e+12,'cm^3/(mol*s)'), n=0, Ea=(18270,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.67e+12,'cm^3/(mol*s)'), n=0, Ea=(18270,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + HO2 <=> CHCL2 + H2O2""", ) entry( - index = 1966, + index = 1941, label = "CH2CL2 + CH3 <=> CH4 + CHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.76e+10,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.76e+10,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + CH3 <=> CH4 + CHCL2""", ) entry( - index = 1967, + index = 1942, label = "CH2CL2 + CH3 <=> CH3CL + CH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(4900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(4900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + CH3 <=> CH3CL + CH2CL""", ) entry( - index = 1968, + index = 1943, label = "CHCL3 <=> CHCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+19,'s^-1'), n=-1.88, Ea=(72040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.65e+19,'s^-1'), n=-1.88, Ea=(72040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL3 <=> CHCL2 + CL""", ) entry( - index = 1969, + index = 1944, label = "CHCL3 <=> CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.2e+12,'s^-1'), n=0, Ea=(51500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.2e+12,'s^-1'), n=0, Ea=(51500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL3 <=> CCL2 + HCL""", ) entry( - index = 1970, + index = 1945, label = "CHCL3 + H <=> HCL + CHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(6200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(6200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL3 + H <=> HCL + CHCL2""", ) entry( - index = 1971, + index = 1946, label = "CHCL3 + CL <=> HCL + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL3 + CL <=> HCL + CCL3""", ) entry( - index = 1972, + index = 1947, label = "CHCL3 + CL <=> CHCL2 + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(21000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(21000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL3 + CL <=> CHCL2 + CL2""", ) entry( - index = 1973, + index = 1948, label = "CHCL3 + O <=> OH + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0.22, Ea=(9450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0.22, Ea=(9450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL3 + O <=> OH + CCL3""", ) entry( - index = 1974, + index = 1949, label = "CHCL3 + OH <=> H2O + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(11600,'cm^3/(mol*s)'), n=2.78, Ea=(188,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(11600,'cm^3/(mol*s)'), n=2.78, Ea=(188,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL3 + OH <=> H2O + CCL3""", ) entry( - index = 1975, + index = 1950, label = "CHCL3 + O2 <=> HO2 + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(47200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(47200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL3 + O2 <=> HO2 + CCL3""", ) entry( - index = 1976, + index = 1951, label = "CHCL3 + HO2 <=> H2O2 + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+10,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+10,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL3 + HO2 <=> H2O2 + CCL3""", ) entry( - index = 1977, + index = 1952, label = "CHCL3 + CH3 <=> CH3CL + CHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL3 + CH3 <=> CH3CL + CHCL2""", ) entry( - index = 1978, + index = 1953, label = "CCL2 + CHCL3 <=> CHCL2 + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(29700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(29700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL2 + CHCL3 <=> CHCL2 + CCL3""", ) entry( - index = 1979, + index = 1954, label = "CCL4 <=> CCL3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.89e+32,'s^-1'), n=-5.41, Ea=(73395,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.89e+32,'s^-1'), n=-5.41, Ea=(73395,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL4 <=> CCL3 + CL""", ) entry( - index = 1980, + index = 1955, label = "CCL4 + H <=> CCL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL4 + H <=> CCL3 + HCL""", ) entry( - index = 1981, + index = 1956, label = "CCL3 + CL2 <=> CCL4 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + CL2 <=> CCL4 + CL""", ) entry( - index = 1982, + index = 1957, label = "CCL2 + CL2 <=> CCL4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL2 + CL2 <=> CCL4""", ) entry( - index = 1983, + index = 1958, label = "CCL4 + O <=> CCL3 + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(4370,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(4370,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL4 + O <=> CCL3 + CLO""", ) entry( - index = 1984, + index = 1959, label = "CCL4 + OH <=> CCL3 + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.98e+27,'cm^3/(mol*s)'), n=-4.55, Ea=(15590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.98e+27,'cm^3/(mol*s)'), n=-4.55, Ea=(15590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL4 + OH <=> CCL3 + HOCL""", ) entry( - index = 1985, + index = 1960, label = "CH2CL + H <=> CH3CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.04e+25,'cm^3/(mol*s)'), n=-4.47, Ea=(3490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.04e+25,'cm^3/(mol*s)'), n=-4.47, Ea=(3490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + H <=> CH3CL""", ) entry( - index = 1986, + index = 1961, label = "CH2CL + H <=> CH2(S) + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(94800,'cm^3/(mol*s)'), n=1.91, Ea=(2600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(94800,'cm^3/(mol*s)'), n=1.91, Ea=(2600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + H <=> CH2(S) + HCL""", ) entry( - index = 1987, + index = 1962, label = "CH2CL + H <=> CH3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.12e+14,'cm^3/(mol*s)'), n=-0.22, Ea=(310,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.12e+14,'cm^3/(mol*s)'), n=-0.22, Ea=(310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + H <=> CH3 + CL""", ) entry( - index = 1988, + index = 1963, label = "CH2CL + O <=> CH2CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.29e+15,'cm^3/(mol*s)'), n=-1.98, Ea=(1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.29e+15,'cm^3/(mol*s)'), n=-1.98, Ea=(1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + O <=> CH2CLO""", ) entry( - index = 1989, + index = 1964, label = "CH2CL + O <=> CH2O + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.59e+13,'cm^3/(mol*s)'), n=-0.13, Ea=(710,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.59e+13,'cm^3/(mol*s)'), n=-0.13, Ea=(710,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + O <=> CH2O + CL""", ) entry( - index = 1990, + index = 1965, label = "CH2CL + OH <=> CH2O + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.24e+22,'cm^3/(mol*s)'), n=-2.72, Ea=(3860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.24e+22,'cm^3/(mol*s)'), n=-2.72, Ea=(3860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + OH <=> CH2O + HCL""", ) entry( - index = 1991, + index = 1966, label = "CH2CL + OH <=> CH2OH + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0.29, Ea=(3270,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0.29, Ea=(3270,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + OH <=> CH2OH + CL""", ) entry( - index = 1992, + index = 1967, label = "CH2CL + HO2 <=> CH2CLO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + HO2 <=> CH2CLO + OH""", ) entry( - index = 1993, + index = 1968, label = "CH2CL + CLO <=> CH2CLO + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.15e+12,'cm^3/(mol*s)'), n=0.07, Ea=(1110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.15e+12,'cm^3/(mol*s)'), n=0.07, Ea=(1110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CLO <=> CH2CLO + CL""", ) entry( - index = 1994, + index = 1969, label = "CH2CL + CLO <=> CHCLO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.13e+19,'cm^3/(mol*s)'), n=-2.22, Ea=(2360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.13e+19,'cm^3/(mol*s)'), n=-2.22, Ea=(2360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CLO <=> CHCLO + HCL""", ) entry( - index = 1995, + index = 1970, label = "CH2CL + H2 <=> CH3CL + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+12,'cm^3/(mol*s)'), n=0, Ea=(14059,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+12,'cm^3/(mol*s)'), n=0, Ea=(14059,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + H2 <=> CH3CL + H""", ) entry( - index = 1996, + index = 1971, label = "CH2CL + O2 <=> CH2O + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.91e+14,'cm^3/(mol*s)'), n=-1.27, Ea=(3810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.91e+14,'cm^3/(mol*s)'), n=-1.27, Ea=(3810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + O2 <=> CH2O + CLO""", ) entry( - index = 1997, + index = 1972, label = "CH2CL + O2 <=> CHCLO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(34000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(34000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + O2 <=> CHCLO + OH""", ) entry( - index = 1998, + index = 1973, label = "CH2CL + CH2O <=> CH3CL + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH2O <=> CH3CL + HCO""", ) entry( - index = 1999, + index = 1974, label = "CHCL2 + H <=> CH2CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.81e+26,'cm^3/(mol*s)'), n=-4.82, Ea=(3810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.81e+26,'cm^3/(mol*s)'), n=-4.82, Ea=(3810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + H <=> CH2CL2""", ) entry( - index = 2000, + index = 1975, label = "CHCL2 + H <=> CH2CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=-0.03, Ea=(570,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=-0.03, Ea=(570,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + H <=> CH2CL + CL""", ) entry( - index = 2001, + index = 1976, label = "CHCL2 + H2 <=> CH2CL2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.63e+12,'cm^3/(mol*s)'), n=0, Ea=(15295,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.63e+12,'cm^3/(mol*s)'), n=0, Ea=(15295,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + H2 <=> CH2CL2 + H""", ) entry( - index = 2002, + index = 1977, label = "CHCL2 + O <=> CHCLO + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + O <=> CHCLO + CL""", ) entry( - index = 2003, + index = 1978, label = "CHCL2 + OH <=> CHCLO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + OH <=> CHCLO + HCL""", ) entry( - index = 2004, + index = 1979, label = "CHCL2 + O2 <=> CHCLO + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(28000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(28000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + O2 <=> CHCLO + CLO""", ) entry( - index = 2005, + index = 1980, label = "CHCL2 + HO2 <=> CHCLO + CL + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + HO2 <=> CHCLO + CL + OH""", ) entry( - index = 2006, + index = 1981, label = "CCL3 + H2 <=> CHCL3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.01e+12,'cm^3/(mol*s)'), n=0, Ea=(14300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.01e+12,'cm^3/(mol*s)'), n=0, Ea=(14300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + H2 <=> CHCL3 + H""", ) entry( - index = 2007, + index = 1982, label = "CCL3 + CH4 <=> CHCL3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + CH4 <=> CHCL3 + CH3""", ) entry( - index = 2008, + index = 1983, label = "CCL3 + H <=> CHCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + H <=> CHCL2 + CL""", ) entry( - index = 2009, + index = 1984, label = "CCL3 + OH <=> COCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + OH <=> COCL2 + HCL""", ) entry( - index = 2010, + index = 1985, label = "CCL3 + O <=> COCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(396,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(396,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + O <=> COCL2 + CL""", ) entry( - index = 2011, + index = 1986, label = "CCL3 + O2 <=> COCL2 + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+13,'cm^3/(mol*s)'), n=0, Ea=(28000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+13,'cm^3/(mol*s)'), n=0, Ea=(28000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + O2 <=> COCL2 + CLO""", ) entry( - index = 2012, + index = 1987, label = "CCL3 + HO2 <=> COCL2 + CL + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + HO2 <=> COCL2 + CL + OH""", ) entry( - index = 2013, + index = 1988, label = "CCL2 + CL <=> CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL2 + CL <=> CCL3""", ) entry( - index = 2014, + index = 1989, label = "CCL2 + O2 <=> COCL2 + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.78e+10,'cm^3/(mol*s)'), n=0, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.78e+10,'cm^3/(mol*s)'), n=0, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL2 + O2 <=> COCL2 + O""", ) entry( - index = 2015, + index = 1990, label = "CCL2 + H <=> CHCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL2 + H <=> CHCL + CL""", ) entry( - index = 2016, + index = 1991, label = "CCL2 + H <=> CHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL2 + H <=> CHCL2""", ) entry( - index = 2017, + index = 1992, label = "CCL2 + OH <=> CCLO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL2 + OH <=> CCLO + HCL""", ) entry( - index = 2018, + index = 1993, label = "CCL2 + O <=> CO + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL2 + O <=> CO + CL2""", ) entry( - index = 2019, + index = 1994, label = "CHCL + H <=> CH2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL + H <=> CH2 + CL""", ) entry( - index = 2020, + index = 1995, label = "CHCL + O <=> CO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL + O <=> CO + HCL""", ) entry( - index = 2021, + index = 1996, label = "CHCL + O2 <=> CHCLO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(2860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(2860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL + O2 <=> CHCLO + O""", ) entry( - index = 2022, + index = 1997, label = "CHCL + O2 <=> CO + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL + O2 <=> CO + HOCL""", ) entry( - index = 2023, + index = 1998, label = "CH2CLO <=> CHCLO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.83e+27,'s^-1'), n=-5.13, Ea=(21170,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.83e+27,'s^-1'), n=-5.13, Ea=(21170,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLO <=> CHCLO + H""", ) entry( - index = 2024, + index = 1999, label = "CH2CLO <=> CH2O + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.53e+31,'s^-1'), n=-6.41, Ea=(22560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.53e+31,'s^-1'), n=-6.41, Ea=(22560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLO <=> CH2O + CL""", ) entry( - index = 2025, + index = 2000, label = "CHCLO <=> HCO + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.86e+29,'s^-1'), n=-5.15, Ea=(92920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.86e+29,'s^-1'), n=-5.15, Ea=(92920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLO <=> HCO + CL""", ) entry( - index = 2026, + index = 2001, label = "CHCLO <=> CO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+30,'s^-1'), n=-5.19, Ea=(92960,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+30,'s^-1'), n=-5.19, Ea=(92960,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLO <=> CO + HCL""", ) entry( - index = 2027, + index = 2002, label = "CHCLO + H <=> HCO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.33e+13,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.33e+13,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLO + H <=> HCO + HCL""", ) entry( - index = 2028, + index = 2003, label = "CHCLO + H <=> CH2O + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.99e+14,'cm^3/(mol*s)'), n=-0.58, Ea=(6360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.99e+14,'cm^3/(mol*s)'), n=-0.58, Ea=(6360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLO + H <=> CH2O + CL""", ) entry( - index = 2029, + index = 2004, label = "CHCLO + CL <=> CCLO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+13,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.25e+13,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLO + CL <=> CCLO + HCL""", ) entry( - index = 2030, + index = 2005, label = "CHCLO + O <=> CCLO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.8e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.8e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLO + O <=> CCLO + OH""", ) entry( - index = 2031, + index = 2006, label = "CHCLO + OH <=> CCLO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLO + OH <=> CCLO + H2O""", ) entry( - index = 2032, + index = 2007, label = "CHCLO + O2 <=> CCLO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+12,'cm^3/(mol*s)'), n=0, Ea=(41800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+12,'cm^3/(mol*s)'), n=0, Ea=(41800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLO + O2 <=> CCLO + HO2""", ) entry( - index = 2033, + index = 2008, label = "CHCLO + CLO <=> CCLO + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLO + CLO <=> CCLO + HOCL""", ) entry( - index = 2034, + index = 2009, label = "CHCLO + CH3 <=> CCLO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLO + CH3 <=> CCLO + CH4""", ) entry( - index = 2035, + index = 2010, label = "CHCLO + CH3 <=> HCO + CH3CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(8800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(8800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLO + CH3 <=> HCO + CH3CL""", ) entry( - index = 2036, + index = 2011, label = "COCL2 <=> CCLO + CL", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+16,'cm^3/(mol*s)'), n=0, Ea=(75500,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+16,'cm^3/(mol*s)'), n=0, Ea=(75500,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is COCL2 <=> CCLO + CL""", ) entry( - index = 2037, + index = 2012, label = "COCL2 + H <=> CCLO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(6300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(6300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is COCL2 + H <=> CCLO + HCL""", ) entry( - index = 2038, + index = 2013, label = "COCL2 + CL <=> CCLO + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+14,'cm^3/(mol*s)'), n=0, Ea=(23500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+14,'cm^3/(mol*s)'), n=0, Ea=(23500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is COCL2 + CL <=> CCLO + CL2""", ) entry( - index = 2039, + index = 2014, label = "COCL2 + O <=> CCLO + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is COCL2 + O <=> CCLO + CLO""", ) entry( - index = 2040, + index = 2015, label = "COCL2 + OH <=> CCLO + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(23300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(23300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is COCL2 + OH <=> CCLO + HOCL""", ) entry( - index = 2041, + index = 2016, label = "COCL2 + CH3 <=> CCLO + CH3CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+13,'cm^3/(mol*s)'), n=0, Ea=(12900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+13,'cm^3/(mol*s)'), n=0, Ea=(12900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is COCL2 + CH3 <=> CCLO + CH3CL""", ) entry( - index = 2042, + index = 2017, label = "CCLO <=> CO + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+14,'s^-1'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+14,'s^-1'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCLO <=> CO + CL""", ) entry( - index = 2043, + index = 2018, label = "CCLO + OH <=> CO + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCLO + OH <=> CO + HOCL""", ) entry( - index = 2044, + index = 2019, label = "CCLO + O2 <=> CO2 + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCLO + O2 <=> CO2 + CLO""", ) entry( - index = 2045, + index = 2020, label = "CCLO + CL <=> CO + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCLO + CL <=> CO + CL2""", ) entry( - index = 2046, + index = 2021, label = "CH3 + CH2CL <=> C2H5CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.27e+40,'cm^3/(mol*s)'), n=-8.49, Ea=(10590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.27e+40,'cm^3/(mol*s)'), n=-8.49, Ea=(10590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2CL <=> C2H5CL""", ) entry( - index = 2047, + index = 2022, label = "CH3 + CHCL2 <=> CH3CHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.28e+41,'cm^3/(mol*s)'), n=-8.68, Ea=(11620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.28e+41,'cm^3/(mol*s)'), n=-8.68, Ea=(11620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHCL2 <=> CH3CHCL2""", ) entry( - index = 2048, + index = 2023, label = "CH3 + CCL3 <=> CH3CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.54e+46,'cm^3/(mol*s)'), n=-10.66, Ea=(11740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.54e+46,'cm^3/(mol*s)'), n=-10.66, Ea=(11740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CCL3 <=> CH3CCL3""", ) entry( - index = 2049, + index = 2024, label = "CH2CL + CH2CL <=> CH2CLCH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.84e+45,'cm^3/(mol*s)'), n=-10.21, Ea=(13150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.84e+45,'cm^3/(mol*s)'), n=-10.21, Ea=(13150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH2CL <=> CH2CLCH2CL""", ) entry( - index = 2050, + index = 2025, label = "CH2CL + CHCL2 <=> CH2CLCHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.41e+43,'cm^3/(mol*s)'), n=-10.22, Ea=(12910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.41e+43,'cm^3/(mol*s)'), n=-10.22, Ea=(12910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CHCL2 <=> CH2CLCHCL2""", ) entry( - index = 2051, + index = 2026, label = "CH2CL + CCL3 <=> CH2CLCCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.01e+45,'cm^3/(mol*s)'), n=-10.15, Ea=(10670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.01e+45,'cm^3/(mol*s)'), n=-10.15, Ea=(10670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CCL3 <=> CH2CLCCL3""", ) entry( - index = 2052, + index = 2027, label = "CHCL2 + CHCL2 <=> CHCL2CHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.08e+45,'cm^3/(mol*s)'), n=-10.56, Ea=(13170,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.08e+45,'cm^3/(mol*s)'), n=-10.56, Ea=(13170,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CHCL2 <=> CHCL2CHCL2""", ) entry( - index = 2053, + index = 2028, label = "C2HCL5 <=> CHCL2 + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+17,'s^-1'), n=0, Ea=(76710,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.98e+17,'s^-1'), n=0, Ea=(76710,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL5 <=> CHCL2 + CCL3""", ) entry( - index = 2054, + index = 2029, label = "CCL2 + CCL2 <=> C2CL4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.38e+11,'cm^3/(mol*s)'), n=0, Ea=(-2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.38e+11,'cm^3/(mol*s)'), n=0, Ea=(-2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL2 + CCL2 <=> C2CL4""", ) entry( - index = 2055, + index = 2030, label = "CCL2 + CHCL3 <=> C2HCL5", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.39e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.39e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL2 + CHCL3 <=> C2HCL5""", ) entry( - index = 2056, + index = 2031, label = "CH3 + CH2CL <=> C2H5 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.27e+19,'cm^3/(mol*s)'), n=-2.07, Ea=(10130,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.27e+19,'cm^3/(mol*s)'), n=-2.07, Ea=(10130,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2CL <=> C2H5 + CL""", ) entry( - index = 2057, + index = 2032, label = "CH3 + CHCL2 <=> CH3CHCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.74e+25,'cm^3/(mol*s)'), n=-3.45, Ea=(12810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.74e+25,'cm^3/(mol*s)'), n=-3.45, Ea=(12810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHCL2 <=> CH3CHCL + CL""", ) entry( - index = 2058, + index = 2033, label = "CH3 + CCL3 <=> CH3CCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+22,'cm^3/(mol*s)'), n=-2.63, Ea=(7090,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.98e+22,'cm^3/(mol*s)'), n=-2.63, Ea=(7090,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CCL3 <=> CH3CCL2 + CL""", ) entry( - index = 2059, + index = 2034, label = "CH2CL + CH2CL <=> CH2CH2CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.34e+29,'cm^3/(mol*s)'), n=-4.94, Ea=(14070,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.34e+29,'cm^3/(mol*s)'), n=-4.94, Ea=(14070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH2CL <=> CH2CH2CL + CL""", ) entry( - index = 2060, + index = 2035, label = "CH2CL + CCL3 <=> CH2CLCCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.9e+23,'cm^3/(mol*s)'), n=-2.84, Ea=(8960,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.9e+23,'cm^3/(mol*s)'), n=-2.84, Ea=(8960,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CCL3 <=> CH2CLCCL2 + CL""", ) entry( - index = 2061, + index = 2036, label = "CHCL2 + CHCL2 <=> CHCLCHCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36e+30,'cm^3/(mol*s)'), n=-5.23, Ea=(14180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.36e+30,'cm^3/(mol*s)'), n=-5.23, Ea=(14180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CHCL2 <=> CHCLCHCL2 + CL""", ) entry( - index = 2062, + index = 2037, label = "CH2CL + CH2 <=> C2H4 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH2 <=> C2H4 + CL""", ) entry( - index = 2063, + index = 2038, label = "CH2CL + CHCL <=> C2H3CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CHCL <=> C2H3CL + CL""", ) entry( - index = 2064, + index = 2039, label = "CH2CL + CCL2 <=> CH2CCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.01e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.01e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CCL2 <=> CH2CCL2 + CL""", ) entry( - index = 2065, + index = 2040, label = "CHCL2 + CH2 <=> C2H3CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CH2 <=> C2H3CL + CL""", ) entry( - index = 2066, + index = 2041, label = "CHCL2 + CHCL <=> CHCLCHCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CHCL <=> CHCLCHCL + CL""", ) entry( - index = 2067, + index = 2042, label = "CHCL2 + CCL2 <=> C2HCL3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CCL2 <=> C2HCL3 + CL""", ) entry( - index = 2068, + index = 2043, label = "CCL3 + CH2 <=> CH2CCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + CH2 <=> CH2CCL2 + CL""", ) entry( - index = 2069, + index = 2044, label = "CCL3 + CHCL <=> C2HCL3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + CHCL <=> C2HCL3 + CL""", ) entry( - index = 2070, + index = 2045, label = "CCL3 + CCL2 <=> C2CL4 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.31e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.31e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + CCL2 <=> C2CL4 + CL""", ) entry( - index = 2071, + index = 2046, label = "CH2 + CHCL <=> C2H3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + CHCL <=> C2H3 + CL""", ) entry( - index = 2072, + index = 2047, label = "CH2 + CCL2 <=> CH2CCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + CCL2 <=> CH2CCL + CL""", ) entry( - index = 2073, + index = 2048, label = "CHCL + CHCL <=> CHCHCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL + CHCL <=> CHCHCL + CL""", ) entry( - index = 2074, + index = 2049, label = "CHCL + CCL2 <=> CHCLCCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL + CCL2 <=> CHCLCCL + CL""", ) entry( - index = 2075, + index = 2050, label = "CCL2 + CCL2 <=> C2CL3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.09e+14,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.09e+14,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL2 + CCL2 <=> C2CL3 + CL""", ) entry( - index = 2076, + index = 2051, label = "CCL2 + CHCL3 <=> CHCL2CCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.91e+14,'cm^3/(mol*s)'), n=0, Ea=(26700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.91e+14,'cm^3/(mol*s)'), n=0, Ea=(26700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL2 + CHCL3 <=> CHCL2CCL2 + CL""", ) entry( - index = 2077, + index = 2052, label = "CHCL2 + CCL3 <=> CHCL2CCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+12,'cm^3/(mol*s)'), n=0, Ea=(2800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.64e+12,'cm^3/(mol*s)'), n=0, Ea=(2800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CCL3 <=> CHCL2CCL2 + CL""", ) entry( - index = 2078, + index = 2053, label = "CH2CL + CH3 <=> C2H4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+28,'cm^3/(mol*s)'), n=-4.49, Ea=(9180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+28,'cm^3/(mol*s)'), n=-4.49, Ea=(9180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH3 <=> C2H4 + HCL""", ) entry( - index = 2079, + index = 2054, label = "CH3 + CHCL2 <=> C2H3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.35e+30,'cm^3/(mol*s)'), n=-4.96, Ea=(11550,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.35e+30,'cm^3/(mol*s)'), n=-4.96, Ea=(11550,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHCL2 <=> C2H3CL + HCL""", ) entry( - index = 2080, + index = 2055, label = "CH3 + CCL3 <=> CH2CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.62e+30,'cm^3/(mol*s)'), n=-5.33, Ea=(8640,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+30,'cm^3/(mol*s)'), n=-5.33, Ea=(8640,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CCL3 <=> CH2CCL2 + HCL""", ) entry( - index = 2081, + index = 2056, label = "CH2CL + CH2CL <=> C2H3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.75e+35,'cm^3/(mol*s)'), n=-6.73, Ea=(13160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.75e+35,'cm^3/(mol*s)'), n=-6.73, Ea=(13160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH2CL <=> C2H3CL + HCL""", ) entry( - index = 2082, + index = 2057, label = "CH2CL + CHCL2 <=> CH2CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.75e+36,'cm^3/(mol*s)'), n=-7.22, Ea=(13620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.75e+36,'cm^3/(mol*s)'), n=-7.22, Ea=(13620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CHCL2 <=> CH2CCL2 + HCL""", ) entry( - index = 2083, + index = 2058, label = "CH2CL + CHCL2 <=> CHCLCHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.22e+37,'cm^3/(mol*s)'), n=-7.2, Ea=(13640,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.22e+37,'cm^3/(mol*s)'), n=-7.2, Ea=(13640,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CHCL2 <=> CHCLCHCL + HCL""", ) entry( - index = 2084, + index = 2059, label = "CH2CL + CCL3 <=> C2HCL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.74e+30,'cm^3/(mol*s)'), n=-5.08, Ea=(8810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.74e+30,'cm^3/(mol*s)'), n=-5.08, Ea=(8810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CCL3 <=> C2HCL3 + HCL""", ) entry( - index = 2085, + index = 2060, label = "CHCL2 + CHCL2 <=> C2HCL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.72e+35,'cm^3/(mol*s)'), n=-7.11, Ea=(13210,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.72e+35,'cm^3/(mol*s)'), n=-7.11, Ea=(13210,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CHCL2 <=> C2HCL3 + HCL""", ) entry( - index = 2086, + index = 2061, label = "CHCL2 + CCL3 <=> C2CL4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+10,'cm^3/(mol*s)'), n=0, Ea=(700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+10,'cm^3/(mol*s)'), n=0, Ea=(700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CCL3 <=> C2CL4 + HCL""", ) entry( - index = 2087, + index = 2062, label = "CCL2 + CHCL3 <=> C2CL4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL2 + CHCL3 <=> C2CL4 + HCL""", ) entry( - index = 2088, + index = 2063, label = "C2H5CL <=> C2H4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.81e+19,'s^-1'), n=-2, Ea=(60660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.81e+19,'s^-1'), n=-2, Ea=(60660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL <=> C2H4 + HCL""", ) entry( - index = 2089, + index = 2064, label = "C2H5CL <=> C2H5 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.35e+43,'s^-1'), n=-8.5, Ea=(96980,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.35e+43,'s^-1'), n=-8.5, Ea=(96980,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL <=> C2H5 + CL""", ) entry( - index = 2090, + index = 2065, label = "C2H5CL + H <=> C2H5 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL + H <=> C2H5 + HCL""", ) entry( - index = 2091, + index = 2066, label = "C2H5CL + CL <=> HCL + CH3CHCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.55e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.55e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL + CL <=> HCL + CH3CHCL""", ) entry( - index = 2092, + index = 2067, label = "C2H5CL + CL <=> HCL + CH2CH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL + CL <=> HCL + CH2CH2CL""", ) entry( - index = 2093, + index = 2068, label = "C2H5CL + OH <=> H2O + CH3CHCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.1e+06,'cm^3/(mol*s)'), n=2, Ea=(994,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.1e+06,'cm^3/(mol*s)'), n=2, Ea=(994,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL + OH <=> H2O + CH3CHCL""", ) entry( - index = 2094, + index = 2069, label = "C2H5CL + OH <=> H2O + CH2CH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(2240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(2240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL + OH <=> H2O + CH2CH2CL""", ) entry( - index = 2095, + index = 2070, label = "CH3CHCL2 <=> C2H3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.94e+21,'s^-1'), n=-2.37, Ea=(59460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.94e+21,'s^-1'), n=-2.37, Ea=(59460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL2 <=> C2H3CL + HCL""", ) entry( - index = 2096, + index = 2071, label = "CH3CHCL2 <=> CH3CHCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.17e+42,'s^-1'), n=-8.1, Ea=(92670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.17e+42,'s^-1'), n=-8.1, Ea=(92670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL2 <=> CH3CHCL + CL""", ) entry( - index = 2097, + index = 2072, label = "CH3CHCL2 + H <=> CH3CHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL2 + H <=> CH3CHCL + HCL""", ) entry( - index = 2098, + index = 2073, label = "CH3CHCL2 + CL <=> CH2CHCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL2 + CL <=> CH2CHCL2 + HCL""", ) entry( - index = 2099, + index = 2074, label = "CH3CHCL2 + OH <=> CH2CHCL2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(2240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(2240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL2 + OH <=> CH2CHCL2 + H2O""", ) entry( - index = 2100, + index = 2075, label = "CH3CHCL2 + OH <=> CH3CCL2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(11600,'cm^3/(mol*s)'), n=2.78, Ea=(188,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(11600,'cm^3/(mol*s)'), n=2.78, Ea=(188,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL2 + OH <=> CH3CCL2 + H2O""", ) entry( - index = 2101, + index = 2076, label = "CH3CCL3 <=> CH2CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.94e+21,'s^-1'), n=-2.37, Ea=(59460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.94e+21,'s^-1'), n=-2.37, Ea=(59460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCL3 <=> CH2CCL2 + HCL""", ) entry( - index = 2102, + index = 2077, label = "CH3CCL3 <=> CH3CCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.17e+42,'s^-1'), n=-8.1, Ea=(92670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.17e+42,'s^-1'), n=-8.1, Ea=(92670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCL3 <=> CH3CCL2 + CL""", ) entry( - index = 2103, + index = 2078, label = "CH3CCL3 + H <=> CH3CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCL3 + H <=> CH3CCL2 + HCL""", ) entry( - index = 2104, + index = 2079, label = "CH3CCL3 + CL <=> CH2CCL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCL3 + CL <=> CH2CCL3 + HCL""", ) entry( - index = 2105, + index = 2080, label = "CH3CCL3 + OH <=> CH2CCL3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(2240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(2240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCL3 + OH <=> CH2CCL3 + H2O""", ) entry( - index = 2106, + index = 2081, label = "CH2CLCH2CL <=> C2H3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.76e+19,'s^-1'), n=-1.93, Ea=(58710,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.76e+19,'s^-1'), n=-1.93, Ea=(58710,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2CL <=> C2H3CL + HCL""", ) entry( - index = 2107, + index = 2082, label = "CH2CLCH2CL + H <=> CH2CH2CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2CL + H <=> CH2CH2CL + HCL""", ) entry( - index = 2108, + index = 2083, label = "CH2CLCH2CL + CL <=> CH2CLCHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2CL + CL <=> CH2CLCHCL + HCL""", ) entry( - index = 2109, + index = 2084, label = "CH2CLCH2CL + OH <=> H2O + CH2CLCHCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.15e+07,'cm^3/(mol*s)'), n=1.58, Ea=(1236,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.15e+07,'cm^3/(mol*s)'), n=1.58, Ea=(1236,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2CL + OH <=> H2O + CH2CLCHCL""", ) entry( - index = 2110, + index = 2085, label = "CH2CLCHCL2 <=> CHCLCHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.39e+20,'s^-1'), n=-2.03, Ea=(60450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.39e+20,'s^-1'), n=-2.03, Ea=(60450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCHCL2 <=> CHCLCHCL + HCL""", ) entry( - index = 2111, + index = 2086, label = "CH2CLCHCL2 <=> CH2CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.13e+19,'s^-1'), n=-2.02, Ea=(60330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.13e+19,'s^-1'), n=-2.02, Ea=(60330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCHCL2 <=> CH2CCL2 + HCL""", ) entry( - index = 2112, + index = 2087, label = "CH2CLCHCL2 + H <=> CH2CLCHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCHCL2 + H <=> CH2CLCHCL + HCL""", ) entry( - index = 2113, + index = 2088, label = "CH2CLCHCL2 + H <=> CH2CHCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCHCL2 + H <=> CH2CHCL2 + HCL""", ) entry( - index = 2114, + index = 2089, label = "CH2CLCHCL2 + CL <=> CHCLCHCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCHCL2 + CL <=> CHCLCHCL2 + HCL""", ) entry( - index = 2115, + index = 2090, label = "CH2CLCHCL2 + CL <=> CH2CLCCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCHCL2 + CL <=> CH2CLCCL2 + HCL""", ) entry( - index = 2116, + index = 2091, label = "CH2CLCHCL2 + OH <=> H2O + CHCLCHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.15e+07,'cm^3/(mol*s)'), n=1.58, Ea=(1236,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.15e+07,'cm^3/(mol*s)'), n=1.58, Ea=(1236,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCHCL2 + OH <=> H2O + CHCLCHCL2""", ) entry( - index = 2117, + index = 2092, label = "CH2CLCHCL2 + OH <=> H2O + CH2CLCCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(11600,'cm^3/(mol*s)'), n=2.78, Ea=(188,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(11600,'cm^3/(mol*s)'), n=2.78, Ea=(188,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCHCL2 + OH <=> H2O + CH2CLCCL2""", ) entry( - index = 2118, + index = 2093, label = "CH2CLCCL3 + H <=> CH2CCL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCCL3 + H <=> CH2CCL3 + HCL""", ) entry( - index = 2119, + index = 2094, label = "CH2CLCCL3 + H <=> CH2CLCCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCCL3 + H <=> CH2CLCCL2 + HCL""", ) entry( - index = 2120, + index = 2095, label = "CH2CLCCL3 + CL <=> CHCLCCL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCCL3 + CL <=> CHCLCCL3 + HCL""", ) entry( - index = 2121, + index = 2096, label = "CH2CLCCL3 + OH <=> H2O + CHCLCCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.15e+07,'cm^3/(mol*s)'), n=1.58, Ea=(1236,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.15e+07,'cm^3/(mol*s)'), n=1.58, Ea=(1236,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCCL3 + OH <=> H2O + CHCLCCL3""", ) entry( - index = 2122, + index = 2097, label = "CHCL2CHCL2 <=> CHCLCHCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+15,'s^-1'), n=0, Ea=(67600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+15,'s^-1'), n=0, Ea=(67600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2CHCL2 <=> CHCLCHCL2 + CL""", ) entry( - index = 2123, + index = 2098, label = "CHCL2CHCL2 <=> C2HCL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.62e+21,'s^-1'), n=-2.57, Ea=(51870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.62e+21,'s^-1'), n=-2.57, Ea=(51870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2CHCL2 <=> C2HCL3 + HCL""", ) entry( - index = 2124, + index = 2099, label = "CHCL2CHCL2 + H <=> CHCLCHCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2CHCL2 + H <=> CHCLCHCL2 + HCL""", ) entry( - index = 2125, + index = 2100, label = "CHCL2CHCL2 + CL <=> CHCL2CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2CHCL2 + CL <=> CHCL2CCL2 + HCL""", ) entry( - index = 2126, + index = 2101, label = "CHCL2CHCL2 + OH <=> CHCL2CCL2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(11600,'cm^3/(mol*s)'), n=2.78, Ea=(188,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(11600,'cm^3/(mol*s)'), n=2.78, Ea=(188,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2CHCL2 + OH <=> CHCL2CCL2 + H2O""", ) entry( - index = 2127, + index = 2102, label = "C2HCL5 <=> C2CL4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+13,'s^-1'), n=0, Ea=(57100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+13,'s^-1'), n=0, Ea=(57100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL5 <=> C2CL4 + HCL""", ) entry( - index = 2128, + index = 2103, label = "C2HCL5 <=> CHCL2CCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+25,'s^-1'), n=-2.86, Ea=(69610,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+25,'s^-1'), n=-2.86, Ea=(69610,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL5 <=> CHCL2CCL2 + CL""", ) entry( - index = 2129, + index = 2104, label = "C2HCL5 + CL <=> C2CL5 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.3e+12,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.3e+12,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL5 + CL <=> C2CL5 + HCL""", ) entry( - index = 2130, + index = 2105, label = "C2HCL5 + H <=> CHCL2CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(4300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(4300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL5 + H <=> CHCL2CCL2 + HCL""", ) entry( - index = 2131, + index = 2106, label = "C2CL6 + H <=> C2CL5 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(4300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(4300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL6 + H <=> C2CL5 + HCL""", ) entry( - index = 2132, + index = 2107, label = "CH3CHCL <=> C2H3CL + H", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3CHCL <=> C2H3CL + H""", ) entry( - index = 2133, + index = 2108, label = "CH3CHCL + H <=> C2H4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL + H <=> C2H4 + HCL""", ) entry( - index = 2134, + index = 2109, label = "CH3CHCL + CL <=> C2H3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL + CL <=> C2H3CL + HCL""", ) entry( - index = 2135, + index = 2110, label = "C2H4 + CL <=> CH2CH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CL <=> CH2CH2CL""", ) entry( - index = 2136, + index = 2111, label = "C2H3CL + H <=> CH2CH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.01e+23,'cm^3/(mol*s)'), n=-4.21, Ea=(8470,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.01e+23,'cm^3/(mol*s)'), n=-4.21, Ea=(8470,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + H <=> CH2CH2CL""", ) entry( - index = 2137, + index = 2112, label = "CH2CH2CL + H <=> C2H4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CH2CL + H <=> C2H4 + HCL""", ) entry( - index = 2138, + index = 2113, label = "CH2CH2CL + CL <=> C2H3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CH2CL + CL <=> C2H3CL + HCL""", ) entry( - index = 2139, + index = 2114, label = "CH2CLCHCL <=> C2H3CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.72e+14,'s^-1'), n=0, Ea=(27300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.72e+14,'s^-1'), n=0, Ea=(27300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCHCL <=> C2H3CL + CL""", ) entry( - index = 2140, + index = 2115, label = "CH2CLCHCL <=> CHCLCHCL + H", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2CLCHCL <=> CHCLCHCL + H""", ) entry( - index = 2141, + index = 2116, label = "CH2CLCHCL + H <=> C2H3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCHCL + H <=> C2H3CL + HCL""", ) entry( - index = 2142, + index = 2117, label = "CH2CLCHCL + CL <=> CHCLCHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCHCL + CL <=> CHCLCHCL + HCL""", ) entry( - index = 2143, + index = 2118, label = "C2H3CL + CL <=> CH2CHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + CL <=> CH2CHCL2""", ) entry( - index = 2144, + index = 2119, label = "CH2CHCL2 + H <=> C2H3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHCL2 + H <=> C2H3CL + HCL""", ) entry( - index = 2145, + index = 2120, label = "CH2CHCL2 + CL <=> CH2CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHCL2 + CL <=> CH2CCL2 + HCL""", ) entry( - index = 2146, + index = 2121, label = "CH2CHCL2 + CL <=> CHCLCHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHCL2 + CL <=> CHCLCHCL + HCL""", ) entry( - index = 2147, + index = 2122, label = "CH3CCL2 <=> CH2CCL2 + H", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3CCL2 <=> CH2CCL2 + H""", ) entry( - index = 2148, + index = 2123, label = "CH3CCL2 + H <=> C2H3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCL2 + H <=> C2H3CL + HCL""", ) entry( - index = 2149, + index = 2124, label = "CH3CCL2 + CL <=> CH2CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCL2 + CL <=> CH2CCL2 + HCL""", ) entry( - index = 2150, + index = 2125, label = "CH2CCL3 <=> CH2CCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.35e+14,'s^-1'), n=0, Ea=(19400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.35e+14,'s^-1'), n=0, Ea=(19400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL3 <=> CH2CCL2 + CL""", ) entry( - index = 2151, + index = 2126, label = "CH2CCL3 + H <=> CH2CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL3 + H <=> CH2CCL2 + HCL""", ) entry( - index = 2152, + index = 2127, label = "CH2CCL3 + CL <=> C2HCL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL3 + CL <=> C2HCL3 + HCL""", ) entry( - index = 2153, + index = 2128, label = "C2HCL3 + H <=> CH2CLCCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.51e+23,'cm^3/(mol*s)'), n=-4.18, Ea=(7520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.51e+23,'cm^3/(mol*s)'), n=-4.18, Ea=(7520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL3 + H <=> CH2CLCCL2""", ) entry( - index = 2154, + index = 2129, label = "CH2CCL2 + CL <=> CH2CLCCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL2 + CL <=> CH2CLCCL2""", ) entry( - index = 2155, + index = 2130, label = "CH2CLCCL2 + H <=> CH2CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCCL2 + H <=> CH2CCL2 + HCL""", ) entry( - index = 2156, + index = 2131, label = "CH2CLCCL2 + H <=> CHCLCHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCCL2 + H <=> CHCLCHCL + HCL""", ) entry( - index = 2157, + index = 2132, label = "CH2CLCCL2 + CL <=> C2HCL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCCL2 + CL <=> C2HCL3 + HCL""", ) entry( - index = 2158, + index = 2133, label = "C2HCL3 + H <=> CHCLCHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.87e+22,'cm^3/(mol*s)'), n=-4.09, Ea=(10890,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.87e+22,'cm^3/(mol*s)'), n=-4.09, Ea=(10890,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL3 + H <=> CHCLCHCL2""", ) entry( - index = 2159, + index = 2134, label = "CHCLCHCL + CL <=> CHCLCHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCHCL + CL <=> CHCLCHCL2""", ) entry( - index = 2160, + index = 2135, label = "CHCLCHCL2 + H <=> CHCLCHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCHCL2 + H <=> CHCLCHCL + HCL""", ) entry( - index = 2161, + index = 2136, label = "CHCLCHCL2 + H <=> CH2CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCHCL2 + H <=> CH2CCL2 + HCL""", ) entry( - index = 2162, + index = 2137, label = "CHCLCHCL2 + CL <=> C2HCL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCHCL2 + CL <=> C2HCL3 + HCL""", ) entry( - index = 2163, + index = 2138, label = "C2HCL3 + CL <=> CHCLCCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL3 + CL <=> CHCLCCL3""", ) entry( - index = 2164, + index = 2139, label = "CHCLCCL3 + H <=> C2HCL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCCL3 + H <=> C2HCL3 + HCL""", ) entry( - index = 2165, + index = 2140, label = "CHCLCCL3 + CL <=> C2CL4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCCL3 + CL <=> C2CL4 + HCL""", ) entry( - index = 2166, + index = 2141, label = "C2CL4 + H <=> CHCL2CCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.07e+07,'cm^3/(mol*s)'), n=0, Ea=(2700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.07e+07,'cm^3/(mol*s)'), n=0, Ea=(2700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL4 + H <=> CHCL2CCL2""", ) entry( - index = 2167, + index = 2142, label = "CHCL2CCL2 <=> C2HCL3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.51e+13,'s^-1'), n=0, Ea=(15500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.51e+13,'s^-1'), n=0, Ea=(15500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2CCL2 <=> C2HCL3 + CL""", ) entry( - index = 2168, + index = 2143, label = "CHCL2CCL2 + H <=> C2HCL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2CCL2 + H <=> C2HCL3 + HCL""", ) entry( - index = 2169, + index = 2144, label = "CHCL2CCL2 + CL <=> C2CL4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2CCL2 + CL <=> C2CL4 + HCL""", ) entry( - index = 2170, + index = 2145, label = "C2CL5 <=> C2CL4 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.51e+13,'s^-1'), n=0, Ea=(15500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.51e+13,'s^-1'), n=0, Ea=(15500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL5 <=> C2CL4 + CL""", ) entry( - index = 2171, + index = 2146, label = "C2CL5 + H <=> C2CL4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL5 + H <=> C2CL4 + HCL""", ) entry( - index = 2172, + index = 2147, label = "C2H3CL <=> C2H2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.62e+28,'s^-1'), n=-4.29, Ea=(75780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+28,'s^-1'), n=-4.29, Ea=(75780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL <=> C2H2 + HCL""", ) entry( - index = 2173, + index = 2148, label = "C2H3CL + H <=> C2H4 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.55e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(5840,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.55e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(5840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + H <=> C2H4 + CL""", ) entry( - index = 2174, + index = 2149, label = "C2H3CL + H <=> C2H3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + H <=> C2H3 + HCL""", ) entry( - index = 2175, + index = 2150, label = "C2H3CL + O <=> CHCHCL + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.34e+08,'cm^3/(mol*s)'), n=1.55, Ea=(9400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.34e+08,'cm^3/(mol*s)'), n=1.55, Ea=(9400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + O <=> CHCHCL + OH""", ) entry( - index = 2176, + index = 2151, label = "C2H3CL + O <=> HCO + CH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0.44, Ea=(1300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0.44, Ea=(1300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + O <=> HCO + CH2CL""", ) entry( - index = 2177, + index = 2152, label = "C2H3CL + CL <=> CH2CCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + CL <=> CH2CCL + HCL""", ) entry( - index = 2178, + index = 2153, label = "C2H3CL + CL <=> CHCHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + CL <=> CHCHCL + HCL""", ) entry( - index = 2179, + index = 2154, label = "CL2 + C2H3 <=> C2H3CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.25e+12,'cm^3/(mol*s)'), n=0, Ea=(-480,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.25e+12,'cm^3/(mol*s)'), n=0, Ea=(-480,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL2 + C2H3 <=> C2H3CL + CL""", ) entry( - index = 2180, + index = 2155, label = "CH2CCL2 <=> C2HCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.45e+14,'s^-1'), n=0, Ea=(69220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.45e+14,'s^-1'), n=0, Ea=(69220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL2 <=> C2HCL + HCL""", ) entry( - index = 2181, + index = 2156, label = "CH2CCL2 <=> CH2CCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.1e+14,'s^-1'), n=0, Ea=(80600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.1e+14,'s^-1'), n=0, Ea=(80600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL2 <=> CH2CCL + CL""", ) entry( - index = 2182, + index = 2157, label = "CH2CCL2 + H <=> CH2CCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL2 + H <=> CH2CCL + HCL""", ) entry( - index = 2183, + index = 2158, label = "CH2CCL2 + H <=> C2H3CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.21e+12,'cm^3/(mol*s)'), n=0, Ea=(7510,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.21e+12,'cm^3/(mol*s)'), n=0, Ea=(7510,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL2 + H <=> C2H3CL + CL""", ) entry( - index = 2184, + index = 2159, label = "CH2CCL2 + CL <=> CHCCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.33e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.33e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL2 + CL <=> CHCCL2 + HCL""", ) entry( - index = 2185, + index = 2160, label = "CH2CCL2 + H <=> CHCCL2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL2 + H <=> CHCCL2 + H2""", ) entry( - index = 2186, + index = 2161, label = "CH2CCL2 + O <=> CHCCL2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(7400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(7400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL2 + O <=> CHCCL2 + OH""", ) entry( - index = 2187, + index = 2162, label = "CH2CCL2 + O <=> HCO + CHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+10,'cm^3/(mol*s)'), n=0.73, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+10,'cm^3/(mol*s)'), n=0.73, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL2 + O <=> HCO + CHCL2""", ) entry( - index = 2188, + index = 2163, label = "CHCLCHCL + H <=> C2H3CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.44e+13,'cm^3/(mol*s)'), n=-0.03, Ea=(5890,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.44e+13,'cm^3/(mol*s)'), n=-0.03, Ea=(5890,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCHCL + H <=> C2H3CL + CL""", ) entry( - index = 2189, + index = 2164, label = "CHCLCHCL <=> C2HCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(69090,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(69090,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCHCL <=> C2HCL + HCL""", ) entry( - index = 2190, + index = 2165, label = "CHCLCHCL + O <=> HCO + CHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.71e+06,'cm^3/(mol*s)'), n=1.89, Ea=(475,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.71e+06,'cm^3/(mol*s)'), n=1.89, Ea=(475,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCHCL + O <=> HCO + CHCL2""", ) entry( - index = 2191, + index = 2166, label = "CHCLCHCL + CL <=> CHCLCCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCHCL + CL <=> CHCLCCL + HCL""", ) entry( - index = 2192, + index = 2167, label = "C2HCL3 <=> C2CL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(74440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(74440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL3 <=> C2CL2 + HCL""", ) entry( - index = 2193, + index = 2168, label = "C2HCL3 <=> CHCLCCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.89e+24,'s^-1'), n=-2.77, Ea=(91140,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.89e+24,'s^-1'), n=-2.77, Ea=(91140,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL3 <=> CHCLCCL + CL""", ) entry( - index = 2194, + index = 2169, label = "C2HCL3 <=> CHCCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.4e+23,'s^-1'), n=-2.7, Ea=(90020,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.4e+23,'s^-1'), n=-2.7, Ea=(90020,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL3 <=> CHCCL2 + CL""", ) entry( - index = 2195, + index = 2170, label = "C2HCL3 + H <=> CHCCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL3 + H <=> CHCCL2 + HCL""", ) entry( - index = 2196, + index = 2171, label = "C2HCL3 + H <=> CHCLCCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL3 + H <=> CHCLCCL + HCL""", ) entry( - index = 2197, + index = 2172, label = "C2HCL3 + H <=> CH2CCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=-0.01, Ea=(5830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=-0.01, Ea=(5830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL3 + H <=> CH2CCL2 + CL""", ) entry( - index = 2198, + index = 2173, label = "C2HCL3 + H <=> CHCLCHCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.37e+12,'cm^3/(mol*s)'), n=-0.01, Ea=(9220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.37e+12,'cm^3/(mol*s)'), n=-0.01, Ea=(9220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL3 + H <=> CHCLCHCL + CL""", ) entry( - index = 2199, + index = 2174, label = "C2HCL3 + CL <=> C2CL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL3 + CL <=> C2CL3 + HCL""", ) entry( - index = 2200, + index = 2175, label = "C2HCL3 + O <=> CCLO + CHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.32e+07,'cm^3/(mol*s)'), n=1.45, Ea=(-200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.32e+07,'cm^3/(mol*s)'), n=1.45, Ea=(-200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL3 + O <=> CCLO + CHCL2""", ) entry( - index = 2201, + index = 2176, label = "C2HCL3 + O <=> C2CL3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+09,'cm^3/(mol*s)'), n=1.55, Ea=(10300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+09,'cm^3/(mol*s)'), n=1.55, Ea=(10300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL3 + O <=> C2CL3 + OH""", ) entry( - index = 2202, + index = 2177, label = "C2CL4 <=> C2CL3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.34e+26,'s^-1'), n=-3.24, Ea=(90180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.34e+26,'s^-1'), n=-3.24, Ea=(90180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL4 <=> C2CL3 + CL""", ) entry( - index = 2203, + index = 2178, label = "C2CL4 + H <=> C2CL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL4 + H <=> C2CL3 + HCL""", ) entry( - index = 2204, + index = 2179, label = "C2CL4 + H <=> C2HCL3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL4 + H <=> C2HCL3 + CL""", ) entry( - index = 2205, + index = 2180, label = "C2CL4 + O <=> CCLO + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.92e+07,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.92e+07,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL4 + O <=> CCLO + CCL3""", ) entry( - index = 2206, + index = 2181, label = "C2CL4 + CL <=> C2CL3 + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.3e+14,'cm^3/(mol*s)'), n=0, Ea=(23500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.3e+14,'cm^3/(mol*s)'), n=0, Ea=(23500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL4 + CL <=> C2CL3 + CL2""", ) entry( - index = 2207, + index = 2182, label = "CH2CCL + H <=> C2H2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL + H <=> C2H2 + HCL""", ) entry( - index = 2208, + index = 2183, label = "CH2CCL + CL <=> C2HCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL + CL <=> C2HCL + HCL""", ) entry( - index = 2209, + index = 2184, label = "CH2CCL <=> C2HCL + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'s^-1'), n=0, Ea=(40600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'s^-1'), n=0, Ea=(40600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL <=> C2HCL + H""", ) entry( - index = 2210, + index = 2185, label = "CH2CCL + O <=> CH2CL + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL + O <=> CH2CL + CO""", ) entry( - index = 2211, + index = 2186, label = "CH2CCL + OH <=> C2HCL + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL + OH <=> C2HCL + H2O""", ) entry( - index = 2212, + index = 2187, label = "CH2CCL + O2 <=> CH2O + CCLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL + O2 <=> CH2O + CCLO""", ) entry( - index = 2213, + index = 2188, label = "CHCLCHCL + H <=> CHCHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCHCL + H <=> CHCHCL + HCL""", ) entry( - index = 2214, + index = 2189, label = "C2H2 + CL <=> CHCHCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CL <=> CHCHCL""", ) entry( - index = 2215, + index = 2190, label = "CHCHCL + H <=> C2H2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCHCL + H <=> C2H2 + HCL""", ) entry( - index = 2216, + index = 2191, label = "CHCHCL + CL <=> C2HCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCHCL + CL <=> C2HCL + HCL""", ) entry( - index = 2217, + index = 2192, label = "CHCHCL + O <=> CH2CL + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCHCL + O <=> CH2CL + CO""", ) entry( - index = 2218, + index = 2193, label = "CHCHCL + OH <=> C2HCL + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCHCL + OH <=> C2HCL + H2O""", ) entry( - index = 2219, + index = 2194, label = "CHCHCL + OH <=> C2H2 + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCHCL + OH <=> C2H2 + HOCL""", ) entry( - index = 2220, + index = 2195, label = "CHCHCL + O2 <=> HCO + CHCLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCHCL + O2 <=> HCO + CHCLO""", ) entry( - index = 2221, + index = 2196, label = "CHCCL2 <=> C2HCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.72e+14,'s^-1'), n=0, Ea=(19600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.72e+14,'s^-1'), n=0, Ea=(19600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCCL2 <=> C2HCL + CL""", ) entry( - index = 2222, + index = 2197, label = "CHCCL2 + H <=> C2HCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCCL2 + H <=> C2HCL + HCL""", ) entry( - index = 2223, + index = 2198, label = "CHCCL2 + CL <=> C2CL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCCL2 + CL <=> C2CL2 + HCL""", ) entry( - index = 2224, + index = 2199, label = "CHCCL2 + O <=> CHCL2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCCL2 + O <=> CHCL2 + CO""", ) entry( - index = 2225, + index = 2200, label = "CHCCL2 + OH <=> C2HCL + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCCL2 + OH <=> C2HCL + HOCL""", ) entry( - index = 2226, + index = 2201, label = "CHCCL2 + O2 <=> HCO + COCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCCL2 + O2 <=> HCO + COCL2""", ) entry( - index = 2227, + index = 2202, label = "CHCLCCL <=> C2HCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.35e+14,'s^-1'), n=0, Ea=(19200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.35e+14,'s^-1'), n=0, Ea=(19200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCCL <=> C2HCL + CL""", ) entry( - index = 2228, + index = 2203, label = "CHCLCCL + H <=> C2HCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCCL + H <=> C2HCL + HCL""", ) entry( - index = 2229, + index = 2204, label = "CHCLCCL + CL <=> C2CL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCCL + CL <=> C2CL2 + HCL""", ) entry( - index = 2230, + index = 2205, label = "CHCLCCL + OH <=> C2HCL + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCCL + OH <=> C2HCL + HOCL""", ) entry( - index = 2231, + index = 2206, label = "CHCLCCL + OH <=> C2CL2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCCL + OH <=> C2CL2 + H2O""", ) entry( - index = 2232, + index = 2207, label = "CHCLCCL + O2 <=> CCLO + CHCLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCCL + O2 <=> CCLO + CHCLO""", ) entry( - index = 2233, + index = 2208, label = "CHCLCCL + O <=> CO + CHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCCL + O <=> CO + CHCL2""", ) entry( - index = 2234, + index = 2209, label = "C2CL3 + O2 <=> CCLO + COCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL3 + O2 <=> CCLO + COCL2""", ) entry( - index = 2235, + index = 2210, label = "C2CL3 + O <=> CO + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL3 + O <=> CO + CCL3""", ) entry( - index = 2236, + index = 2211, label = "C2CL3 <=> C2CL2 + CL", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8e+14,'cm^3/(mol*s)'), n=0, Ea=(28000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8e+14,'cm^3/(mol*s)'), n=0, Ea=(28000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CCl': 3.0, 'ClC(Cl)(Cl)Cl': 3.0, 'ClC(Cl)Cl': 3.0, 'ClCCl': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL3 <=> C2CL2 + CL""", ) entry( - index = 2237, + index = 2212, label = "C2CL3 + H <=> C2CL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL3 + H <=> C2CL2 + HCL""", ) entry( - index = 2238, + index = 2213, label = "C2HCL + H <=> HCL + C2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(17030,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(17030,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL + H <=> HCL + C2H""", ) entry( - index = 2239, + index = 2214, label = "C2HCL + H <=> C2H2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL + H <=> C2H2 + CL""", ) entry( - index = 2240, + index = 2215, label = "C2HCL + O <=> CHCL + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.04e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.04e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL + O <=> CHCL + CO""", ) entry( - index = 2241, + index = 2216, label = "C2CL2 + O2 <=> CCLO + CCLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL2 + O2 <=> CCLO + CCLO""", ) entry( - index = 2242, + index = 2217, label = "C2CL2 + O <=> CO + CCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL2 + O <=> CO + CCL2""", ) entry( - index = 2243, + index = 2218, label = "C2CL2 + H <=> C2HCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL2 + H <=> C2HCL + CL""", ) entry( - index = 2244, + index = 2219, label = "CF3CCL2H <=> CF3 + CHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+16,'s^-1'), n=0, Ea=(89000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+16,'s^-1'), n=0, Ea=(89000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2H <=> CF3 + CHCL2""", ) entry( - index = 2245, + index = 2220, label = "CF3CCL2H <=> C2F3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2H <=> C2F3CL + HCL""", ) entry( - index = 2246, + index = 2221, label = "C2F3CL + H <=> CF2:CF + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2.5, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2.5, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F3CL + H <=> CF2:CF + HCL""", ) entry( - index = 2247, + index = 2222, label = "C2F3CL + O <=> CF2 + CFCLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=1, Ea=(500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=1, Ea=(500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F3CL + O <=> CF2 + CFCLO""", ) entry( - index = 2248, + index = 2223, label = "C2F3CL + F <=> C2F4 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+12,'cm^3/(mol*s)'), n=0, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+12,'cm^3/(mol*s)'), n=0, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F3CL + F <=> C2F4 + CL""", ) entry( - index = 2249, + index = 2224, label = "C2F3CL + F <=> CF2CL + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F3CL + F <=> CF2CL + CF2""", ) entry( - index = 2250, + index = 2225, label = "C2F3CL <=> CFCL + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+16,'s^-1'), n=0, Ea=(84000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+16,'s^-1'), n=0, Ea=(84000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F3CL <=> CFCL + CF2""", ) entry( - index = 2251, + index = 2226, label = "CFCL + CL <=> CFCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL + CL <=> CFCL2""", ) entry( - index = 2252, + index = 2227, label = "CFCL + H <=> CF + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL + H <=> CF + HCL""", ) entry( - index = 2253, + index = 2228, label = "CFCL + O2 <=> CFCLO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL + O2 <=> CFCLO + O""", ) entry( - index = 2254, + index = 2229, label = "CFCL + OH <=> CF:O + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL + OH <=> CF:O + HCL""", ) entry( - index = 2255, + index = 2230, label = "CFCL + O <=> CF:O + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL + O <=> CF:O + CL""", ) entry( - index = 2256, + index = 2231, label = "CF + CL <=> CFCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CL <=> CFCL""", ) entry( - index = 2257, + index = 2232, label = "CF3CCL2 + HCO <=> CF3CCL2H + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2 + HCO <=> CF3CCL2H + CO""", ) entry( - index = 2258, + index = 2233, label = "CF3CCL2H + H <=> CF3CCL2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2H + H <=> CF3CCL2 + H2""", ) entry( - index = 2259, + index = 2234, label = "CF3CCL2H + OH <=> CF3CCL2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.7, Ea=(740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.7, Ea=(740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2H + OH <=> CF3CCL2 + H2O""", ) entry( - index = 2260, + index = 2235, label = "CF3CCL2H + O <=> CF3CCL2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2H + O <=> CF3CCL2 + OH""", ) entry( - index = 2261, + index = 2236, label = "CF3CCL2H + F <=> CF3CCL2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.93e+08,'cm^3/(mol*s)'), n=1.35, Ea=(240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.93e+08,'cm^3/(mol*s)'), n=1.35, Ea=(240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2H + F <=> CF3CCL2 + HF""", ) entry( - index = 2262, + index = 2237, label = "CF3CCL2H + CL <=> CF3CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(3480,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(3480,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2H + CL <=> CF3CCL2 + HCL""", ) entry( - index = 2263, + index = 2238, label = "CF3CCL2H + CF3 <=> CF3CCL2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+11,'cm^3/(mol*s)'), n=0, Ea=(8150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+11,'cm^3/(mol*s)'), n=0, Ea=(8150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2H + CF3 <=> CF3CCL2 + CHF3""", ) entry( - index = 2264, + index = 2239, label = "CF3CCL2 <=> CF3 + CCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+15,'s^-1'), n=0, Ea=(79000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+15,'s^-1'), n=0, Ea=(79000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2 <=> CF3 + CCL2""", ) entry( - index = 2265, + index = 2240, label = "CF3CCL2 + CH4 <=> CF3CCL2H + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2 + CH4 <=> CF3CCL2H + CH3""", ) entry( - index = 2266, + index = 2241, label = "CF3CCL2 + CH2O <=> CF3CCL2H + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2 + CH2O <=> CF3CCL2H + HCO""", ) entry( - index = 2267, + index = 2242, label = "CF3CCL2 + C2H6 <=> CF3CCL2H + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2 + C2H6 <=> CF3CCL2H + C2H5""", ) entry( - index = 2268, + index = 2243, label = "CF3 + CCL3 <=> CF3CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CCL3 <=> CF3CCL3""", ) entry( - index = 2269, + index = 2244, label = "CF3CCL2 + CL <=> CF3CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2 + CL <=> CF3CCL3""", ) entry( - index = 2270, + index = 2245, label = "CF3CCL2 + CL2 <=> CF3CCL3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(5820,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(5820,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2 + CL2 <=> CF3CCL3 + CL""", ) entry( - index = 2271, + index = 2246, label = "CF3CCL3 + H <=> CF3CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL3 + H <=> CF3CCL2 + HCL""", ) entry( - index = 2272, + index = 2247, label = "CF3CCL3 + O <=> CF3CCL2 + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL3 + O <=> CF3CCL2 + CLO""", ) entry( - index = 2273, + index = 2248, label = "CF3CCL3 + OH <=> CF3CCL2 + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL3 + OH <=> CF3CCL2 + HOCL""", ) entry( - index = 2274, + index = 2249, label = "CF3CCL3 + CH3 <=> CF3CCL2 + CH3CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL3 + CH3 <=> CF3CCL2 + CH3CL""", ) entry( - index = 2275, + index = 2250, label = "CF3CCL3 + CF3 <=> CF3CCL2 + CF3CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.31e+12,'cm^3/(mol*s)'), n=0, Ea=(12700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.31e+12,'cm^3/(mol*s)'), n=0, Ea=(12700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL3 + CF3 <=> CF3CCL2 + CF3CL""", ) entry( - index = 2276, + index = 2251, label = "CF3CCL2 + O <=> COCL2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2 + O <=> COCL2 + CF3""", ) entry( - index = 2277, + index = 2252, label = "CF3CCL2 + H <=> CF3CCL2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2 + H <=> CF3CCL2H""", ) entry( - index = 2278, + index = 2253, label = "CF3CCL2 + H <=> CF3 + CHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCL2 + H <=> CF3 + CHCL2""", ) entry( - index = 2279, + index = 2254, label = "CCL4 + CF3 <=> CF3CL + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.44e+12,'cm^3/(mol*s)'), n=0, Ea=(7970,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.44e+12,'cm^3/(mol*s)'), n=0, Ea=(7970,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL4 + CF3 <=> CF3CL + CCL3""", ) entry( - index = 2280, + index = 2255, label = "CF3CL + CL <=> CF3 + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(31400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(31400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CL + CL <=> CF3 + CL2""", ) entry( - index = 2281, + index = 2256, label = "CF3CL + H <=> CF3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(8800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(8800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CL + H <=> CF3 + HCL""", ) entry( - index = 2282, + index = 2257, label = "CF3CL <=> CF3 + CL", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(7.24e+19,'s^-1'), n=-1.1, Ea=(92090,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.81e+24,'cm^3/(mol*s)'), n=-10.83, Ea=(101000,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(7.24e+19,'s^-1'), n=-1.1, Ea=(92090,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.81e+24,'cm^3/(mol*s)'), n=-10.83, Ea=(101000,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CL <=> CF3 + CL""", ) entry( - index = 2283, + index = 2258, label = "CF3CL + F <=> CF4 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CL + F <=> CF4 + CL""", ) entry( - index = 2284, + index = 2259, label = "CHCL3 + CF3 <=> CF3CL + CHCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.82e+11,'cm^3/(mol*s)'), n=0, Ea=(10680,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.82e+11,'cm^3/(mol*s)'), n=0, Ea=(10680,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL3 + CF3 <=> CF3CL + CHCL2""", ) entry( - index = 2285, + index = 2260, label = "CH3CCL3 + CF3 <=> CF3CL + CH3CCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCL3 + CF3 <=> CF3CL + CH3CCL2""", ) entry( - index = 2286, + index = 2261, label = "CF2CL2 + CF3 <=> CF3CL + CF2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.34e+11,'cm^3/(mol*s)'), n=0, Ea=(13440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.34e+11,'cm^3/(mol*s)'), n=0, Ea=(13440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL2 + CF3 <=> CF3CL + CF2CL""", ) entry( - index = 2287, + index = 2262, label = "CF2CL2 + CH3 <=> CH3CL + CF2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(11310,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(11310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL2 + CH3 <=> CH3CL + CF2CL""", ) entry( - index = 2288, + index = 2263, label = "CF2CL2 <=> CL + CF2CL", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8.07e+16,'cm^3/(mol*s)'), n=0, Ea=(63000,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(8.07e+16,'cm^3/(mol*s)'), n=0, Ea=(63000,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL2 <=> CL + CF2CL""", ) entry( - index = 2289, + index = 2264, label = "CF2CL2 + OH <=> HOCL + CF2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+11,'cm^3/(mol*s)'), n=0, Ea=(7150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+11,'cm^3/(mol*s)'), n=0, Ea=(7150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL2 + OH <=> HOCL + CF2CL""", ) entry( - index = 2290, + index = 2265, label = "CF2CL2 + F <=> CF3CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+13,'cm^3/(mol*s)'), n=0, Ea=(16690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+13,'cm^3/(mol*s)'), n=0, Ea=(16690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL2 + F <=> CF3CL + CL""", ) entry( - index = 2291, + index = 2266, label = "CF2CL2 + H <=> CF2CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL2 + H <=> CF2CL + HCL""", ) entry( - index = 2292, + index = 2267, label = "CF2 + CL2 <=> CF2CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.21e+08,'cm^3/(mol*s)'), n=0, Ea=(2110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.21e+08,'cm^3/(mol*s)'), n=0, Ea=(2110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + CL2 <=> CF2CL2""", ) entry( - index = 2293, + index = 2268, label = "CF2CL + CL2 <=> CF2CL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.76e+11,'cm^3/(mol*s)'), n=0, Ea=(1910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.76e+11,'cm^3/(mol*s)'), n=0, Ea=(1910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL + CL2 <=> CF2CL2 + CL""", ) entry( - index = 2294, + index = 2269, label = "CF2CL + CF2CL <=> CF2CL2 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.06e+16,'cm^3/(mol*s)'), n=0, Ea=(9440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.06e+16,'cm^3/(mol*s)'), n=0, Ea=(9440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL + CF2CL <=> CF2CL2 + CF2""", ) entry( - index = 2295, + index = 2270, label = "CL + CF2 <=> CF2CL", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.6e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.6e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + CF2 <=> CF2CL""", ) entry( - index = 2296, + index = 2271, label = "F + CCL2 <=> CFCL2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.5e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.5e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F + CCL2 <=> CFCL2""", ) entry( - index = 2297, + index = 2272, label = "CHFCL2 + O <=> CFCL2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7350,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7350,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCL2 + O <=> CFCL2 + OH""", ) entry( - index = 2298, + index = 2273, label = "CHFCL2 + CL <=> CFCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+12,'cm^3/(mol*s)'), n=0, Ea=(3340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+12,'cm^3/(mol*s)'), n=0, Ea=(3340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCL2 + CL <=> CFCL2 + HCL""", ) entry( - index = 2299, + index = 2274, label = "CHFCL2 + F <=> CFCL2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.57e+13,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.57e+13,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCL2 + F <=> CFCL2 + HF""", ) entry( - index = 2300, + index = 2275, label = "CHFCL2 + H <=> CFCL2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.66e+06,'cm^3/(mol*s)'), n=2.03, Ea=(6650,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.66e+06,'cm^3/(mol*s)'), n=2.03, Ea=(6650,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCL2 + H <=> CFCL2 + H2""", ) entry( - index = 2301, + index = 2276, label = "CHFCL2 + OH <=> CFCL2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.08e+06,'cm^3/(mol*s)'), n=1.7, Ea=(1210,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.08e+06,'cm^3/(mol*s)'), n=1.7, Ea=(1210,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCL2 + OH <=> CFCL2 + H2O""", ) entry( - index = 2302, + index = 2277, label = "CFCL3 + H <=> CCL3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL3 + H <=> CCL3 + HF""", ) entry( - index = 2303, + index = 2278, label = "CFCL3 + H <=> CFCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL3 + H <=> CFCL2 + HCL""", ) entry( - index = 2304, + index = 2279, label = "CFCL3 + OH <=> CFCL2 + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(7250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL3 + OH <=> CFCL2 + HOCL""", ) entry( - index = 2305, + index = 2280, label = "CFCL3 + CF3 <=> CF3CL + CFCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.51e+11,'cm^3/(mol*s)'), n=0, Ea=(10910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.51e+11,'cm^3/(mol*s)'), n=0, Ea=(10910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL3 + CF3 <=> CF3CL + CFCL2""", ) entry( - index = 2306, + index = 2281, label = "CFCL3 + CH3 <=> CH3CL + CFCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL3 + CH3 <=> CH3CL + CFCL2""", ) entry( - index = 2307, + index = 2282, label = "CFCL3 <=> CFCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+16,'s^-1'), n=0, Ea=(52460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+16,'s^-1'), n=0, Ea=(52460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL3 <=> CFCL2 + CL""", ) entry( - index = 2308, + index = 2283, label = "CFCL2 + CL2 <=> CFCL3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.32e+11,'cm^3/(mol*s)'), n=0, Ea=(3340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.32e+11,'cm^3/(mol*s)'), n=0, Ea=(3340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL2 + CL2 <=> CFCL3 + CL""", ) entry( - index = 2309, + index = 2284, label = "CF2CL + H <=> CHF2CL", degeneracy = 1.0, duplicate = True, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3990,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL + H <=> CHF2CL""", ) entry( - index = 2310, + index = 2285, label = "CF2CL + F <=> CF3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL + F <=> CF3 + CL""", ) entry( - index = 2311, + index = 2286, label = "CFCL2 + F <=> CF2CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL2 + F <=> CF2CL + CL""", ) entry( - index = 2312, + index = 2287, label = "CHF2CL + O <=> CF2CL + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(8350,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(8350,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2CL + O <=> CF2CL + OH""", ) entry( - index = 2313, + index = 2288, label = "CHF2CL + F <=> CF2CL + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=0, Ea=(2070,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=0, Ea=(2070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2CL + F <=> CF2CL + HF""", ) entry( - index = 2314, + index = 2289, label = "CHF2CL + H <=> CF2CL + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+06,'cm^3/(mol*s)'), n=2.05, Ea=(8980,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.62e+06,'cm^3/(mol*s)'), n=2.05, Ea=(8980,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2CL + H <=> CF2CL + H2""", ) entry( - index = 2315, + index = 2290, label = "CHF2CL + OH <=> CF2CL + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.89e+06,'cm^3/(mol*s)'), n=1.8, Ea=(2340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.89e+06,'cm^3/(mol*s)'), n=1.8, Ea=(2340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2CL + OH <=> CF2CL + H2O""", ) entry( - index = 2316, + index = 2291, label = "CHF2CL + CF3 <=> CF2CL + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10770,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10770,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2CL + CF3 <=> CF2CL + CHF3""", ) entry( - index = 2317, + index = 2292, label = "CHF2CL + CH3 <=> CF2CL + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2CL + CH3 <=> CF2CL + CH4""", ) entry( - index = 2318, + index = 2293, label = "CH3CL + F <=> CH2CL + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.97e+13,'cm^3/(mol*s)'), n=0, Ea=(840,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.97e+13,'cm^3/(mol*s)'), n=0, Ea=(840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + F <=> CH2CL + HF""", ) entry( - index = 2319, + index = 2294, label = "CH2CL2 + F <=> CHCL2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+12,'cm^3/(mol*s)'), n=0, Ea=(160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+12,'cm^3/(mol*s)'), n=0, Ea=(160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + F <=> CHCL2 + HF""", ) entry( - index = 2320, + index = 2295, label = "CHCL3 + F <=> CCL3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(1090,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(1090,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL3 + F <=> CCL3 + HF""", ) entry( - index = 2321, + index = 2296, label = "CH3CL + CF3 <=> CH2CL + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(9970,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(9970,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + CF3 <=> CH2CL + CHF3""", ) entry( - index = 2322, + index = 2297, label = "CH3CL + CF3 <=> CH3 + CF3CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+11,'cm^3/(mol*s)'), n=0, Ea=(14490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+11,'cm^3/(mol*s)'), n=0, Ea=(14490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + CF3 <=> CH3 + CF3CL""", ) entry( - index = 2323, + index = 2298, label = "CH2CL2 + CF3 <=> CHCL2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.51e+10,'cm^3/(mol*s)'), n=0, Ea=(6550,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.51e+10,'cm^3/(mol*s)'), n=0, Ea=(6550,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + CF3 <=> CHCL2 + CHF3""", ) entry( - index = 2324, + index = 2299, label = "CH2CL2 + CF3 <=> CH2CL + CF3CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(12840,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(12840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + CF3 <=> CH2CL + CF3CL""", ) entry( - index = 2325, + index = 2300, label = "CHCL3 + CF3 <=> CCL3 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.41e+10,'cm^3/(mol*s)'), n=0, Ea=(6650,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.41e+10,'cm^3/(mol*s)'), n=0, Ea=(6650,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL3 + CF3 <=> CCL3 + CHF3""", ) entry( - index = 2326, + index = 2301, label = "CH3F + CL <=> CH2F + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(2310,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(2310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CL <=> CH2F + HCL""", ) entry( - index = 2327, + index = 2302, label = "CH2F2 + CL <=> CHF2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.03e+12,'cm^3/(mol*s)'), n=0, Ea=(3140,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.03e+12,'cm^3/(mol*s)'), n=0, Ea=(3140,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CL <=> CHF2 + HCL""", ) entry( - index = 2328, + index = 2303, label = "CHF3 + CL <=> CF3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + CL <=> CF3 + HCL""", ) entry( - index = 2329, + index = 2304, label = "CH3F + CCL3 <=> CH2F + CHCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CCL3 <=> CH2F + CHCL3""", ) entry( - index = 2330, + index = 2305, label = "CH2F2 + CCL3 <=> CHF2 + CHCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(14500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(14500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CCL3 <=> CHF2 + CHCL3""", ) entry( - index = 2331, + index = 2306, label = "HCL + F <=> HF + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.51e+13,'cm^3/(mol*s)'), n=0, Ea=(350,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.51e+13,'cm^3/(mol*s)'), n=0, Ea=(350,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCL + F <=> HF + CL""", ) entry( - index = 2332, + index = 2307, label = "HOCL + F <=> FCL + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCL + F <=> FCL + OH""", ) entry( - index = 2333, + index = 2308, label = "F + CL2 <=> FCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+14,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+14,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F + CL2 <=> FCL + CL""", ) entry( - index = 2334, + index = 2309, label = "CF3CL + F <=> CF3 + FCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(20870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(20870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CL + F <=> CF3 + FCL""", ) entry( - index = 2335, + index = 2310, label = "CF2CL2 + F <=> CF2CL + FCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+13,'cm^3/(mol*s)'), n=0, Ea=(16700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+13,'cm^3/(mol*s)'), n=0, Ea=(16700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL2 + F <=> CF2CL + FCL""", ) entry( - index = 2336, + index = 2311, label = "CFCL3 + F <=> CFCL2 + FCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.88e+12,'cm^3/(mol*s)'), n=0, Ea=(12980,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.88e+12,'cm^3/(mol*s)'), n=0, Ea=(12980,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL3 + F <=> CFCL2 + FCL""", ) entry( - index = 2337, + index = 2312, label = "CCL4 + F <=> CCL3 + FCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL4 + F <=> CCL3 + FCL""", ) entry( - index = 2338, + index = 2313, label = "FCL + H <=> HF + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is FCL + H <=> HF + CL""", ) entry( - index = 2339, + index = 2314, label = "FCL + H <=> HCL + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is FCL + H <=> HCL + F""", ) entry( - index = 2340, + index = 2315, label = "FCL <=> F + CL", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(57500,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(57500,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is FCL <=> F + CL""", ) entry( - index = 2341, + index = 2316, label = "FCL + O <=> F + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is FCL + O <=> F + CLO""", ) entry( - index = 2342, + index = 2317, label = "CF2CL + O <=> CF2 + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL + O <=> CF2 + CLO""", ) entry( - index = 2343, + index = 2318, label = "CF2 + CLO <=> CL + CF2:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + CLO <=> CL + CF2:O""", ) entry( - index = 2344, + index = 2319, label = "CF:O + CL <=> CFCLO", degeneracy = 1.0, duplicate = True, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CL <=> CFCLO""", ) entry( - index = 2345, + index = 2320, label = "CCLO + F <=> CFCLO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCLO + F <=> CFCLO""", ) entry( - index = 2346, + index = 2321, label = "CF:O + CL2 <=> CFCLO + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CL2 <=> CFCLO + CL""", ) entry( - index = 2347, + index = 2322, label = "CFCLO + H <=> CF:O + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCLO + H <=> CF:O + HCL""", ) entry( - index = 2348, + index = 2323, label = "CFCLO + CF3 <=> CF:O + CF3CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCLO + CF3 <=> CF:O + CF3CL""", ) entry( - index = 2349, + index = 2324, label = "CFCLO + O <=> CF:O + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCLO + O <=> CF:O + CLO""", ) entry( - index = 2350, + index = 2325, label = "CF:O + HOCL <=> OH + CFCLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + HOCL <=> OH + CFCLO""", ) entry( - index = 2351, + index = 2326, label = "CCLO + CF:O <=> CFCLO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCLO + CF:O <=> CFCLO + CO""", ) entry( - index = 2352, + index = 2327, label = "CFCLO <=> CF:O + CL", degeneracy = 1.0, duplicate = True, - kinetics = Arrhenius(A=(3e+14,'s^-1'), n=0, Ea=(83000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+14,'s^-1'), n=0, Ea=(83000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCLO <=> CF:O + CL""", ) entry( - index = 2353, + index = 2328, label = "CFCL2 + O <=> CFCLO + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL2 + O <=> CFCLO + CL""", ) entry( - index = 2354, + index = 2329, label = "CFCL2 + OH <=> COCL2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL2 + OH <=> COCL2 + HF""", ) entry( - index = 2355, + index = 2330, label = "CFCL2 + HCO <=> CO + CHFCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL2 + HCO <=> CO + CHFCL2""", ) entry( - index = 2356, + index = 2331, label = "CFCL2 + H <=> CCL2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL2 + H <=> CCL2 + HF""", ) entry( - index = 2357, + index = 2332, label = "CF2CL + H <=> CF2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL + H <=> CF2 + HCL""", ) entry( - index = 2358, + index = 2333, label = "CFCL2 + CH3 <=> CH3F + CCL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCL2 + CH3 <=> CH3F + CCL2""", ) entry( - index = 2359, + index = 2334, label = "CF2CL + CH3 <=> CH3CL + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CL + CH3 <=> CH3CL + CF2""", ) entry( - index = 2360, + index = 2335, label = "HBR + CL2 <=> HCL + BRCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(300000,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(300000,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HBR + CL2 <=> HCL + BRCL""", ) entry( - index = 2361, + index = 2336, label = "HCL + BR2 <=> HBR + BRCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(300000,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(300000,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCL + BR2 <=> HBR + BRCL""", ) entry( - index = 2362, + index = 2337, label = "BRCL + O <=> BRO + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRCL + O <=> BRO + CL""", ) entry( - index = 2363, + index = 2338, label = "BRCL + O <=> BR + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRCL + O <=> BR + CLO""", ) entry( - index = 2364, + index = 2339, label = "BRCL + CH3 <=> CH3CL + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=0, Ea=(2087,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=0, Ea=(2087,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRCL + CH3 <=> CH3CL + BR""", ) entry( - index = 2365, + index = 2340, label = "BRCL + CH3 <=> CH3BR + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=0, Ea=(2087,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=0, Ea=(2087,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRCL + CH3 <=> CH3BR + CL""", ) entry( - index = 2366, + index = 2341, label = "BRCL + OH <=> BR + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.04e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.04e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRCL + OH <=> BR + HOCL""", ) entry( - index = 2367, + index = 2342, label = "BRCL + OH <=> BROH + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.04e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.04e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRCL + OH <=> BROH + CL""", ) entry( - index = 2368, + index = 2343, label = "BRCL + H <=> BR + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.59e+13,'cm^3/(mol*s)'), n=0, Ea=(1170,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.59e+13,'cm^3/(mol*s)'), n=0, Ea=(1170,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRCL + H <=> BR + HCL""", ) entry( - index = 2369, + index = 2344, label = "BRCL + H <=> HBR + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.59e+13,'cm^3/(mol*s)'), n=0, Ea=(1170,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.59e+13,'cm^3/(mol*s)'), n=0, Ea=(1170,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BRCL + H <=> HBR + CL""", ) entry( - index = 2370, + index = 2345, label = "CF2BR + CF2BR <=> CF2BR2 + CF2", degeneracy = 1.0, - allow_max_rate_violation=True, - kinetics = Arrhenius(A=(2.06e+16,'cm^3/(mol*s)'), n=0, Ea=(5720,'cal/mol'), T0=(1,'K')), + allow_max_rate_violation = True, + kinetics = Arrhenius(A=(2.06e+16,'cm^3/(mol*s)'), n=0, Ea=(5720,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BR + CF2BR <=> CF2BR2 + CF2""", ) entry( - index = 2371, + index = 2346, label = "CF2BR + F <=> CF3 + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BR + F <=> CF3 + BR""", ) entry( - index = 2372, + index = 2347, label = "CF2BR + H <=> CF2 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(605,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(605,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BR + H <=> CF2 + HBR""", ) entry( - index = 2373, + index = 2348, label = "CF2BR + CH3 <=> CH3BR + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(3030,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(3030,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BR + CH3 <=> CH3BR + CF2""", ) entry( - index = 2374, + index = 2349, label = "CF2BR + O <=> CF2 + BRO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2BR + O <=> CF2 + BRO""", ) entry( - index = 2375, + index = 2350, label = "CHF2BR + CH3 <=> CF2BR + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(6060,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(6060,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2BR + CH3 <=> CF2BR + CH4""", ) entry( - index = 2376, + index = 2351, label = "CHF2BR + H <=> CF2BR + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+06,'cm^3/(mol*s)'), n=2.05, Ea=(5440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.62e+06,'cm^3/(mol*s)'), n=2.05, Ea=(5440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2BR + H <=> CF2BR + H2""", ) entry( - index = 2377, + index = 2352, label = "CHF2BR + OH <=> CF2BR + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.89e+06,'cm^3/(mol*s)'), n=1.8, Ea=(1420,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.89e+06,'cm^3/(mol*s)'), n=1.8, Ea=(1420,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2BR + OH <=> CF2BR + H2O""", ) entry( - index = 2378, + index = 2353, label = "O + CF2BRCL <=> BRO + CF2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.15e+12,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.15e+12,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CF2BRCL <=> BRO + CF2CL""", ) entry( - index = 2379, + index = 2354, label = "OH + CF2BRCL <=> CF2CL + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.15e+12,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.15e+12,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CF2BRCL <=> CF2CL + BROH""", ) entry( - index = 2380, + index = 2355, label = "CF3 + CF2BRCL <=> CF2CL + CF3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+12,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+12,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CF2BRCL <=> CF2CL + CF3BR""", ) entry( - index = 2381, + index = 2356, label = "O + CF2BRCL <=> CLO + CF2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CF2BRCL <=> CLO + CF2BR""", ) entry( - index = 2382, + index = 2357, label = "OH + CF2BRCL <=> CF2BR + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CF2BRCL <=> CF2BR + HOCL""", ) entry( - index = 2383, + index = 2358, label = "CF3 + CF2BRCL <=> CF2BR + CF3CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CF2BRCL <=> CF2BR + CF3CL""", ) entry( - index = 2384, + index = 2359, label = "H + CF2BR2 <=> HBR + CF2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(9320,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(9320,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CF2BR2 <=> HBR + CF2BR""", ) entry( - index = 2385, + index = 2360, label = "OH + CF2BR2 <=> CF2BR + BROH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CF2BR2 <=> CF2BR + BROH""", ) entry( - index = 2386, + index = 2361, label = "CH3 + CF2BR2 <=> CF2BR + CH3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.05e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.05e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CF2BR2 <=> CF2BR + CH3BR""", ) entry( - index = 2387, + index = 2362, label = "CF3 + CF2BR2 <=> CF2BR + CF3BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+12,'cm^3/(mol*s)'), n=0, Ea=(10500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+12,'cm^3/(mol*s)'), n=0, Ea=(10500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CF2BR2 <=> CF2BR + CF3BR""", ) entry( - index = 2388, + index = 2363, label = "C2F4 + O <=> CF3 + CF:O", degeneracy = 1.0, - allow_max_rate_violation=True, - kinetics = Arrhenius(A=(6.9e+10,'cm^3/(mol*s)'), n=1.48, Ea=(0,'cal/mol'), T0=(1,'K')), + allow_max_rate_violation = True, + kinetics = Arrhenius(A=(6.9e+10,'cm^3/(mol*s)'), n=1.48, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4 + O <=> CF3 + CF:O""", ) entry( - index = 2389, + index = 2364, label = "C2F4 + H <=> CHF2 + CF2", degeneracy = 1.0, duplicate = True, - kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0, Ea=(-642,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0, Ea=(-642,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4 + H <=> CHF2 + CF2""", ) entry( - index = 2390, + index = 2365, label = "C2F4 + H <=> CF3 + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+11,'cm^3/(mol*s)'), n=0, Ea=(-642,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+11,'cm^3/(mol*s)'), n=0, Ea=(-642,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4 + H <=> CF3 + CHF""", ) entry( - index = 2391, + index = 2366, label = "CCL4 + CH3 <=> CH3CL + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(9900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+12,'cm^3/(mol*s)'), n=0, Ea=(9900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL4 + CH3 <=> CH3CL + CCL3""", ) entry( - index = 2392, + index = 2367, label = "CCL4 + C2H5 <=> C2H5CL + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL4 + C2H5 <=> C2H5CL + CCL3""", ) entry( - index = 2393, + index = 2368, label = "CCL4 + C2H3 <=> C2H3CL + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(5500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(5500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL4 + C2H3 <=> C2H3CL + CCL3""", ) entry( - index = 2394, + index = 2369, label = "CCL4 + IC3H7 <=> IC3H7CL + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL4 + IC3H7 <=> IC3H7CL + CCL3""", ) entry( - index = 2395, + index = 2370, label = "IC3H7CL <=> C3H6 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.81e+19,'s^-1'), n=-2, Ea=(60660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.81e+19,'s^-1'), n=-2, Ea=(60660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CL <=> C3H6 + HCL""", ) entry( - index = 2396, + index = 2371, label = "IC3H7CL <=> IC3H7 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.35e+43,'s^-1'), n=-8.5, Ea=(96980,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.35e+43,'s^-1'), n=-8.5, Ea=(96980,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CL <=> IC3H7 + CL""", ) entry( - index = 2397, + index = 2372, label = "IC3H7CL + H <=> IC3H7 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CL + H <=> IC3H7 + HCL""", ) entry( - index = 2398, + index = 2373, label = "IC3H7CL + OH <=> H2O + C3H6CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.53e+07,'cm^3/(mol*s)'), n=2, Ea=(994,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.53e+07,'cm^3/(mol*s)'), n=2, Ea=(994,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7CL + OH <=> H2O + C3H6CL""", ) entry( - index = 2399, + index = 2374, label = "C2CL5 + CL <=> C2CL4 + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL5 + CL <=> C2CL4 + CL2""", ) entry( - index = 2400, + index = 2375, label = "C2CL5 + BR <=> C2CL4 + BRCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL5 + BR <=> C2CL4 + BRCL""", ) entry( - index = 2401, + index = 2376, label = "C2CL6 + CL <=> C2CL5 + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.32e+14,'cm^3/(mol*s)'), n=0, Ea=(17300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.32e+14,'cm^3/(mol*s)'), n=0, Ea=(17300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL6 + CL <=> C2CL5 + CL2""", ) entry( - index = 2402, + index = 2377, label = "C2CL6 + CCL3 <=> CCL4 + C2CL5", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.13e+11,'cm^3/(mol*s)'), n=0, Ea=(14100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.13e+11,'cm^3/(mol*s)'), n=0, Ea=(14100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL6 + CCL3 <=> CCL4 + C2CL5""", ) entry( - index = 2403, + index = 2378, label = "C2CL6 <=> C2CL5 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(69200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(69200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL6 <=> C2CL5 + CL""", ) entry( - index = 2404, + index = 2379, label = "C2CL6 <=> CCL3 + CCL3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.31e+17,'s^-1'), n=0, Ea=(68400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.31e+17,'s^-1'), n=0, Ea=(68400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL6 <=> CCL3 + CCL3""", ) entry( - index = 2405, + index = 2380, label = "C2CL6 <=> C2CL4 + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.01e+13,'s^-1'), n=0, Ea=(54100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.01e+13,'s^-1'), n=0, Ea=(54100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL6 <=> C2CL4 + CL2""", ) entry( - index = 2406, + index = 2381, label = "C2CL6 + CH3 <=> CH3CL + C2CL5", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.31e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.31e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2CL6 + CH3 <=> CH3CL + C2CL5""", ) entry( - index = 2407, + index = 2382, label = "C2F4CL2 + H <=> C2F4CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL2 + H <=> C2F4CL + HCL""", ) entry( - index = 2408, + index = 2383, label = "C2F4CL2 + CF3 <=> CF3CL + C2F4CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL2 + CF3 <=> CF3CL + C2F4CL""", ) entry( - index = 2409, + index = 2384, label = "C2F4CL + H <=> C2F4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL + H <=> C2F4 + HCL""", ) entry( - index = 2410, + index = 2385, label = "C2F4CL + H <=> C2HF4CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL + H <=> C2HF4CL""", ) entry( - index = 2411, + index = 2386, label = "C2F4CL + O2 <=> CF2CL + CF2:O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL + O2 <=> CF2CL + CF2:O + O""", ) entry( - index = 2412, + index = 2387, label = "C2F4CL + H <=> CHF2 + CF2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL + H <=> CHF2 + CF2CL""", ) entry( - index = 2413, + index = 2388, label = "C2F4CL + H2O2 <=> C2HF4CL + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL + H2O2 <=> C2HF4CL + HO2""", ) entry( - index = 2414, + index = 2389, label = "C2F4CL + O <=> CF2CL + CF:O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL + O <=> CF2CL + CF:O + F""", ) entry( - index = 2415, + index = 2390, label = "C3H8 + C2F4CL <=> NC3H7 + C2HF4CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C2F4CL <=> NC3H7 + C2HF4CL""", ) entry( - index = 2416, + index = 2391, label = "C3H8 + C2F4CL <=> IC3H7 + C2HF4CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C2F4CL <=> IC3H7 + C2HF4CL""", ) entry( - index = 2417, + index = 2392, label = "C2F4CL <=> CF2 + CF2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL <=> CF2 + CF2CL""", ) entry( - index = 2418, + index = 2393, label = "C2F4CL + F <=> CF2CL + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL + F <=> CF2CL + CF3""", ) entry( - index = 2419, + index = 2394, label = "C2F4CL + O <=> CF2:O + CF2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL + O <=> CF2:O + CF2CL""", ) entry( - index = 2420, + index = 2395, label = "C2F4CL + OH <=> CF2CL + CF:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL + OH <=> CF2CL + CF:O + HF""", ) entry( - index = 2421, + index = 2396, label = "C2F4CL + HO2 <=> CF2CL + CF2:O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL + HO2 <=> CF2CL + CF2:O + OH""", ) entry( - index = 2422, + index = 2397, label = "C2F4CL + HO2 <=> C2HF4CL + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL + HO2 <=> C2HF4CL + O2""", ) entry( - index = 2423, + index = 2398, label = "C2F4CL + CH2O <=> C2HF4CL + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4CL + CH2O <=> C2HF4CL + HCO""", ) entry( - index = 2424, + index = 2399, label = "C2HF4CL <=> C2F4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL <=> C2F4 + HCL""", ) entry( - index = 2425, + index = 2400, label = "CHF2 + CF2CL <=> C2HF4CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF2CL <=> C2HF4CL""", ) entry( - index = 2426, + index = 2401, label = "C2HF4CL + H <=> C2F4CL + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + H <=> C2F4CL + H2""", ) entry( - index = 2427, + index = 2402, label = "C2HF4CL + O <=> C2F4CL + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + O <=> C2F4CL + OH""", ) entry( - index = 2428, + index = 2403, label = "C2HF4CL + OH <=> C2F4CL + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + OH <=> C2F4CL + H2O""", ) entry( - index = 2429, + index = 2404, label = "C2HF4CL + CH3 <=> C2F4CL + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + CH3 <=> C2F4CL + CH4""", ) entry( - index = 2430, + index = 2405, label = "C2HF4CL + C2H3 <=> C2F4CL + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + C2H3 <=> C2F4CL + C2H4""", ) entry( - index = 2431, + index = 2406, label = "C2HF4CL + C2H5 <=> C2F4CL + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + C2H5 <=> C2F4CL + C2H6""", ) entry( - index = 2432, + index = 2407, label = "C2HF4CL + C2H5O <=> C2F4CL + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + C2H5O <=> C2F4CL + C2H5OH""", ) entry( - index = 2433, + index = 2408, label = "C2HF4CL + SC2H4OH <=> C2F4CL + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + SC2H4OH <=> C2F4CL + C2H5OH""", ) entry( - index = 2434, + index = 2409, label = "C2HF4CL + PC2H4OH <=> C2F4CL + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + PC2H4OH <=> C2F4CL + C2H5OH""", ) entry( - index = 2435, + index = 2410, label = "C2HF4CL + CH2F <=> C2F4CL + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + CH2F <=> C2F4CL + CH3F""", ) entry( - index = 2436, + index = 2411, label = "C2HF4CL + CHF2 <=> C2F4CL + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + CHF2 <=> C2F4CL + CH2F2""", ) entry( - index = 2437, + index = 2412, label = "C2HF4CL + CF3 <=> C2F4CL + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + CF3 <=> C2F4CL + CHF3""", ) entry( - index = 2438, + index = 2413, label = "C2HF4CL + BR <=> HBR + C2F4CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + BR <=> HBR + C2F4CL""", ) entry( - index = 2439, + index = 2414, label = "C2HF4CL + CL <=> HCL + C2F4CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(29500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(29500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + CL <=> HCL + C2F4CL""", ) entry( - index = 2440, + index = 2415, label = "C2HF4CL + F <=> C2F4CL + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4CL + F <=> C2F4CL + HF""", ) entry( - index = 2441, + index = 2416, label = "C2F4BR2 + H <=> C2F4BR + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR2 + H <=> C2F4BR + HBR""", ) entry( - index = 2442, + index = 2417, label = "C2F4BR2 + CF3 <=> CF3BR + C2F4BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR2 + CF3 <=> CF3BR + C2F4BR""", ) entry( - index = 2443, + index = 2418, label = "C2F4BR + H <=> C2F4 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR + H <=> C2F4 + HBR""", ) entry( - index = 2444, + index = 2419, label = "C2F4BR + H <=> C2HF4BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR + H <=> C2HF4BR""", ) entry( - index = 2445, + index = 2420, label = "C2F4BR + O2 <=> CF2BR + CF2:O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR + O2 <=> CF2BR + CF2:O + O""", ) entry( - index = 2446, + index = 2421, label = "C2F4BR + H <=> CHF2 + CF2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR + H <=> CHF2 + CF2BR""", ) entry( - index = 2447, + index = 2422, label = "C2F4BR + H2O2 <=> C2HF4BR + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR + H2O2 <=> C2HF4BR + HO2""", ) entry( - index = 2448, + index = 2423, label = "C2F4BR + O <=> CF2BR + CF:O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR + O <=> CF2BR + CF:O + F""", ) entry( - index = 2449, + index = 2424, label = "C3H8 + C2F4BR <=> NC3H7 + C2HF4BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C2F4BR <=> NC3H7 + C2HF4BR""", ) entry( - index = 2450, + index = 2425, label = "C3H8 + C2F4BR <=> IC3H7 + C2HF4BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C2F4BR <=> IC3H7 + C2HF4BR""", ) entry( - index = 2451, + index = 2426, label = "C2F4BR <=> CF2 + CF2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR <=> CF2 + CF2BR""", ) entry( - index = 2452, + index = 2427, label = "C2F4BR + F <=> CF2BR + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR + F <=> CF2BR + CF3""", ) entry( - index = 2453, + index = 2428, label = "C2F4BR + O <=> CF2:O + CF2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR + O <=> CF2:O + CF2BR""", ) entry( - index = 2454, + index = 2429, label = "C2F4BR + OH <=> CF2BR + CF:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR + OH <=> CF2BR + CF:O + HF""", ) entry( - index = 2455, + index = 2430, label = "C2F4BR + HO2 <=> CF2BR + CF2:O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR + HO2 <=> CF2BR + CF2:O + OH""", ) entry( - index = 2456, + index = 2431, label = "C2F4BR + HO2 <=> C2HF4BR + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR + HO2 <=> C2HF4BR + O2""", ) entry( - index = 2457, + index = 2432, label = "C2F4BR + CH2O <=> C2HF4BR + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BR + CH2O <=> C2HF4BR + HCO""", ) entry( - index = 2458, + index = 2433, label = "C2HF4BR <=> C2F4 + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR <=> C2F4 + HBR""", ) entry( - index = 2459, + index = 2434, label = "CHF2 + CF2BR <=> C2HF4BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF2BR <=> C2HF4BR""", ) entry( - index = 2460, + index = 2435, label = "C2HF4BR + H <=> C2F4BR + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + H <=> C2F4BR + H2""", ) entry( - index = 2461, + index = 2436, label = "C2HF4BR + O <=> C2F4BR + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + O <=> C2F4BR + OH""", ) entry( - index = 2462, + index = 2437, label = "C2HF4BR + OH <=> C2F4BR + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + OH <=> C2F4BR + H2O""", ) entry( - index = 2463, + index = 2438, label = "C2HF4BR + CH3 <=> C2F4BR + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + CH3 <=> C2F4BR + CH4""", ) entry( - index = 2464, + index = 2439, label = "C2HF4BR + C2H3 <=> C2F4BR + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + C2H3 <=> C2F4BR + C2H4""", ) entry( - index = 2465, + index = 2440, label = "C2HF4BR + C2H5 <=> C2F4BR + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + C2H5 <=> C2F4BR + C2H6""", ) entry( - index = 2466, + index = 2441, label = "C2HF4BR + C2H5O <=> C2F4BR + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + C2H5O <=> C2F4BR + C2H5OH""", ) entry( - index = 2467, + index = 2442, label = "C2HF4BR + SC2H4OH <=> C2F4BR + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + SC2H4OH <=> C2F4BR + C2H5OH""", ) entry( - index = 2468, + index = 2443, label = "C2HF4BR + PC2H4OH <=> C2F4BR + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + PC2H4OH <=> C2F4BR + C2H5OH""", ) entry( - index = 2469, + index = 2444, label = "C2HF4BR + CH2F <=> C2F4BR + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + CH2F <=> C2F4BR + CH3F""", ) entry( - index = 2470, + index = 2445, label = "C2HF4BR + CHF2 <=> C2F4BR + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + CHF2 <=> C2F4BR + CH2F2""", ) entry( - index = 2471, + index = 2446, label = "C2HF4BR + CF3 <=> C2F4BR + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + CF3 <=> C2F4BR + CHF3""", ) entry( - index = 2472, + index = 2447, label = "C2HF4BR + BR <=> HBR + C2F4BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(19300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + BR <=> HBR + C2F4BR""", ) entry( - index = 2473, + index = 2448, label = "C2HF4BR + CL <=> HCL + C2F4BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(29500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(29500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + CL <=> HCL + C2F4BR""", ) entry( - index = 2474, + index = 2449, label = "C2HF4BR + F <=> C2F4BR + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF4BR + F <=> C2F4BR + HF""", ) entry( - index = 2475, + index = 2450, label = "BR + CF2 <=> CF2BR", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.6e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.6e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is BR + CF2 <=> CF2BR""", ) entry( - index = 2476, + index = 2451, label = "C2F4BRCL + H <=> C2F4CL + HBR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BRCL + H <=> C2F4CL + HBR""", ) entry( - index = 2477, + index = 2452, label = "C2F4BRCL + CF3 <=> CF3BR + C2F4CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F4BRCL + CF3 <=> CF3BR + C2F4CL""", ) entry( - index = 2478, + index = 2453, label = "C2H4 + CF2BR <=> C2H3 + CHF2BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CF2BR <=> C2H3 + CHF2BR""", ) entry( - index = 2479, + index = 2454, label = "C2H3BR + CL <=> C2H3CL + BR", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.61e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.61e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3BR + CL <=> C2H3CL + BR""", ) diff --git a/input/kinetics/libraries/CH3Cl/dictionary.txt b/input/kinetics/libraries/CH3Cl/dictionary.txt index 5f1e7a7c5e..c9fb2bae1b 100644 --- a/input/kinetics/libraries/CH3Cl/dictionary.txt +++ b/input/kinetics/libraries/CH3Cl/dictionary.txt @@ -1080,15 +1080,15 @@ HO2CH2CHO RALD3 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u1 p0 c0 {2,S} {4,D} -4 O u0 p2 c0 {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} C5H5 multiplicity 2 diff --git a/input/kinetics/libraries/CH3Cl/reactions.py b/input/kinetics/libraries/CH3Cl/reactions.py index cdaea10f8b..6d9bdcdb91 100644 --- a/input/kinetics/libraries/CH3Cl/reactions.py +++ b/input/kinetics/libraries/CH3Cl/reactions.py @@ -28,7 +28,7 @@ index = 0, label = "H2 <=> H + H", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.577e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 12.0, 'O=C=O': 3.8, '[C-]#[O+]': 1.9, '[H][H]': 2.5, '[He]': 0.83}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.577e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 12.0, 'O=C=O': 3.8, '[C-]#[O+]': 1.9, '[H][H]': 2.5, '[He]': 0.83}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 <=> H + H""", ) @@ -36,7 +36,7 @@ index = 1, label = "H2 + O <=> H + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(50800,'cm^3/(mol*s)'), n=2.67, Ea=(6292,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(50800,'cm^3/(mol*s)'), n=2.67, Ea=(6292,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + O <=> H + OH""", ) @@ -44,7 +44,7 @@ index = 2, label = "H2 + OH <=> H + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.38e+13,'cm^3/(mol*s)'), n=0, Ea=(6990,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.38e+13,'cm^3/(mol*s)'), n=0, Ea=(6990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + OH <=> H + H2O""", ) @@ -52,7 +52,7 @@ index = 3, label = "O + O <=> O2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 12.0, 'O=C=O': 3.8, '[Ar]': 0.83, '[C-]#[O+]': 1.9, '[H][H]': 2.5, '[He]': 0.83}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 12.0, 'O=C=O': 3.8, '[Ar]': 0.83, '[C-]#[O+]': 1.9, '[H][H]': 2.5, '[He]': 0.83}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + O <=> O2""", ) @@ -60,7 +60,7 @@ index = 4, label = "H + O2 <=> O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.14e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.14e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + O2 <=> O + OH""", ) @@ -68,7 +68,7 @@ index = 5, label = "H + OH <=> H2O", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.5e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 3.65, '[Ar]': 0.38, '[H][H]': 0.73}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.5e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 3.65, '[Ar]': 0.38, '[H][H]': 0.73}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + OH <=> H2O""", ) @@ -76,7 +76,7 @@ index = 6, label = "O + H2O <=> OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.7e+07,'cm^3/(mol*s)'), n=1.704, Ea=(14986.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.7e+07,'cm^3/(mol*s)'), n=1.704, Ea=(14986.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + H2O <=> OH + OH""", ) @@ -84,7 +84,7 @@ index = 7, label = "H + O <=> OH", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 12.0, 'O=C=O': 2.0, '[Ar]': 0.75, '[C-]#[O+]': 1.5, '[H][H]': 2.5, '[He]': 0.75}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 12.0, 'O=C=O': 2.0, '[Ar]': 0.75, '[C-]#[O+]': 1.5, '[H][H]': 2.5, '[He]': 0.75}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + O <=> OH""", ) @@ -92,7 +92,7 @@ index = 8, label = "H2O2 <=> OH + OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'N#N': 1.5, 'O': 7.65, 'O=C=O': 1.6, 'OO': 7.7, '[C-]#[O+]': 2.8, '[H][H]': 3.7, '[He]': 0.65, '[O][O]': 1.2}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'N#N': 1.5, 'O': 7.65, 'O=C=O': 1.6, 'OO': 7.7, '[C-]#[O+]': 2.8, '[H][H]': 3.7, '[He]': 0.65, '[O][O]': 1.2}), shortDesc = """The chemkin file reaction is H2O2 <=> OH + OH""", ) @@ -100,7 +100,7 @@ index = 9, label = "H + H2O2 <=> H2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + H2O2 <=> H2O + OH""", ) @@ -108,7 +108,7 @@ index = 10, label = "H + H2O2 <=> H2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.15e+10,'cm^3/(mol*s)'), n=1, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.15e+10,'cm^3/(mol*s)'), n=1, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + H2O2 <=> H2 + HO2""", ) @@ -116,7 +116,7 @@ index = 11, label = "O + H2O2 <=> OH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + H2O2 <=> OH + HO2""", ) @@ -125,7 +125,7 @@ label = "OH + H2O2 <=> H2O + HO2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7269,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7269,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + H2O2 <=> H2O + HO2""", ) @@ -133,7 +133,7 @@ index = 13, label = "H + HO2 <=> OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + HO2 <=> OH + OH""", ) @@ -141,7 +141,7 @@ index = 14, label = "H + HO2 <=> H2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1402e+10,'cm^3/(mol*s)'), n=1.083, Ea=(553.78,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1402e+10,'cm^3/(mol*s)'), n=1.083, Ea=(553.78,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + HO2 <=> H2 + O2""", ) @@ -149,7 +149,7 @@ index = 15, label = "O + HO2 <=> O2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.25e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + HO2 <=> O2 + OH""", ) @@ -158,7 +158,7 @@ label = "OH + HO2 <=> O2 + H2O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1092.96,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+14,'cm^3/(mol*s)'), n=0, Ea=(10929.6,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1092.96,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+14,'cm^3/(mol*s)'), n=0, Ea=(10929.6,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + HO2 <=> O2 + H2O""", ) @@ -167,7 +167,7 @@ label = "HO2 + HO2 <=> O2 + H2O2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(11040.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+11,'cm^3/(mol*s)'), n=0, Ea=(-1408.92,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(11040.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+11,'cm^3/(mol*s)'), n=0, Ea=(-1408.92,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", ) @@ -175,7 +175,7 @@ index = 18, label = "H + O2 <=> HO2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.65e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.74e+19,'cm^6/(mol^2*s)'), n=-1.23, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.67, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 10.0, 'O=C=O': 3.8, '[Ar]': 0.5, '[C-]#[O+]': 1.9, '[H][H]': 1.3, '[He]': 0.64}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.65e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.74e+19,'cm^6/(mol^2*s)'), n=-1.23, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.67, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 10.0, 'O=C=O': 3.8, '[Ar]': 0.5, '[C-]#[O+]': 1.9, '[H][H]': 1.3, '[He]': 0.64}), shortDesc = """The chemkin file reaction is H + O2 <=> HO2""", ) @@ -183,7 +183,7 @@ index = 19, label = "O + CO <=> CO2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.17e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.17e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0, '[He]': 0.7}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CO <=> CO2""", ) @@ -192,7 +192,7 @@ label = "OH + CO <=> H + CO2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(70150,'cm^3/(mol*s)'), n=2.053, Ea=(-355.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.8,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(70150,'cm^3/(mol*s)'), n=2.053, Ea=(-355.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.8,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CO <=> H + CO2""", ) @@ -200,7 +200,7 @@ index = 21, label = "HO2 + CO <=> OH + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CO <=> OH + CO2""", ) @@ -208,7 +208,7 @@ index = 22, label = "O2 + CO <=> O + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CO <=> O + CO2""", ) @@ -216,7 +216,7 @@ index = 23, label = "H + CO2 <=> OCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+13,'cm^3/(mol*s)'), n=0, Ea=(29000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+13,'cm^3/(mol*s)'), n=0, Ea=(29000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CO2 <=> OCHO""", ) @@ -224,7 +224,7 @@ index = 24, label = "HOCO <=> OH + CO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.003,0.0296,0.0987,0.2961,0.9869,2.9607,9.869,29.607,98.69,296.07,986.9],'atm'), arrhenius=[Arrhenius(A=(1.55e-08,'s^-1'), n=2.93, Ea=(8768,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1770,'s^-1'), n=0.34, Ea=(18076,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.02e+13,'s^-1'), n=-1.87, Ea=(22755,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.68e+18,'s^-1'), n=-3.05, Ea=(24323,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+24,'s^-1'), n=-4.63, Ea=(27067,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.54e+26,'s^-1'), n=-5.12, Ea=(27572,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.12e+28,'s^-1'), n=-5.6, Ea=(28535,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.48e+29,'s^-1'), n=-5.7, Ea=(28899,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.89e+31,'s^-1'), n=-6.19, Ea=(30518,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.74e+33,'s^-1'), n=-6.53, Ea=(32068,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.61e+33,'s^-1'), n=-6.29, Ea=(32231,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.3e+32,'s^-1'), n=-5.96, Ea=(32470,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.003,0.0296,0.0987,0.2961,0.9869,2.9607,9.869,29.607,98.69,296.07,986.9],'atm'), arrhenius=[Arrhenius(A=(1.55e-08,'s^-1'), n=2.93, Ea=(8768,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1770,'s^-1'), n=0.34, Ea=(18076,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.02e+13,'s^-1'), n=-1.87, Ea=(22755,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.68e+18,'s^-1'), n=-3.05, Ea=(24323,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+24,'s^-1'), n=-4.63, Ea=(27067,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.54e+26,'s^-1'), n=-5.12, Ea=(27572,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.12e+28,'s^-1'), n=-5.6, Ea=(28535,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.48e+29,'s^-1'), n=-5.7, Ea=(28899,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.89e+31,'s^-1'), n=-6.19, Ea=(30518,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.74e+33,'s^-1'), n=-6.53, Ea=(32068,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.61e+33,'s^-1'), n=-6.29, Ea=(32231,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.3e+32,'s^-1'), n=-5.96, Ea=(32470,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCO <=> OH + CO""", ) @@ -232,7 +232,7 @@ index = 25, label = "HOCO <=> H + CO2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.003,0.0099,0.0296,0.0987,0.2961,0.9869,2.9607,9.869,29.607,98.69,296.07,986.9],'atm'), arrhenius=[Arrhenius(A=(4.758e+18,'s^-1'), n=-3.817, Ea=(17676,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.225e+20,'s^-1'), n=-4.149, Ea=(19037,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.564e+21,'s^-1'), n=-4.434, Ea=(20325,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.107e+24,'s^-1'), n=-5.189, Ea=(22419,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.144e+29,'s^-1'), n=-6.376, Ea=(25233,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+32,'s^-1'), n=-7.037, Ea=(26662,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.069e+36,'s^-1'), n=-8.107, Ea=(29064,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.438e+36,'s^-1'), n=-8.153, Ea=(29336,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.663e+35,'s^-1'), n=-7.919, Ea=(29217,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.723e+38,'s^-1'), n=-8.506, Ea=(31273,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.007e+41,'s^-1'), n=-9.29, Ea=(33966,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.767e+36,'s^-1'), n=-7.832, Ea=(31613,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.897e+38,'s^-1'), n=-8.047, Ea=(34240,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.003,0.0099,0.0296,0.0987,0.2961,0.9869,2.9607,9.869,29.607,98.69,296.07,986.9],'atm'), arrhenius=[Arrhenius(A=(4.758e+18,'s^-1'), n=-3.817, Ea=(17676,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.225e+20,'s^-1'), n=-4.149, Ea=(19037,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.564e+21,'s^-1'), n=-4.434, Ea=(20325,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.107e+24,'s^-1'), n=-5.189, Ea=(22419,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.144e+29,'s^-1'), n=-6.376, Ea=(25233,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+32,'s^-1'), n=-7.037, Ea=(26662,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.069e+36,'s^-1'), n=-8.107, Ea=(29064,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.438e+36,'s^-1'), n=-8.153, Ea=(29336,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.663e+35,'s^-1'), n=-7.919, Ea=(29217,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.723e+38,'s^-1'), n=-8.506, Ea=(31273,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.007e+41,'s^-1'), n=-9.29, Ea=(33966,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.767e+36,'s^-1'), n=-7.832, Ea=(31613,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.897e+38,'s^-1'), n=-8.047, Ea=(34240,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCO <=> H + CO2""", ) @@ -240,7 +240,7 @@ index = 26, label = "H + CH3 <=> CH4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.27e+16,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.48e+33,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.27e+16,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.48e+33,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is H + CH3 <=> CH4""", ) @@ -248,7 +248,7 @@ index = 27, label = "H + CH4 <=> H2 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(614000,'cm^3/(mol*s)'), n=2.5, Ea=(9587,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(614000,'cm^3/(mol*s)'), n=2.5, Ea=(9587,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH4 <=> H2 + CH3""", ) @@ -256,7 +256,7 @@ index = 28, label = "O + CH4 <=> OH + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH4 <=> OH + CH3""", ) @@ -264,7 +264,7 @@ index = 29, label = "OH + CH4 <=> H2O + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(58300,'cm^3/(mol*s)'), n=2.6, Ea=(2190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(58300,'cm^3/(mol*s)'), n=2.6, Ea=(2190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH4 <=> H2O + CH3""", ) @@ -272,7 +272,7 @@ index = 30, label = "HO2 + CH4 <=> H2O2 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(11.3,'cm^3/(mol*s)'), n=3.74, Ea=(21010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(11.3,'cm^3/(mol*s)'), n=3.74, Ea=(21010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH4 <=> H2O2 + CH3""", ) @@ -280,7 +280,7 @@ index = 31, label = "CH4 + CH3O2 <=> CH3 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.96,'cm^3/(mol*s)'), n=3.77, Ea=(17810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.96,'cm^3/(mol*s)'), n=3.77, Ea=(17810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CH3O2 <=> CH3 + CH3O2H""", ) @@ -288,7 +288,7 @@ index = 32, label = "HO2 + CH3 <=> O2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(116000,'cm^3/(mol*s)'), n=2.23, Ea=(-3022,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(116000,'cm^3/(mol*s)'), n=2.23, Ea=(-3022,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3 <=> O2 + CH4""", ) @@ -296,7 +296,7 @@ index = 33, label = "CH4 + CH2 <=> CH3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CH2 <=> CH3 + CH3""", ) @@ -304,7 +304,7 @@ index = 34, label = "N2 + CH2(S) <=> N2 + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is N2 + CH2(S) <=> N2 + CH2""", ) @@ -312,7 +312,7 @@ index = 35, label = "AR + CH2(S) <=> AR + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is AR + CH2(S) <=> AR + CH2""", ) @@ -320,7 +320,7 @@ index = 36, label = "H2O + CH2(S) <=> H2O + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O + CH2(S) <=> H2O + CH2""", ) @@ -328,7 +328,7 @@ index = 37, label = "CO + CH2(S) <=> CO + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + CH2(S) <=> CO + CH2""", ) @@ -336,7 +336,7 @@ index = 38, label = "CO2 + CH2(S) <=> CO2 + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO2 + CH2(S) <=> CO2 + CH2""", ) @@ -345,7 +345,7 @@ label = "O2 + CH2(S) => H + OH + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH2(S) => H + OH + CO""", ) @@ -353,7 +353,7 @@ index = 40, label = "O2 + CH2(S) <=> H2O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH2(S) <=> H2O + CO""", ) @@ -361,7 +361,7 @@ index = 41, label = "O + CH2(S) <=> H2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2(S) <=> H2 + CO""", ) @@ -369,7 +369,7 @@ index = 42, label = "O + CH2(S) <=> H + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2(S) <=> H + HCO""", ) @@ -377,7 +377,7 @@ index = 43, label = "H2 + CH2(S) <=> H + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + CH2(S) <=> H + CH3""", ) @@ -385,7 +385,7 @@ index = 44, label = "H + CH2(S) <=> H2 + CH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH2(S) <=> H2 + CH""", ) @@ -393,7 +393,7 @@ index = 45, label = "OH + CH2(S) <=> H + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH2(S) <=> H + CH2O""", ) @@ -401,7 +401,7 @@ index = 46, label = "CO2 + CH2(S) <=> CO + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO2 + CH2(S) <=> CO + CH2O""", ) @@ -409,7 +409,7 @@ index = 47, label = "H + CH2 <=> CH3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is H + CH2 <=> CH3""", ) @@ -417,7 +417,7 @@ index = 48, label = "O2 + CH2 <=> OH + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH2 <=> OH + HCO""", ) @@ -426,7 +426,7 @@ label = "O2 + CH2 => H + H + CO2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH2 => H + H + CO2""", ) @@ -435,7 +435,7 @@ label = "O + CH2 => H + H + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2 => H + H + CO""", ) @@ -443,7 +443,7 @@ index = 51, label = "H + CH2 <=> H2 + CH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH2 <=> H2 + CH""", ) @@ -451,7 +451,7 @@ index = 52, label = "OH + CH2 <=> H2O + CH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH2 <=> H2O + CH""", ) @@ -459,7 +459,7 @@ index = 53, label = "O2 + CH <=> O + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH <=> O + HCO""", ) @@ -467,7 +467,7 @@ index = 54, label = "O + CH <=> H + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH <=> H + CO""", ) @@ -475,7 +475,7 @@ index = 55, label = "H + CH <=> H2 + C", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH <=> H2 + C""", ) @@ -483,7 +483,7 @@ index = 56, label = "OH + CH <=> H + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH <=> H + HCO""", ) @@ -491,7 +491,7 @@ index = 57, label = "H2O + CH <=> H + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.774e+16,'cm^3/(mol*s)'), n=-1.22, Ea=(23.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.774e+16,'cm^3/(mol*s)'), n=-1.22, Ea=(23.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O + CH <=> H + CH2O""", ) @@ -499,7 +499,7 @@ index = 58, label = "CO2 + CH <=> CO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(685,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(685,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO2 + CH <=> CO + HCO""", ) @@ -507,7 +507,7 @@ index = 59, label = "OH + C <=> H + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C <=> H + CO""", ) @@ -515,7 +515,7 @@ index = 60, label = "O2 + C <=> O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C <=> O + CO""", ) @@ -523,7 +523,7 @@ index = 61, label = "O2 + CH3 <=> CH3O2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(7.812e+09,'cm^3/(mol*s)'), n=0.9, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.85e+24,'cm^6/(mol^2*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1000,'K'), T1=(70,'K'), T2=(1700,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(7.812e+09,'cm^3/(mol*s)'), n=0.9, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.85e+24,'cm^6/(mol^2*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1000,'K'), T1=(70,'K'), T2=(1700,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is O2 + CH3 <=> CH3O2""", ) @@ -531,7 +531,7 @@ index = 62, label = "O2 + CH3 <=> O + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.546e+12,'cm^3/(mol*s)'), n=0, Ea=(28320,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.546e+12,'cm^3/(mol*s)'), n=0, Ea=(28320,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3 <=> O + CH3O""", ) @@ -539,7 +539,7 @@ index = 63, label = "O2 + CH3 <=> OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.641,'cm^3/(mol*s)'), n=3.283, Ea=(8105,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.641,'cm^3/(mol*s)'), n=3.283, Ea=(8105,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3 <=> OH + CH2O""", ) @@ -547,7 +547,7 @@ index = 64, label = "O + CH3 <=> H + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.54e+13,'cm^3/(mol*s)'), n=0.05, Ea=(-136,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.54e+13,'cm^3/(mol*s)'), n=0.05, Ea=(-136,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3 <=> H + CH2O""", ) @@ -555,7 +555,7 @@ index = 65, label = "OH + CH3 <=> H2O + CH2(S)", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.936e+14,'cm^3/(mol*s)'), n=-0.669, Ea=(-445.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.207e+15,'cm^3/(mol*s)'), n=-0.778, Ea=(-175.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.282e+17,'cm^3/(mol*s)'), n=-1.518, Ea=(1772,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.788e+23,'cm^3/(mol*s)'), n=-3.155, Ea=(7003,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.433e+19,'cm^3/(mol*s)'), n=-1.962, Ea=(8244,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.936e+14,'cm^3/(mol*s)'), n=-0.669, Ea=(-445.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.207e+15,'cm^3/(mol*s)'), n=-0.778, Ea=(-175.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.282e+17,'cm^3/(mol*s)'), n=-1.518, Ea=(1772,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.788e+23,'cm^3/(mol*s)'), n=-3.155, Ea=(7003,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.433e+19,'cm^3/(mol*s)'), n=-1.962, Ea=(8244,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3 <=> H2O + CH2(S)""", ) @@ -563,7 +563,7 @@ index = 66, label = "OH + CH3 <=> H2 + CH2O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(350200,'cm^3/(mol*s)'), n=1.441, Ea=(-3244,'cal/mol'), T0=(1,'K')), Arrhenius(A=(885400,'cm^3/(mol*s)'), n=1.327, Ea=(-2975,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+07,'cm^3/(mol*s)'), n=0.973, Ea=(-2010,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.374e+09,'cm^3/(mol*s)'), n=0.287, Ea=(280,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.494e+18,'cm^3/(mol*s)'), n=-2.199, Ea=(9769,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(350200,'cm^3/(mol*s)'), n=1.441, Ea=(-3244,'cal/mol'), T0=(1,'K')), Arrhenius(A=(885400,'cm^3/(mol*s)'), n=1.327, Ea=(-2975,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+07,'cm^3/(mol*s)'), n=0.973, Ea=(-2010,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.374e+09,'cm^3/(mol*s)'), n=0.287, Ea=(280,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.494e+18,'cm^3/(mol*s)'), n=-2.199, Ea=(9769,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3 <=> H2 + CH2O""", ) @@ -571,7 +571,7 @@ index = 67, label = "OH + CH3 <=> H + CH2OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.621e+10,'cm^3/(mol*s)'), n=0.965, Ea=(3214,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.807e+10,'cm^3/(mol*s)'), n=0.95, Ea=(3247,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.686e+10,'cm^3/(mol*s)'), n=0.833, Ea=(3566,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.525e+13,'cm^3/(mol*s)'), n=0.134, Ea=(5641,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.59e+14,'cm^3/(mol*s)'), n=-0.186, Ea=(8601,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.621e+10,'cm^3/(mol*s)'), n=0.965, Ea=(3214,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.807e+10,'cm^3/(mol*s)'), n=0.95, Ea=(3247,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.686e+10,'cm^3/(mol*s)'), n=0.833, Ea=(3566,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.525e+13,'cm^3/(mol*s)'), n=0.134, Ea=(5641,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.59e+14,'cm^3/(mol*s)'), n=-0.186, Ea=(8601,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3 <=> H + CH2OH""", ) @@ -579,7 +579,7 @@ index = 68, label = "OH + CH3 <=> H + CH3O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.186e+09,'cm^3/(mol*s)'), n=1.016, Ea=(11940,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.188e+09,'cm^3/(mol*s)'), n=1.016, Ea=(11940,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.23e+09,'cm^3/(mol*s)'), n=1.011, Ea=(11950,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.798e+09,'cm^3/(mol*s)'), n=0.965, Ea=(12060,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.242e+10,'cm^3/(mol*s)'), n=0.551, Ea=(13070,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.186e+09,'cm^3/(mol*s)'), n=1.016, Ea=(11940,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.188e+09,'cm^3/(mol*s)'), n=1.016, Ea=(11940,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.23e+09,'cm^3/(mol*s)'), n=1.011, Ea=(11950,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.798e+09,'cm^3/(mol*s)'), n=0.965, Ea=(12060,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.242e+10,'cm^3/(mol*s)'), n=0.551, Ea=(13070,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3 <=> H + CH3O""", ) @@ -587,7 +587,7 @@ index = 69, label = "OH + CH3 <=> H2O + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(42930,'cm^3/(mol*s)'), n=2.568, Ea=(3997.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(42930,'cm^3/(mol*s)'), n=2.568, Ea=(3997.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3 <=> H2O + CH2""", ) @@ -595,7 +595,7 @@ index = 70, label = "HO2 + CH3 <=> OH + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0.269, Ea=(-687.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0.269, Ea=(-687.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3 <=> OH + CH3O""", ) @@ -603,7 +603,7 @@ index = 71, label = "O + CH3O2 <=> O2 + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3O2 <=> O2 + CH3O""", ) @@ -611,7 +611,7 @@ index = 72, label = "H + CH3O2 <=> OH + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3O2 <=> OH + CH3O""", ) @@ -619,7 +619,7 @@ index = 73, label = "OH + CH3O2 <=> O2 + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3O2 <=> O2 + CH3OH""", ) @@ -627,7 +627,7 @@ index = 74, label = "HO2 + CH3O2 <=> O2 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.47e+11,'cm^3/(mol*s)'), n=0, Ea=(-1570,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.47e+11,'cm^3/(mol*s)'), n=0, Ea=(-1570,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3O2 <=> O2 + CH3O2H""", ) @@ -635,7 +635,7 @@ index = 75, label = "H2O2 + CH3O2 <=> HO2 + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(9936,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(9936,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + CH3O2 <=> HO2 + CH3O2H""", ) @@ -643,7 +643,7 @@ index = 76, label = "CH3 + CH3O2 <=> CH3O + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.08e+12,'cm^3/(mol*s)'), n=0, Ea=(-1411,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.08e+12,'cm^3/(mol*s)'), n=0, Ea=(-1411,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3O2 <=> CH3O + CH3O""", ) @@ -652,7 +652,7 @@ label = "CH3O2 + CH3O2 => O2 + CH3OH + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.11e+14,'cm^3/(mol*s)'), n=-1.61, Ea=(-1051,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.11e+14,'cm^3/(mol*s)'), n=-1.61, Ea=(-1051,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH3O2 => O2 + CH3OH + CH2O""", ) @@ -661,7 +661,7 @@ label = "CH3O2 + CH3O2 => O2 + CH3O + CH3O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+16,'cm^3/(mol*s)'), n=-1.61, Ea=(1860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH3O2 => O2 + CH3O + CH3O""", ) @@ -669,7 +669,7 @@ index = 79, label = "H2 + CH3O2 <=> H + CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(26030,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(26030,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + CH3O2 <=> H + CH3O2H""", ) @@ -677,7 +677,7 @@ index = 80, label = "CH3O2H <=> OH + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.31e+14,'s^-1'), n=0, Ea=(42300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.31e+14,'s^-1'), n=0, Ea=(42300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2H <=> OH + CH3O""", ) @@ -685,7 +685,7 @@ index = 81, label = "CH3OH <=> OH + CH3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.084e+18,'s^-1'), n=-0.615, Ea=(92540.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+43,'cm^3/(mol*s)'), n=-6.995, Ea=(97992.2,'cal/mol'), T0=(1,'K')), alpha=-0.4748, T3=(35580,'K'), T1=(1116,'K'), T2=(9023,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.084e+18,'s^-1'), n=-0.615, Ea=(92540.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+43,'cm^3/(mol*s)'), n=-6.995, Ea=(97992.2,'cal/mol'), T0=(1,'K')), alpha=-0.4748, T3=(35580,'K'), T1=(1116,'K'), T2=(9023,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3OH <=> OH + CH3""", ) @@ -693,7 +693,7 @@ index = 82, label = "CH3OH <=> H2O + CH2(S)", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.121e+18,'s^-1'), n=-1.017, Ea=(91712,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.43e+47,'cm^3/(mol*s)'), n=-8.227, Ea=(99417.1,'cal/mol'), T0=(1,'K')), alpha=2.545, T3=(3290,'K'), T1=(47320,'K'), T2=(47110,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.121e+18,'s^-1'), n=-1.017, Ea=(91712,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.43e+47,'cm^3/(mol*s)'), n=-8.227, Ea=(99417.1,'cal/mol'), T0=(1,'K')), alpha=2.545, T3=(3290,'K'), T1=(47320,'K'), T2=(47110,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3OH <=> H2O + CH2(S)""", ) @@ -701,7 +701,7 @@ index = 83, label = "CH3OH <=> H + CH2OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(0.007896,'s^-1'), n=5.038, Ea=(84467.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.39e+42,'cm^3/(mol*s)'), n=-7.244, Ea=(105230,'cal/mol'), T0=(1,'K')), alpha=-73.91, T3=(37050,'K'), T1=(41500,'K'), T2=(5220,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(0.007896,'s^-1'), n=5.038, Ea=(84467.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.39e+42,'cm^3/(mol*s)'), n=-7.244, Ea=(105230,'cal/mol'), T0=(1,'K')), alpha=-73.91, T3=(37050,'K'), T1=(41500,'K'), T2=(5220,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3OH <=> H + CH2OH""", ) @@ -709,7 +709,7 @@ index = 84, label = "H + CH3OH <=> H2 + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(199000,'cm^3/(mol*s)'), n=2.56, Ea=(10300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(199000,'cm^3/(mol*s)'), n=2.56, Ea=(10300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3OH <=> H2 + CH3O""", ) @@ -717,7 +717,7 @@ index = 85, label = "H + CH3OH <=> H2 + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(307000,'cm^3/(mol*s)'), n=2.55, Ea=(5440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(307000,'cm^3/(mol*s)'), n=2.55, Ea=(5440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3OH <=> H2 + CH2OH""", ) @@ -725,7 +725,7 @@ index = 86, label = "O + CH3OH <=> OH + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(38800,'cm^3/(mol*s)'), n=2.5, Ea=(3080,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(38800,'cm^3/(mol*s)'), n=2.5, Ea=(3080,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3OH <=> OH + CH3O""", ) @@ -733,7 +733,7 @@ index = 87, label = "O + CH3OH <=> OH + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3080,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3080,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3OH <=> OH + CH2OH""", ) @@ -741,7 +741,7 @@ index = 88, label = "OH + CH3OH <=> H2O + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(150,'cm^3/(mol*s)'), n=3.03, Ea=(-763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(150,'cm^3/(mol*s)'), n=3.03, Ea=(-763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3OH <=> H2O + CH3O""", ) @@ -749,7 +749,7 @@ index = 89, label = "OH + CH3OH <=> H2O + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(30800,'cm^3/(mol*s)'), n=2.65, Ea=(-806.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(30800,'cm^3/(mol*s)'), n=2.65, Ea=(-806.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3OH <=> H2O + CH2OH""", ) @@ -757,7 +757,7 @@ index = 90, label = "O2 + CH3OH <=> HO2 + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(35800,'cm^3/(mol*s)'), n=2.27, Ea=(42764.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(35800,'cm^3/(mol*s)'), n=2.27, Ea=(42764.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3OH <=> HO2 + CH3O""", ) @@ -765,7 +765,7 @@ index = 91, label = "O2 + CH3OH <=> HO2 + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(358000,'cm^3/(mol*s)'), n=2.27, Ea=(42764.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(358000,'cm^3/(mol*s)'), n=2.27, Ea=(42764.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3OH <=> HO2 + CH2OH""", ) @@ -773,7 +773,7 @@ index = 92, label = "HO2 + CH3OH <=> H2O2 + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.22e+12,'cm^3/(mol*s)'), n=0, Ea=(20070.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.22e+12,'cm^3/(mol*s)'), n=0, Ea=(20070.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3OH <=> H2O2 + CH3O""", ) @@ -781,7 +781,7 @@ index = 93, label = "HO2 + CH3OH <=> H2O2 + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.26e+13,'cm^3/(mol*s)'), n=0, Ea=(18782.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.26e+13,'cm^3/(mol*s)'), n=0, Ea=(18782.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3OH <=> H2O2 + CH2OH""", ) @@ -789,7 +789,7 @@ index = 94, label = "CH3 + CH3OH <=> CH4 + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.213,'cm^3/(mol*s)'), n=3.953, Ea=(7055.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.213,'cm^3/(mol*s)'), n=3.953, Ea=(7055.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3OH <=> CH4 + CH2OH""", ) @@ -797,7 +797,7 @@ index = 95, label = "CH3 + CH3OH <=> CH4 + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3220,'cm^3/(mol*s)'), n=2.425, Ea=(8579.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3220,'cm^3/(mol*s)'), n=2.425, Ea=(8579.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3OH <=> CH4 + CH3O""", ) @@ -805,7 +805,7 @@ index = 96, label = "CH3OH + HCO <=> CH2OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1800,'cm^3/(mol*s)'), n=2.9, Ea=(13110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1800,'cm^3/(mol*s)'), n=2.9, Ea=(13110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + HCO <=> CH2OH + CH2O""", ) @@ -813,7 +813,7 @@ index = 97, label = "CH3OH + CH3O <=> CH3OH + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(4074,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(4074,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH3O <=> CH3OH + CH2OH""", ) @@ -821,7 +821,7 @@ index = 98, label = "CH3O2 + CH3OH <=> CH3O2H + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(13710,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(13710,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH3OH <=> CH3O2H + CH2OH""", ) @@ -830,7 +830,7 @@ label = "O2 + CH2OH <=> HO2 + CH2O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.51e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.41e+14,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.51e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.41e+14,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH2OH <=> HO2 + CH2O""", ) @@ -838,7 +838,7 @@ index = 100, label = "H + CH2OH <=> H2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH2OH <=> H2 + CH2O""", ) @@ -846,7 +846,7 @@ index = 101, label = "HO2 + CH2OH <=> H2O2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH2OH <=> H2O2 + CH2O""", ) @@ -854,7 +854,7 @@ index = 102, label = "CH2OH + HCO <=> CH2O + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + HCO <=> CH2O + CH2O""", ) @@ -862,7 +862,7 @@ index = 103, label = "CH2OH + HCO <=> CO + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + HCO <=> CO + CH3OH""", ) @@ -870,7 +870,7 @@ index = 104, label = "CH3O + CH2OH <=> CH3OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH2OH <=> CH3OH + CH2O""", ) @@ -878,7 +878,7 @@ index = 105, label = "OH + CH2OH <=> H2O + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH2OH <=> H2O + CH2O""", ) @@ -886,7 +886,7 @@ index = 106, label = "O + CH2OH <=> OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2OH <=> OH + CH2O""", ) @@ -894,7 +894,7 @@ index = 107, label = "CH2OH + CH2OH <=> CH3OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CH2OH <=> CH3OH + CH2O""", ) @@ -902,7 +902,7 @@ index = 108, label = "O2 + CH3O <=> HO2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.38e-19,'cm^3/(mol*s)'), n=9.5, Ea=(-5501,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.38e-19,'cm^3/(mol*s)'), n=9.5, Ea=(-5501,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3O <=> HO2 + CH2O""", ) @@ -910,7 +910,7 @@ index = 109, label = "H + CH3O <=> H2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3O <=> H2 + CH2O""", ) @@ -918,7 +918,7 @@ index = 110, label = "HO2 + CH3O <=> H2O2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3O <=> H2O2 + CH2O""", ) @@ -926,7 +926,7 @@ index = 111, label = "CH3 + CH3O <=> CH4 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3O <=> CH4 + CH2O""", ) @@ -934,7 +934,7 @@ index = 112, label = "CH3O + CH3O <=> CH3OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH3O <=> CH3OH + CH2O""", ) @@ -942,7 +942,7 @@ index = 113, label = "H + HCO <=> CH2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is H + HCO <=> CH2O""", ) @@ -950,7 +950,7 @@ index = 114, label = "H2 + CO <=> CH2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84348,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84348,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is H2 + CO <=> CH2O""", ) @@ -958,7 +958,7 @@ index = 115, label = "O2 + CH2O <=> HO2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.07e+15,'cm^3/(mol*s)'), n=0, Ea=(53420,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.07e+15,'cm^3/(mol*s)'), n=0, Ea=(53420,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH2O <=> HO2 + HCO""", ) @@ -966,7 +966,7 @@ index = 116, label = "O + CH2O <=> OH + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.26e+09,'cm^3/(mol*s)'), n=1.15, Ea=(2260,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.26e+09,'cm^3/(mol*s)'), n=1.15, Ea=(2260,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2O <=> OH + HCO""", ) @@ -974,7 +974,7 @@ index = 117, label = "H + CH2O <=> H2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.74e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.74e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH2O <=> H2 + HCO""", ) @@ -982,7 +982,7 @@ index = 118, label = "OH + CH2O <=> H2O + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.82e+07,'cm^3/(mol*s)'), n=1.63, Ea=(-1055,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.82e+07,'cm^3/(mol*s)'), n=1.63, Ea=(-1055,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH2O <=> H2O + HCO""", ) @@ -990,7 +990,7 @@ index = 119, label = "HO2 + CH2O <=> H2O2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(18800,'cm^3/(mol*s)'), n=2.7, Ea=(11520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(18800,'cm^3/(mol*s)'), n=2.7, Ea=(11520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH2O <=> H2O2 + HCO""", ) @@ -998,7 +998,7 @@ index = 120, label = "CH3 + CH2O <=> CH4 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(38.3,'cm^3/(mol*s)'), n=3.36, Ea=(4312,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(38.3,'cm^3/(mol*s)'), n=3.36, Ea=(4312,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2O <=> CH4 + HCO""", ) @@ -1006,7 +1006,7 @@ index = 121, label = "CH2O + OCHO <=> HCO + HOCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(13600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(13600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + OCHO <=> HCO + HOCHO""", ) @@ -1014,7 +1014,7 @@ index = 122, label = "CH3O + CH2O <=> CH3OH + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(2294,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(2294,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH2O <=> CH3OH + HCO""", ) @@ -1022,7 +1022,7 @@ index = 123, label = "CH3O2 + CH2O <=> CH3O2H + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.99e+12,'cm^3/(mol*s)'), n=0, Ea=(11660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.99e+12,'cm^3/(mol*s)'), n=0, Ea=(11660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH2O <=> CH3O2H + HCO""", ) @@ -1030,7 +1030,7 @@ index = 124, label = "HCO <=> H + CO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0.66, Ea=(14870,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0.66, Ea=(14870,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO <=> H + CO""", ) @@ -1038,7 +1038,7 @@ index = 125, label = "O2 + HCO <=> HO2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.58e+12,'cm^3/(mol*s)'), n=0, Ea=(410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.58e+12,'cm^3/(mol*s)'), n=0, Ea=(410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + HCO <=> HO2 + CO""", ) @@ -1046,7 +1046,7 @@ index = 126, label = "O + HCO <=> OH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + HCO <=> OH + CO""", ) @@ -1054,7 +1054,7 @@ index = 127, label = "H + HCO <=> H2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + HCO <=> H2 + CO""", ) @@ -1062,7 +1062,7 @@ index = 128, label = "OH + HCO <=> H2O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + HCO <=> H2O + CO""", ) @@ -1070,7 +1070,7 @@ index = 129, label = "CH3 + HCO <=> CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HCO <=> CO + CH4""", ) @@ -1078,7 +1078,7 @@ index = 130, label = "HCO + HCO <=> CO + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + HCO <=> CO + CH2O""", ) @@ -1086,7 +1086,7 @@ index = 131, label = "O + HCO <=> H + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + HCO <=> H + CO2""", ) @@ -1095,7 +1095,7 @@ label = "HO2 + HCO => H + OH + CO2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + HCO => H + OH + CO2""", ) @@ -1104,7 +1104,7 @@ label = "HCO + HCO => H2 + CO + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + HCO => H2 + CO + CO""", ) @@ -1112,7 +1112,7 @@ index = 134, label = "H + CH2O <=> CH2OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is H + CH2O <=> CH2OH""", ) @@ -1120,7 +1120,7 @@ index = 135, label = "CH3O <=> H + CH2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.8e+13,'s^-1'), n=0, Ea=(26170,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.87e+25,'cm^3/(mol*s)'), n=-3, Ea=(24307,'cal/mol'), T0=(1,'K')), alpha=0.9, T3=(2500,'K'), T1=(1300,'K'), T2=(1e+99,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.8e+13,'s^-1'), n=0, Ea=(26170,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.87e+25,'cm^3/(mol*s)'), n=-3, Ea=(24307,'cal/mol'), T0=(1,'K')), alpha=0.9, T3=(2500,'K'), T1=(1300,'K'), T2=(1e+99,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3O <=> H + CH2O""", ) @@ -1128,7 +1128,7 @@ index = 136, label = "HOCHO <=> H2O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+12,'s^-1'), n=0, Ea=(60470,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.45e+12,'s^-1'), n=0, Ea=(60470,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO <=> H2O + CO""", ) @@ -1136,7 +1136,7 @@ index = 137, label = "HOCHO <=> H2 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.95e+09,'s^-1'), n=0, Ea=(48520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.95e+09,'s^-1'), n=0, Ea=(48520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO <=> H2 + CO2""", ) @@ -1144,7 +1144,7 @@ index = 138, label = "HO2 + OCHO <=> O2 + HOCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+10,'cm^3/(mol*s)'), n=0, Ea=(-3275,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+10,'cm^3/(mol*s)'), n=0, Ea=(-3275,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + OCHO <=> O2 + HOCHO""", ) @@ -1152,7 +1152,7 @@ index = 139, label = "H2O2 + OCHO <=> HO2 + HOCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + OCHO <=> HO2 + HOCHO""", ) @@ -1161,7 +1161,7 @@ label = "H + HOCHO => H2 + H + CO2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.24e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4868,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.24e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4868,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + HOCHO => H2 + H + CO2""", ) @@ -1170,7 +1170,7 @@ label = "H + HOCHO => H2 + OH + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(2988,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(2988,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + HOCHO => H2 + OH + CO""", ) @@ -1179,7 +1179,7 @@ label = "O + HOCHO => OH + OH + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.77e+18,'cm^3/(mol*s)'), n=-1.9, Ea=(2975,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.77e+18,'cm^3/(mol*s)'), n=-1.9, Ea=(2975,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + HOCHO => OH + OH + CO""", ) @@ -1188,7 +1188,7 @@ label = "OH + HOCHO => H + H2O + CO2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.62e+06,'cm^3/(mol*s)'), n=2.06, Ea=(916,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.62e+06,'cm^3/(mol*s)'), n=2.06, Ea=(916,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + HOCHO => H + H2O + CO2""", ) @@ -1197,7 +1197,7 @@ label = "OH + HOCHO => H2O + OH + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.85e+07,'cm^3/(mol*s)'), n=1.51, Ea=(-962,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.85e+07,'cm^3/(mol*s)'), n=1.51, Ea=(-962,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + HOCHO => H2O + OH + CO""", ) @@ -1206,7 +1206,7 @@ label = "CH3 + HOCHO => OH + CO + CH4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.9e-07,'cm^3/(mol*s)'), n=5.8, Ea=(2200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e-07,'cm^3/(mol*s)'), n=5.8, Ea=(2200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HOCHO => OH + CO + CH4""", ) @@ -1215,7 +1215,7 @@ label = "HO2 + HOCHO => OH + H2O2 + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + HOCHO => OH + H2O2 + CO""", ) @@ -1223,7 +1223,7 @@ index = 147, label = "OH + OCHO <=> HO2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + OCHO <=> HO2CHO""", ) @@ -1231,7 +1231,7 @@ index = 148, label = "CH3 + CH3 <=> C2H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.277e+15,'cm^3/(mol*s)'), n=-0.69, Ea=(174.9,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.05e+31,'cm^6/(mol^2*s)'), n=-3.75, Ea=(981.6,'cal/mol'), T0=(1,'K')), T3=(570,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.277e+15,'cm^3/(mol*s)'), n=-0.69, Ea=(174.9,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.05e+31,'cm^6/(mol^2*s)'), n=-3.75, Ea=(981.6,'cal/mol'), T0=(1,'K')), T3=(570,'K'), T1=(1e+30,'K'), T2=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + CH3 <=> C2H6""", ) @@ -1239,7 +1239,7 @@ index = 149, label = "H + C2H5 <=> C2H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.842, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.842, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is H + C2H5 <=> C2H6""", ) @@ -1247,7 +1247,7 @@ index = 150, label = "O2 + C2H6 <=> HO2 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(51870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(51870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H6 <=> HO2 + C2H5""", ) @@ -1255,7 +1255,7 @@ index = 151, label = "O + C2H6 <=> OH + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.55e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.55e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H6 <=> OH + C2H5""", ) @@ -1263,7 +1263,7 @@ index = 152, label = "H + C2H6 <=> H2 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H6 <=> H2 + C2H5""", ) @@ -1271,7 +1271,7 @@ index = 153, label = "OH + C2H6 <=> H2O + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.48e+07,'cm^3/(mol*s)'), n=1.9, Ea=(950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.48e+07,'cm^3/(mol*s)'), n=1.9, Ea=(950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H6 <=> H2O + C2H5""", ) @@ -1279,7 +1279,7 @@ index = 154, label = "HO2 + C2H6 <=> H2O2 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.61, Ea=(16920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.61, Ea=(16920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H6 <=> H2O2 + C2H5""", ) @@ -1287,7 +1287,7 @@ index = 155, label = "CH + C2H6 <=> CH2 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(-260,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(-260,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + C2H6 <=> CH2 + C2H5""", ) @@ -1295,7 +1295,7 @@ index = 156, label = "CH2(S) + C2H6 <=> CH3 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + C2H6 <=> CH3 + C2H5""", ) @@ -1303,7 +1303,7 @@ index = 157, label = "CH3 + C2H6 <=> CH4 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000555,'cm^3/(mol*s)'), n=4.72, Ea=(3231,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.000555,'cm^3/(mol*s)'), n=4.72, Ea=(3231,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H6 <=> CH4 + C2H5""", ) @@ -1311,7 +1311,7 @@ index = 158, label = "CH3O + C2H6 <=> CH3OH + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(7090,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(7090,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C2H6 <=> CH3OH + C2H5""", ) @@ -1319,7 +1319,7 @@ index = 159, label = "CH3O2 + C2H6 <=> CH3O2H + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(19.4,'cm^3/(mol*s)'), n=3.64, Ea=(17100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(19.4,'cm^3/(mol*s)'), n=3.64, Ea=(17100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C2H6 <=> CH3O2H + C2H5""", ) @@ -1327,7 +1327,7 @@ index = 160, label = "C2H6 + C2H5O2 <=> C2H5 + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.6,'cm^3/(mol*s)'), n=3.76, Ea=(17200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.6,'cm^3/(mol*s)'), n=3.76, Ea=(17200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + C2H5O2 <=> C2H5 + C2H5O2H""", ) @@ -1335,7 +1335,7 @@ index = 161, label = "H + C2H4 <=> C2H5", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.569e+08,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.42e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(-9147,'K'), T2=(152.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.569e+08,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.42e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(-9147,'K'), T2=(152.4,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is H + C2H4 <=> C2H5""", ) @@ -1343,7 +1343,7 @@ index = 162, label = "H + C2H5 <=> H2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H5 <=> H2 + C2H4""", ) @@ -1351,7 +1351,7 @@ index = 163, label = "C2H4 + C2H4 <=> C2H5 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.82e+14,'cm^3/(mol*s)'), n=0, Ea=(71530,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.82e+14,'cm^3/(mol*s)'), n=0, Ea=(71530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C2H4 <=> C2H5 + C2H3""", ) @@ -1359,7 +1359,7 @@ index = 164, label = "CH3 + C2H5 <=> CH4 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(11800,'cm^3/(mol*s)'), n=2.45, Ea=(-2921,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(11800,'cm^3/(mol*s)'), n=2.45, Ea=(-2921,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H5 <=> CH4 + C2H4""", ) @@ -1367,7 +1367,7 @@ index = 165, label = "O + C2H5 <=> H + CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H5 <=> H + CH3CHO""", ) @@ -1375,7 +1375,7 @@ index = 166, label = "HO2 + C2H5 <=> OH + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H5 <=> OH + C2H5O""", ) @@ -1383,7 +1383,7 @@ index = 167, label = "CH3O2 + C2H5 <=> CH3O + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C2H5 <=> CH3O + C2H5O""", ) @@ -1391,7 +1391,7 @@ index = 168, label = "CH3 + CH3 <=> H + C2H5", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.74e+12,'cm^3/(mol*s)'), n=0.105, Ea=(10664.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.57e+13,'cm^3/(mol*s)'), n=-0.096, Ea=(11406.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.1e+14,'cm^3/(mol*s)'), n=-0.362, Ea=(13372.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.15e+10,'cm^3/(mol*s)'), n=0.885, Ea=(13532.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(103.2,'cm^3/(mol*s)'), n=3.23, Ea=(11236.1,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.74e+12,'cm^3/(mol*s)'), n=0.105, Ea=(10664.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.57e+13,'cm^3/(mol*s)'), n=-0.096, Ea=(11406.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.1e+14,'cm^3/(mol*s)'), n=-0.362, Ea=(13372.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.15e+10,'cm^3/(mol*s)'), n=0.885, Ea=(13532.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(103.2,'cm^3/(mol*s)'), n=3.23, Ea=(11236.1,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", ) @@ -1399,7 +1399,7 @@ index = 169, label = "O2 + C2H5 <=> C2H5O2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(3.398e+53,'cm^3/(mol*s)'), n=-13.9, Ea=(9279,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.362e+59,'cm^3/(mol*s)'), n=-15.28, Ea=(14240,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.262e+60,'cm^3/(mol*s)'), n=-14.91, Ea=(16240,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(3.398e+53,'cm^3/(mol*s)'), n=-13.9, Ea=(9279,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.362e+59,'cm^3/(mol*s)'), n=-15.28, Ea=(14240,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.262e+60,'cm^3/(mol*s)'), n=-14.91, Ea=(16240,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H5 <=> C2H5O2""", ) @@ -1407,7 +1407,7 @@ index = 170, label = "O2 + C2H5 <=> C2H4O2H", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(2.103e+34,'cm^3/(mol*s)'), n=-9.01, Ea=(5444,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.884e+33,'cm^3/(mol*s)'), n=-8.31, Ea=(7710,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.705e+45,'cm^3/(mol*s)'), n=-11.49, Ea=(14590,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(2.103e+34,'cm^3/(mol*s)'), n=-9.01, Ea=(5444,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.884e+33,'cm^3/(mol*s)'), n=-8.31, Ea=(7710,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.705e+45,'cm^3/(mol*s)'), n=-11.49, Ea=(14590,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H5 <=> C2H4O2H""", ) @@ -1415,7 +1415,7 @@ index = 171, label = "O2 + C2H5 <=> HO2 + C2H4", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(2.094e+09,'cm^3/(mol*s)'), n=0.49, Ea=(-391.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.843e+07,'cm^3/(mol*s)'), n=1.13, Ea=(-720.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.561e+14,'cm^3/(mol*s)'), n=-1.01, Ea=(4749,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(2.094e+09,'cm^3/(mol*s)'), n=0.49, Ea=(-391.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.843e+07,'cm^3/(mol*s)'), n=1.13, Ea=(-720.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.561e+14,'cm^3/(mol*s)'), n=-1.01, Ea=(4749,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H5 <=> HO2 + C2H4""", ) @@ -1423,7 +1423,7 @@ index = 172, label = "O2 + C2H5 <=> OH + C2H4O1-2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(1303,'cm^3/(mol*s)'), n=1.93, Ea=(-502.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(243.8,'cm^3/(mol*s)'), n=2.18, Ea=(-62.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.621e+09,'cm^3/(mol*s)'), n=0.15, Ea=(5409,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(1303,'cm^3/(mol*s)'), n=1.93, Ea=(-502.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(243.8,'cm^3/(mol*s)'), n=2.18, Ea=(-62.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.621e+09,'cm^3/(mol*s)'), n=0.15, Ea=(5409,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H5 <=> OH + C2H4O1-2""", ) @@ -1431,7 +1431,7 @@ index = 173, label = "O2 + C2H5 <=> OH + CH3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(4.908e-06,'cm^3/(mol*s)'), n=4.76, Ea=(254.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.06803,'cm^3/(mol*s)'), n=3.57, Ea=(2643,'cal/mol'), T0=(1,'K')), Arrhenius(A=(826.5,'cm^3/(mol*s)'), n=2.41, Ea=(5285,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(4.908e-06,'cm^3/(mol*s)'), n=4.76, Ea=(254.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.06803,'cm^3/(mol*s)'), n=3.57, Ea=(2643,'cal/mol'), T0=(1,'K')), Arrhenius(A=(826.5,'cm^3/(mol*s)'), n=2.41, Ea=(5285,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H5 <=> OH + CH3CHO""", ) @@ -1439,7 +1439,7 @@ index = 174, label = "C2H4O2H <=> C2H5O2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(2.653e-16,'s^-1'), n=6.96, Ea=(2396,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.064e+41,'s^-1'), n=-10.1, Ea=(26030,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.203e+36,'s^-1'), n=-8.13, Ea=(27020,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(2.653e-16,'s^-1'), n=6.96, Ea=(2396,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.064e+41,'s^-1'), n=-10.1, Ea=(26030,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.203e+36,'s^-1'), n=-8.13, Ea=(27020,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O2H <=> C2H5O2""", ) @@ -1447,7 +1447,7 @@ index = 175, label = "C2H5O2 <=> OH + CH3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(1.237e+35,'s^-1'), n=-9.42, Ea=(36360,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.687e+36,'s^-1'), n=-9.22, Ea=(38700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.52e+41,'s^-1'), n=-10.2, Ea=(43710,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(1.237e+35,'s^-1'), n=-9.42, Ea=(36360,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.687e+36,'s^-1'), n=-9.22, Ea=(38700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.52e+41,'s^-1'), n=-10.2, Ea=(43710,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 <=> OH + CH3CHO""", ) @@ -1455,7 +1455,7 @@ index = 176, label = "C2H5O2 <=> HO2 + C2H4", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(1.782e+32,'s^-1'), n=-7.1, Ea=(32840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.701e+37,'s^-1'), n=-8.47, Ea=(35840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.98e+38,'s^-1'), n=-8.46, Ea=(37900,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(1.782e+32,'s^-1'), n=-7.1, Ea=(32840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.701e+37,'s^-1'), n=-8.47, Ea=(35840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.98e+38,'s^-1'), n=-8.46, Ea=(37900,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 <=> HO2 + C2H4""", ) @@ -1463,7 +1463,7 @@ index = 177, label = "C2H5O2 <=> OH + C2H4O1-2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(5.778e+45,'s^-1'), n=-11.9, Ea=(4112,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.916e+43,'s^-1'), n=-10.75, Ea=(42400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.965e+43,'s^-1'), n=-10.46, Ea=(45580,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(5.778e+45,'s^-1'), n=-11.9, Ea=(4112,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.916e+43,'s^-1'), n=-10.75, Ea=(42400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.965e+43,'s^-1'), n=-10.46, Ea=(45580,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 <=> OH + C2H4O1-2""", ) @@ -1471,7 +1471,7 @@ index = 178, label = "C2H4O2H <=> OH + C2H4O1-2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(8.959e+38,'s^-1'), n=-9.4, Ea=(20660,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.224e+37,'s^-1'), n=-8.32, Ea=(21460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.848e+30,'s^-1'), n=-6.08, Ea=(20660,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(8.959e+38,'s^-1'), n=-9.4, Ea=(20660,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.224e+37,'s^-1'), n=-8.32, Ea=(21460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.848e+30,'s^-1'), n=-6.08, Ea=(20660,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O2H <=> OH + C2H4O1-2""", ) @@ -1479,7 +1479,7 @@ index = 179, label = "C2H4O2H <=> HO2 + C2H4", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(3.918e+40,'s^-1'), n=-10.2, Ea=(22250,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.825e+40,'s^-1'), n=-9.61, Ea=(23840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.98e+34,'s^-1'), n=-7.25, Ea=(23250,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(3.918e+40,'s^-1'), n=-10.2, Ea=(22250,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.825e+40,'s^-1'), n=-9.61, Ea=(23840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.98e+34,'s^-1'), n=-7.25, Ea=(23250,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O2H <=> HO2 + C2H4""", ) @@ -1487,7 +1487,7 @@ index = 180, label = "C2H4O2H <=> OH + CH3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(5.819e+26,'s^-1'), n=-7.97, Ea=(20860,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.52e+34,'s^-1'), n=-9.88, Ea=(26230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.188e+34,'s^-1'), n=-9.02, Ea=(29210,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(5.819e+26,'s^-1'), n=-7.97, Ea=(20860,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.52e+34,'s^-1'), n=-9.88, Ea=(26230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.188e+34,'s^-1'), n=-9.02, Ea=(29210,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O2H <=> OH + CH3CHO""", ) @@ -1495,7 +1495,7 @@ index = 181, label = "H2 + C2H5O2 <=> H + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(26030,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(26030,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + C2H5O2 <=> H + C2H5O2H""", ) @@ -1503,7 +1503,7 @@ index = 182, label = "HO2 + C2H5O2 <=> O2 + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-3275,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-3275,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H5O2 <=> O2 + C2H5O2H""", ) @@ -1511,7 +1511,7 @@ index = 183, label = "CH2O + C2H5O2 <=> HCO + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.99e+12,'cm^3/(mol*s)'), n=0, Ea=(11660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.99e+12,'cm^3/(mol*s)'), n=0, Ea=(11660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + C2H5O2 <=> HCO + C2H5O2H""", ) @@ -1519,7 +1519,7 @@ index = 184, label = "CH4 + C2H5O2 <=> CH3 + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0, Ea=(18480,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0, Ea=(18480,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + C2H5O2 <=> CH3 + C2H5O2H""", ) @@ -1527,7 +1527,7 @@ index = 185, label = "CH3OH + C2H5O2 <=> CH2OH + C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(13710,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(13710,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C2H5O2 <=> CH2OH + C2H5O2H""", ) @@ -1535,7 +1535,7 @@ index = 186, label = "C2H5O2H <=> OH + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.31e+14,'s^-1'), n=0, Ea=(42300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.31e+14,'s^-1'), n=0, Ea=(42300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2H <=> OH + C2H5O""", ) @@ -1543,7 +1543,7 @@ index = 187, label = "C2H4O1-2 <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O1-2 <=> CH3 + HCO""", ) @@ -1551,7 +1551,7 @@ index = 188, label = "C2H4O1-2 <=> CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.24e+13,'s^-1'), n=0, Ea=(53800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.24e+13,'s^-1'), n=0, Ea=(53800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4O1-2 <=> CH3CHO""", ) @@ -1559,7 +1559,7 @@ index = 189, label = "H + C2H4O1-2 <=> H2 + C2H3O1-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(9680,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(9680,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H4O1-2 <=> H2 + C2H3O1-2""", ) @@ -1567,7 +1567,7 @@ index = 190, label = "OH + C2H4O1-2 <=> H2O + C2H3O1-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3610,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3610,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H4O1-2 <=> H2O + C2H3O1-2""", ) @@ -1575,7 +1575,7 @@ index = 191, label = "HO2 + C2H4O1-2 <=> H2O2 + C2H3O1-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(30430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(30430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H4O1-2 <=> H2O2 + C2H3O1-2""", ) @@ -1583,7 +1583,7 @@ index = 192, label = "CH3 + C2H4O1-2 <=> CH4 + C2H3O1-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H4O1-2 <=> CH4 + C2H3O1-2""", ) @@ -1591,7 +1591,7 @@ index = 193, label = "CH3O + C2H4O1-2 <=> CH3OH + C2H3O1-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(6750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(6750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C2H4O1-2 <=> CH3OH + C2H3O1-2""", ) @@ -1599,7 +1599,7 @@ index = 194, label = "CH3O2 + C2H4O1-2 <=> CH3O2H + C2H3O1-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(30430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(30430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C2H4O1-2 <=> CH3O2H + C2H3O1-2""", ) @@ -1607,7 +1607,7 @@ index = 195, label = "C2H5O2 + C2H4O1-2 <=> C2H5O2H + C2H3O1-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(30430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(30430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + C2H4O1-2 <=> C2H5O2H + C2H3O1-2""", ) @@ -1615,7 +1615,7 @@ index = 196, label = "C2H3O1-2 <=> CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.5e+14,'s^-1'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.5e+14,'s^-1'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3O1-2 <=> CH3CO""", ) @@ -1623,7 +1623,7 @@ index = 197, label = "C2H3O1-2 <=> CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3O1-2 <=> CH2CHO""", ) @@ -1631,7 +1631,7 @@ index = 198, label = "H + C2H3 <=> C2H4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is H + C2H3 <=> C2H4""", ) @@ -1639,7 +1639,7 @@ index = 199, label = "C2H4 <=> H2 + C2H2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.61e+16,'cm^3/(mol*s)'), n=0, Ea=(67823,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.61e+16,'cm^3/(mol*s)'), n=0, Ea=(67823,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 <=> H2 + C2H2""", ) @@ -1647,7 +1647,7 @@ index = 200, label = "O2 + C2H4 <=> HO2 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(57623.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(57623.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H4 <=> HO2 + C2H3""", ) @@ -1655,7 +1655,7 @@ index = 201, label = "H + C2H4 <=> H2 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.93, Ea=(12950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.93, Ea=(12950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H4 <=> H2 + C2H3""", ) @@ -1663,7 +1663,7 @@ index = 202, label = "OH + C2H4 <=> H2O + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(22300,'cm^3/(mol*s)'), n=2.745, Ea=(2215.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(22300,'cm^3/(mol*s)'), n=2.745, Ea=(2215.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H4 <=> H2O + C2H3""", ) @@ -1671,7 +1671,7 @@ index = 203, label = "CH3O + C2H4 <=> CH3OH + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(6750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(6750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C2H4 <=> CH3OH + C2H3""", ) @@ -1679,7 +1679,7 @@ index = 204, label = "CH3O2 + C2H4 <=> CH3O2H + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.59,'cm^3/(mol*s)'), n=3.754, Ea=(27132,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.59,'cm^3/(mol*s)'), n=3.754, Ea=(27132,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C2H4 <=> CH3O2H + C2H3""", ) @@ -1687,7 +1687,7 @@ index = 205, label = "C2H5O2 + C2H4 <=> C2H5O2H + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.59,'cm^3/(mol*s)'), n=3.754, Ea=(27132,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.59,'cm^3/(mol*s)'), n=3.754, Ea=(27132,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + C2H4 <=> C2H5O2H + C2H3""", ) @@ -1696,7 +1696,7 @@ label = "CH3 + C2H4 <=> CH4 + C2H3", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(976,'cm^3/(mol*s)'), n=2.947, Ea=(15148,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.13e-05,'cm^3/(mol*s)'), n=4.417, Ea=(8835.8,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(976,'cm^3/(mol*s)'), n=2.947, Ea=(15148,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.13e-05,'cm^3/(mol*s)'), n=4.417, Ea=(8835.8,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H4 <=> CH4 + C2H3""", ) @@ -1704,7 +1704,7 @@ index = 207, label = "O + C2H4 <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.453e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.453e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H4 <=> CH3 + HCO""", ) @@ -1712,7 +1712,7 @@ index = 208, label = "O + C2H4 <=> H + CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.098e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.098e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H4 <=> H + CH2CHO""", ) @@ -1720,7 +1720,7 @@ index = 209, label = "CH4 + CH <=> H + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CH <=> H + C2H4""", ) @@ -1728,7 +1728,7 @@ index = 210, label = "CH3 + CH2(S) <=> H + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2(S) <=> H + C2H4""", ) @@ -1736,7 +1736,7 @@ index = 211, label = "OH + C2H4 <=> CH3 + CH2O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.35,'cm^3/(mol*s)'), n=2.92, Ea=(-1732.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(31.9,'cm^3/(mol*s)'), n=2.71, Ea=(-1172.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(555,'cm^3/(mol*s)'), n=2.36, Ea=(-180.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(178000,'cm^3/(mol*s)'), n=1.68, Ea=(2060.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.37e+09,'cm^3/(mol*s)'), n=0.56, Ea=(6006.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.76e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(11455.1,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.35,'cm^3/(mol*s)'), n=2.92, Ea=(-1732.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(31.9,'cm^3/(mol*s)'), n=2.71, Ea=(-1172.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(555,'cm^3/(mol*s)'), n=2.36, Ea=(-180.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(178000,'cm^3/(mol*s)'), n=1.68, Ea=(2060.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.37e+09,'cm^3/(mol*s)'), n=0.56, Ea=(6006.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.76e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(11455.1,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H4 <=> CH3 + CH2O""", ) @@ -1744,7 +1744,7 @@ index = 212, label = "OH + C2H4 <=> H + CH3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.37e-07,'cm^3/(mol*s)'), n=5.3, Ea=(-2050.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.73e-05,'cm^3/(mol*s)'), n=4.57, Ea=(-618,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.403,'cm^3/(mol*s)'), n=3.54, Ea=(1881.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=3.91, Ea=(1722.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.25e+08,'cm^3/(mol*s)'), n=1.01, Ea=(10507.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.8e+09,'cm^3/(mol*s)'), n=0.81, Ea=(13867.3,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.37e-07,'cm^3/(mol*s)'), n=5.3, Ea=(-2050.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.73e-05,'cm^3/(mol*s)'), n=4.57, Ea=(-618,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.403,'cm^3/(mol*s)'), n=3.54, Ea=(1881.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=3.91, Ea=(1722.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.25e+08,'cm^3/(mol*s)'), n=1.01, Ea=(10507.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.8e+09,'cm^3/(mol*s)'), n=0.81, Ea=(13867.3,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H4 <=> H + CH3CHO""", ) @@ -1752,7 +1752,7 @@ index = 213, label = "OH + C2H4 <=> PC2H4OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.74e+43,'cm^3/(mol*s)'), n=-10.461, Ea=(7698.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.25e+37,'cm^3/(mol*s)'), n=-8.629, Ea=(5214.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.84e+35,'cm^3/(mol*s)'), n=-7.75, Ea=(4908.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.56e+36,'cm^3/(mol*s)'), n=-7.752, Ea=(6946.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.7e+33,'cm^3/(mol*s)'), n=-6.573, Ea=(7605.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+26,'cm^3/(mol*s)'), n=-4.101, Ea=(5757,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.74e+43,'cm^3/(mol*s)'), n=-10.461, Ea=(7698.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.25e+37,'cm^3/(mol*s)'), n=-8.629, Ea=(5214.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.84e+35,'cm^3/(mol*s)'), n=-7.75, Ea=(4908.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.56e+36,'cm^3/(mol*s)'), n=-7.752, Ea=(6946.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.7e+33,'cm^3/(mol*s)'), n=-6.573, Ea=(7605.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+26,'cm^3/(mol*s)'), n=-4.101, Ea=(5757,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H4 <=> PC2H4OH""", ) @@ -1760,7 +1760,7 @@ index = 214, label = "HO2 + C2H4 <=> OH + C2H4O1-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.67e+12,'cm^3/(mol*s)'), n=0, Ea=(17190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.67e+12,'cm^3/(mol*s)'), n=0, Ea=(17190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H4 <=> OH + C2H4O1-2""", ) @@ -1768,7 +1768,7 @@ index = 215, label = "CH3O2 + C2H4 <=> CH3O + C2H4O1-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C2H4 <=> CH3O + C2H4O1-2""", ) @@ -1776,7 +1776,7 @@ index = 216, label = "C2H5O2 + C2H4 <=> C2H5O + C2H4O1-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + C2H4 <=> C2H5O + C2H4O1-2""", ) @@ -1784,7 +1784,7 @@ index = 217, label = "H + C2H2 <=> C2H3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.71e+10,'cm^3/(mol*s)'), n=1.266, Ea=(2709,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.35e+31,'cm^6/(mol^2*s)'), n=-4.664, Ea=(3780,'cal/mol'), T0=(1,'K')), alpha=0.788, T3=(-10200,'K'), T1=(1e-30,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.71e+10,'cm^3/(mol*s)'), n=1.266, Ea=(2709,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.35e+31,'cm^6/(mol^2*s)'), n=-4.664, Ea=(3780,'cal/mol'), T0=(1,'K')), alpha=0.788, T3=(-10200,'K'), T1=(1e-30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is H + C2H2 <=> C2H3""", ) @@ -1793,7 +1793,7 @@ label = "O2 + C2H3 <=> O + CH2CHO", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(7.88e+20,'cm^3/(mol*s)'), n=-2.67, Ea=(6742,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.72e+20,'cm^3/(mol*s)'), n=-2.67, Ea=(6713,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.87e+20,'cm^3/(mol*s)'), n=-2.7, Ea=(6724,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.1e+20,'cm^3/(mol*s)'), n=-2.65, Ea=(6489,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+20,'cm^3/(mol*s)'), n=-2.53, Ea=(6406,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.76e+23,'cm^3/(mol*s)'), n=-3.22, Ea=(8697,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.14e+25,'cm^3/(mol*s)'), n=-3.77, Ea=(11530,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.02e+26,'cm^3/(mol*s)'), n=-3.8, Ea=(13910,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.36e+10,'cm^3/(mol*s)'), n=0.62, Ea=(-277.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.42e+10,'cm^3/(mol*s)'), n=0.62, Ea=(-247.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+10,'cm^3/(mol*s)'), n=0.6, Ea=(-162.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.02e+10,'cm^3/(mol*s)'), n=0.58, Ea=(38.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.75e+09,'cm^3/(mol*s)'), n=0.67, Ea=(248,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.34e+09,'cm^3/(mol*s)'), n=0.72, Ea=(778.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.57e+09,'cm^3/(mol*s)'), n=0.92, Ea=(1219,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.85e+07,'cm^3/(mol*s)'), n=1.28, Ea=(1401,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(7.88e+20,'cm^3/(mol*s)'), n=-2.67, Ea=(6742,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.72e+20,'cm^3/(mol*s)'), n=-2.67, Ea=(6713,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.87e+20,'cm^3/(mol*s)'), n=-2.7, Ea=(6724,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.1e+20,'cm^3/(mol*s)'), n=-2.65, Ea=(6489,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+20,'cm^3/(mol*s)'), n=-2.53, Ea=(6406,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.76e+23,'cm^3/(mol*s)'), n=-3.22, Ea=(8697,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.14e+25,'cm^3/(mol*s)'), n=-3.77, Ea=(11530,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.02e+26,'cm^3/(mol*s)'), n=-3.8, Ea=(13910,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.36e+10,'cm^3/(mol*s)'), n=0.62, Ea=(-277.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.42e+10,'cm^3/(mol*s)'), n=0.62, Ea=(-247.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+10,'cm^3/(mol*s)'), n=0.6, Ea=(-162.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.02e+10,'cm^3/(mol*s)'), n=0.58, Ea=(38.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.75e+09,'cm^3/(mol*s)'), n=0.67, Ea=(248,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.34e+09,'cm^3/(mol*s)'), n=0.72, Ea=(778.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.57e+09,'cm^3/(mol*s)'), n=0.92, Ea=(1219,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.85e+07,'cm^3/(mol*s)'), n=1.28, Ea=(1401,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H3 <=> O + CH2CHO""", ) @@ -1802,7 +1802,7 @@ label = "O2 + C2H3 <=> HO2 + C2H2", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=1.28, Ea=(3322,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.75e+06,'cm^3/(mol*s)'), n=1.33, Ea=(3216,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.21e+07,'cm^3/(mol*s)'), n=1.27, Ea=(3311,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.15e+07,'cm^3/(mol*s)'), n=1.19, Ea=(3367,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.13e+08,'cm^3/(mol*s)'), n=1, Ea=(3695,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.31e+11,'cm^3/(mol*s)'), n=0.12, Ea=(5872,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.19e+09,'cm^3/(mol*s)'), n=0.82, Ea=(5617,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+17,'cm^3/(mol*s)'), n=-1.45, Ea=(12230,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(47.6,'cm^3/(mol*s)'), n=2.75, Ea=(-796.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(51.6,'cm^3/(mol*s)'), n=2.73, Ea=(-768.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(55.5,'cm^3/(mol*s)'), n=2.73, Ea=(-658.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(46,'cm^3/(mol*s)'), n=2.76, Ea=(-492.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.75,'cm^3/(mol*s)'), n=3.07, Ea=(-601,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.48,'cm^3/(mol*s)'), n=3.07, Ea=(85.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.47e+08,'cm^3/(mol*s)'), n=0, Ea=(955,'cal/mol'), T0=(1,'K')), Arrhenius(A=(20.2,'cm^3/(mol*s)'), n=2.94, Ea=(1847,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=1.28, Ea=(3322,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.75e+06,'cm^3/(mol*s)'), n=1.33, Ea=(3216,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.21e+07,'cm^3/(mol*s)'), n=1.27, Ea=(3311,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.15e+07,'cm^3/(mol*s)'), n=1.19, Ea=(3367,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.13e+08,'cm^3/(mol*s)'), n=1, Ea=(3695,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.31e+11,'cm^3/(mol*s)'), n=0.12, Ea=(5872,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.19e+09,'cm^3/(mol*s)'), n=0.82, Ea=(5617,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+17,'cm^3/(mol*s)'), n=-1.45, Ea=(12230,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(47.6,'cm^3/(mol*s)'), n=2.75, Ea=(-796.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(51.6,'cm^3/(mol*s)'), n=2.73, Ea=(-768.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(55.5,'cm^3/(mol*s)'), n=2.73, Ea=(-658.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(46,'cm^3/(mol*s)'), n=2.76, Ea=(-492.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.75,'cm^3/(mol*s)'), n=3.07, Ea=(-601,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.48,'cm^3/(mol*s)'), n=3.07, Ea=(85.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.47e+08,'cm^3/(mol*s)'), n=0, Ea=(955,'cal/mol'), T0=(1,'K')), Arrhenius(A=(20.2,'cm^3/(mol*s)'), n=2.94, Ea=(1847,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H3 <=> HO2 + C2H2""", ) @@ -1811,7 +1811,7 @@ label = "O2 + C2H3 <=> OH + CH2CO", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(866,'cm^3/(mol*s)'), n=2.41, Ea=(6061,'cal/mol'), T0=(1,'K')), Arrhenius(A=(891,'cm^3/(mol*s)'), n=2.41, Ea=(6078,'cal/mol'), T0=(1,'K')), Arrhenius(A=(943,'cm^3/(mol*s)'), n=2.4, Ea=(6112,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1060,'cm^3/(mol*s)'), n=2.39, Ea=(6180,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1090,'cm^3/(mol*s)'), n=2.38, Ea=(6179,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1390,'cm^3/(mol*s)'), n=2.36, Ea=(6074,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.49e+06,'cm^3/(mol*s)'), n=1.42, Ea=(8480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+10,'cm^3/(mol*s)'), n=0.36, Ea=(12010,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(0.182,'cm^3/(mol*s)'), n=3.12, Ea=(1331,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.207,'cm^3/(mol*s)'), n=3.11, Ea=(1383,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.271,'cm^3/(mol*s)'), n=3.08, Ea=(1496,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.526,'cm^3/(mol*s)'), n=3.01, Ea=(1777,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.37,'cm^3/(mol*s)'), n=2.9, Ea=(2225,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.419,'cm^3/(mol*s)'), n=2.93, Ea=(2052,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.000119,'cm^3/(mol*s)'), n=4.21, Ea=(2043,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.0013,'cm^3/(mol*s)'), n=3.97, Ea=(3414,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(866,'cm^3/(mol*s)'), n=2.41, Ea=(6061,'cal/mol'), T0=(1,'K')), Arrhenius(A=(891,'cm^3/(mol*s)'), n=2.41, Ea=(6078,'cal/mol'), T0=(1,'K')), Arrhenius(A=(943,'cm^3/(mol*s)'), n=2.4, Ea=(6112,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1060,'cm^3/(mol*s)'), n=2.39, Ea=(6180,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1090,'cm^3/(mol*s)'), n=2.38, Ea=(6179,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1390,'cm^3/(mol*s)'), n=2.36, Ea=(6074,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.49e+06,'cm^3/(mol*s)'), n=1.42, Ea=(8480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+10,'cm^3/(mol*s)'), n=0.36, Ea=(12010,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(0.182,'cm^3/(mol*s)'), n=3.12, Ea=(1331,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.207,'cm^3/(mol*s)'), n=3.11, Ea=(1383,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.271,'cm^3/(mol*s)'), n=3.08, Ea=(1496,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.526,'cm^3/(mol*s)'), n=3.01, Ea=(1777,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.37,'cm^3/(mol*s)'), n=2.9, Ea=(2225,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.419,'cm^3/(mol*s)'), n=2.93, Ea=(2052,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.000119,'cm^3/(mol*s)'), n=4.21, Ea=(2043,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.0013,'cm^3/(mol*s)'), n=3.97, Ea=(3414,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H3 <=> OH + CH2CO""", ) @@ -1820,7 +1820,7 @@ label = "O2 + C2H3 <=> CH2O + HCO", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(2.49e+36,'cm^3/(mol*s)'), n=-7.6, Ea=(12640,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.43e+36,'cm^3/(mol*s)'), n=-7.6, Ea=(12610,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.95e+36,'cm^3/(mol*s)'), n=-7.57, Ea=(12490,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.73e+35,'cm^3/(mol*s)'), n=-7.32, Ea=(11820,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.43e+36,'cm^3/(mol*s)'), n=-7.47, Ea=(12460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.18e+35,'cm^3/(mol*s)'), n=-7.2, Ea=(13430,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.19e+20,'cm^3/(mol*s)'), n=-2.57, Ea=(5578,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.73e+33,'cm^3/(mol*s)'), n=-6.28, Ea=(16000,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(4.54e+15,'cm^3/(mol*s)'), n=-1.28, Ea=(515.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.59e+15,'cm^3/(mol*s)'), n=-1.28, Ea=(513,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.81e+15,'cm^3/(mol*s)'), n=-1.29, Ea=(520.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.08e+15,'cm^3/(mol*s)'), n=-1.31, Ea=(645.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.45e+15,'cm^3/(mol*s)'), n=-1.36, Ea=(1066,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.56e+15,'cm^3/(mol*s)'), n=-1.18, Ea=(1429,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.03e+69,'cm^3/(mol*s)'), n=-19.23, Ea=(14760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.21e+10,'cm^3/(mol*s)'), n=0.19, Ea=(830.6,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(2.49e+36,'cm^3/(mol*s)'), n=-7.6, Ea=(12640,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.43e+36,'cm^3/(mol*s)'), n=-7.6, Ea=(12610,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.95e+36,'cm^3/(mol*s)'), n=-7.57, Ea=(12490,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.73e+35,'cm^3/(mol*s)'), n=-7.32, Ea=(11820,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.43e+36,'cm^3/(mol*s)'), n=-7.47, Ea=(12460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.18e+35,'cm^3/(mol*s)'), n=-7.2, Ea=(13430,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.19e+20,'cm^3/(mol*s)'), n=-2.57, Ea=(5578,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.73e+33,'cm^3/(mol*s)'), n=-6.28, Ea=(16000,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(4.54e+15,'cm^3/(mol*s)'), n=-1.28, Ea=(515.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.59e+15,'cm^3/(mol*s)'), n=-1.28, Ea=(513,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.81e+15,'cm^3/(mol*s)'), n=-1.29, Ea=(520.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.08e+15,'cm^3/(mol*s)'), n=-1.31, Ea=(645.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.45e+15,'cm^3/(mol*s)'), n=-1.36, Ea=(1066,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.56e+15,'cm^3/(mol*s)'), n=-1.18, Ea=(1429,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.03e+69,'cm^3/(mol*s)'), n=-19.23, Ea=(14760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.21e+10,'cm^3/(mol*s)'), n=0.19, Ea=(830.6,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H3 <=> CH2O + HCO""", ) @@ -1830,7 +1830,7 @@ degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(5.82e+36,'cm^3/(mol*s)'), n=-7.6, Ea=(12640,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.66e+36,'cm^3/(mol*s)'), n=-7.6, Ea=(12610,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.55e+36,'cm^3/(mol*s)'), n=-7.57, Ea=(12490,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.36e+35,'cm^3/(mol*s)'), n=-7.32, Ea=(11820,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.35e+36,'cm^3/(mol*s)'), n=-7.47, Ea=(12460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.21e+36,'cm^3/(mol*s)'), n=-7.2, Ea=(13430,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.43e+20,'cm^3/(mol*s)'), n=-2.57, Ea=(5578,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.36e+33,'cm^3/(mol*s)'), n=-6.28, Ea=(16000,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.06e+16,'cm^3/(mol*s)'), n=-1.28, Ea=(515.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.07e+16,'cm^3/(mol*s)'), n=-1.28, Ea=(513,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.13e+16,'cm^3/(mol*s)'), n=-1.29, Ea=(520.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.42e+16,'cm^3/(mol*s)'), n=-1.31, Ea=(645.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+16,'cm^3/(mol*s)'), n=-1.36, Ea=(1066,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.98e+15,'cm^3/(mol*s)'), n=-1.18, Ea=(1429,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.39e+69,'cm^3/(mol*s)'), n=-19.23, Ea=(14760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.81e+10,'cm^3/(mol*s)'), n=0.19, Ea=(830.6,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(5.82e+36,'cm^3/(mol*s)'), n=-7.6, Ea=(12640,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.66e+36,'cm^3/(mol*s)'), n=-7.6, Ea=(12610,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.55e+36,'cm^3/(mol*s)'), n=-7.57, Ea=(12490,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.36e+35,'cm^3/(mol*s)'), n=-7.32, Ea=(11820,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.35e+36,'cm^3/(mol*s)'), n=-7.47, Ea=(12460,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.21e+36,'cm^3/(mol*s)'), n=-7.2, Ea=(13430,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.43e+20,'cm^3/(mol*s)'), n=-2.57, Ea=(5578,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.36e+33,'cm^3/(mol*s)'), n=-6.28, Ea=(16000,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.06e+16,'cm^3/(mol*s)'), n=-1.28, Ea=(515.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.07e+16,'cm^3/(mol*s)'), n=-1.28, Ea=(513,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.13e+16,'cm^3/(mol*s)'), n=-1.29, Ea=(520.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.42e+16,'cm^3/(mol*s)'), n=-1.31, Ea=(645.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+16,'cm^3/(mol*s)'), n=-1.36, Ea=(1066,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.98e+15,'cm^3/(mol*s)'), n=-1.18, Ea=(1429,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.39e+69,'cm^3/(mol*s)'), n=-19.23, Ea=(14760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.81e+10,'cm^3/(mol*s)'), n=0.19, Ea=(830.6,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H3 => H + CO + CH2O""", ) @@ -1839,7 +1839,7 @@ label = "O2 + C2H3 <=> CO + CH3O", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(8.19e+18,'cm^3/(mol*s)'), n=-2.66, Ea=(3201,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.06e+14,'cm^3/(mol*s)'), n=-1.32, Ea=(885.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.34e+14,'cm^3/(mol*s)'), n=-1.33, Ea=(900.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.03e+11,'cm^3/(mol*s)'), n=-0.33, Ea=(-747.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.89e+12,'cm^3/(mol*s)'), n=-3, Ea=(-8995,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.93e+24,'cm^3/(mol*s)'), n=-5.63, Ea=(1.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+18,'cm^3/(mol*s)'), n=-2.22, Ea=(5178,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.79e+32,'cm^3/(mol*s)'), n=-6.45, Ea=(16810,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.29e+09,'cm^3/(mol*s)'), n=0.18, Ea=(-1717,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.99e+11,'cm^3/(mol*s)'), n=-2.93, Ea=(-9564,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.91e+11,'cm^3/(mol*s)'), n=-2.93, Ea=(-10120,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.77e+21,'cm^3/(mol*s)'), n=-3.54, Ea=(4772,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.62, Ea=(1849,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.33e+16,'cm^3/(mol*s)'), n=-1.96, Ea=(3324,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.02e+72,'cm^3/(mol*s)'), n=-20.69, Ea=(15860,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+09,'cm^3/(mol*s)'), n=0.31, Ea=(1024,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(8.19e+18,'cm^3/(mol*s)'), n=-2.66, Ea=(3201,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.06e+14,'cm^3/(mol*s)'), n=-1.32, Ea=(885.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.34e+14,'cm^3/(mol*s)'), n=-1.33, Ea=(900.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.03e+11,'cm^3/(mol*s)'), n=-0.33, Ea=(-747.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.89e+12,'cm^3/(mol*s)'), n=-3, Ea=(-8995,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.93e+24,'cm^3/(mol*s)'), n=-5.63, Ea=(1.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+18,'cm^3/(mol*s)'), n=-2.22, Ea=(5178,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.79e+32,'cm^3/(mol*s)'), n=-6.45, Ea=(16810,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(1.29e+09,'cm^3/(mol*s)'), n=0.18, Ea=(-1717,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.99e+11,'cm^3/(mol*s)'), n=-2.93, Ea=(-9564,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.91e+11,'cm^3/(mol*s)'), n=-2.93, Ea=(-10120,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.77e+21,'cm^3/(mol*s)'), n=-3.54, Ea=(4772,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.62, Ea=(1849,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.33e+16,'cm^3/(mol*s)'), n=-1.96, Ea=(3324,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.02e+72,'cm^3/(mol*s)'), n=-20.69, Ea=(15860,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+09,'cm^3/(mol*s)'), n=0.31, Ea=(1024,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H3 <=> CO + CH3O""", ) @@ -1848,7 +1848,7 @@ label = "O2 + C2H3 <=> CO2 + CH3", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(2.37e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(12630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.73e+35,'cm^3/(mol*s)'), n=-7.72, Ea=(12520,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.47e+34,'cm^3/(mol*s)'), n=-7.55, Ea=(12140,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.25e+31,'cm^3/(mol*s)'), n=-6.7, Ea=(10440,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.63e+35,'cm^3/(mol*s)'), n=-7.75, Ea=(12830,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.09e+35,'cm^3/(mol*s)'), n=-7.53, Ea=(14050,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.84e+18,'cm^3/(mol*s)'), n=-2.44, Ea=(5408,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.21e+32,'cm^3/(mol*s)'), n=-6.32, Ea=(16190,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(6.27e+13,'cm^3/(mol*s)'), n=-1.16, Ea=(406.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.24e+13,'cm^3/(mol*s)'), n=-1.16, Ea=(401.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.12e+13,'cm^3/(mol*s)'), n=-1.16, Ea=(397,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.32e+13,'cm^3/(mol*s)'), n=-1.14, Ea=(446.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.45e+14,'cm^3/(mol*s)'), n=-1.26, Ea=(987.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.02e+13,'cm^3/(mol*s)'), n=-1.11, Ea=(1409,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+70,'cm^3/(mol*s)'), n=-20.11, Ea=(15430,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.21e+08,'cm^3/(mol*s)'), n=0.25, Ea=(855.3,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(2.37e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(12630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.73e+35,'cm^3/(mol*s)'), n=-7.72, Ea=(12520,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.47e+34,'cm^3/(mol*s)'), n=-7.55, Ea=(12140,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.25e+31,'cm^3/(mol*s)'), n=-6.7, Ea=(10440,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.63e+35,'cm^3/(mol*s)'), n=-7.75, Ea=(12830,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.09e+35,'cm^3/(mol*s)'), n=-7.53, Ea=(14050,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.84e+18,'cm^3/(mol*s)'), n=-2.44, Ea=(5408,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.21e+32,'cm^3/(mol*s)'), n=-6.32, Ea=(16190,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,0.316,1,3.16,10,31.6,100],'atm'), arrhenius=[Arrhenius(A=(6.27e+13,'cm^3/(mol*s)'), n=-1.16, Ea=(406.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.24e+13,'cm^3/(mol*s)'), n=-1.16, Ea=(401.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.12e+13,'cm^3/(mol*s)'), n=-1.16, Ea=(397,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.32e+13,'cm^3/(mol*s)'), n=-1.14, Ea=(446.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.45e+14,'cm^3/(mol*s)'), n=-1.26, Ea=(987.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.02e+13,'cm^3/(mol*s)'), n=-1.11, Ea=(1409,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+70,'cm^3/(mol*s)'), n=-20.11, Ea=(15430,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.21e+08,'cm^3/(mol*s)'), n=0.25, Ea=(855.3,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H3 <=> CO2 + CH3""", ) @@ -1856,7 +1856,7 @@ index = 225, label = "H + C2H3 <=> H2 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6353e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6353e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H3 <=> H2 + C2H2""", ) @@ -1864,7 +1864,7 @@ index = 226, label = "OH + C2H3 <=> H2O + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H3 <=> H2O + C2H2""", ) @@ -1872,7 +1872,7 @@ index = 227, label = "CH3 + C2H3 <=> CH4 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H3 <=> CH4 + C2H2""", ) @@ -1880,7 +1880,7 @@ index = 228, label = "C2H3 + C2H3 <=> C2H4 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C2H4 + C2H2""", ) @@ -1888,7 +1888,7 @@ index = 229, label = "H + C2H <=> C2H2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.646, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.646, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is H + C2H <=> C2H2""", ) @@ -1896,7 +1896,7 @@ index = 230, label = "O + C2H2 <=> CO + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.395e+08,'cm^3/(mol*s)'), n=1.28, Ea=(2472,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.395e+08,'cm^3/(mol*s)'), n=1.28, Ea=(2472,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H2 <=> CO + CH2""", ) @@ -1904,7 +1904,7 @@ index = 231, label = "O + C2H2 <=> H + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.958e+09,'cm^3/(mol*s)'), n=1.28, Ea=(2472,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.958e+09,'cm^3/(mol*s)'), n=1.28, Ea=(2472,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H2 <=> H + HCCO""", ) @@ -1912,7 +1912,7 @@ index = 232, label = "HO2 + C2H2 <=> OH + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+09,'cm^3/(mol*s)'), n=0, Ea=(7949,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+09,'cm^3/(mol*s)'), n=0, Ea=(7949,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H2 <=> OH + CH2CO""", ) @@ -1920,7 +1920,7 @@ index = 233, label = "HCO + C2H2 <=> CO + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C2H2 <=> CO + C2H3""", ) @@ -1928,7 +1928,7 @@ index = 234, label = "CH2 + C2H2 <=> H + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + C2H2 <=> H + C3H3""", ) @@ -1936,7 +1936,7 @@ index = 235, label = "CH2(S) + C2H2 <=> H + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + C2H2 <=> H + C3H3""", ) @@ -1944,7 +1944,7 @@ index = 236, label = "C2H2 + HCCO <=> CO + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + HCCO <=> CO + C3H3""", ) @@ -1952,7 +1952,7 @@ index = 237, label = "OH + C2H2 <=> H2O + C2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.632e+06,'cm^3/(mol*s)'), n=2.14, Ea=(17060,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.632e+06,'cm^3/(mol*s)'), n=2.14, Ea=(17060,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H2 <=> H2O + C2H""", ) @@ -1960,7 +1960,7 @@ index = 238, label = "OH + C2H2 <=> H + CH2CO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1578,'cm^3/(mol*s)'), n=2.56, Ea=(-844.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(15180,'cm^3/(mol*s)'), n=2.28, Ea=(-292.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(301700,'cm^3/(mol*s)'), n=1.92, Ea=(598.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.528e+06,'cm^3/(mol*s)'), n=1.55, Ea=(2106,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.101e+06,'cm^3/(mol*s)'), n=1.65, Ea=(3400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(14570,'cm^3/(mol*s)'), n=2.45, Ea=(4477,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1578,'cm^3/(mol*s)'), n=2.56, Ea=(-844.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(15180,'cm^3/(mol*s)'), n=2.28, Ea=(-292.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(301700,'cm^3/(mol*s)'), n=1.92, Ea=(598.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.528e+06,'cm^3/(mol*s)'), n=1.55, Ea=(2106,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.101e+06,'cm^3/(mol*s)'), n=1.65, Ea=(3400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(14570,'cm^3/(mol*s)'), n=2.45, Ea=(4477,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H2 <=> H + CH2CO""", ) @@ -1968,7 +1968,7 @@ index = 239, label = "OH + C2H2 <=> CO + CH3", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(475700,'cm^3/(mol*s)'), n=1.68, Ea=(-329.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.372e+06,'cm^3/(mol*s)'), n=1.4, Ea=(226.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.648e+07,'cm^3/(mol*s)'), n=1.05, Ea=(1115,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.277e+09,'cm^3/(mol*s)'), n=0.73, Ea=(2579,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.312e+08,'cm^3/(mol*s)'), n=0.92, Ea=(3736,'cal/mol'), T0=(1,'K')), Arrhenius(A=(825000,'cm^3/(mol*s)'), n=1.77, Ea=(4697,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(475700,'cm^3/(mol*s)'), n=1.68, Ea=(-329.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.372e+06,'cm^3/(mol*s)'), n=1.4, Ea=(226.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.648e+07,'cm^3/(mol*s)'), n=1.05, Ea=(1115,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.277e+09,'cm^3/(mol*s)'), n=0.73, Ea=(2579,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.312e+08,'cm^3/(mol*s)'), n=0.92, Ea=(3736,'cal/mol'), T0=(1,'K')), Arrhenius(A=(825000,'cm^3/(mol*s)'), n=1.77, Ea=(4697,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H2 <=> CO + CH3""", ) @@ -1976,7 +1976,7 @@ index = 240, label = "O2 + C2H <=> CO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H <=> CO + HCO""", ) @@ -1984,7 +1984,7 @@ index = 241, label = "O + C2H <=> CO + CH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H <=> CO + CH""", ) @@ -1992,7 +1992,7 @@ index = 242, label = "H2 + C2H <=> H + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + C2H <=> H + C2H2""", ) @@ -2000,7 +2000,7 @@ index = 243, label = "OH + C2H <=> H + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H <=> H + HCCO""", ) @@ -2008,7 +2008,7 @@ index = 244, label = "CH3CHO <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.45e+22,'s^-1'), n=-1.74, Ea=(86355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.03e+59,'cm^3/(mol*s)'), n=-11.3, Ea=(95912.5,'cal/mol'), T0=(1,'K')), alpha=0.00249, T3=(718.1,'K'), T1=(6.089,'K'), T2=(3780,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.45e+22,'s^-1'), n=-1.74, Ea=(86355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.03e+59,'cm^3/(mol*s)'), n=-11.3, Ea=(95912.5,'cal/mol'), T0=(1,'K')), alpha=0.00249, T3=(718.1,'K'), T1=(6.089,'K'), T2=(3780,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3CHO <=> CH3 + HCO""", ) @@ -2016,7 +2016,7 @@ index = 245, label = "CH3CHO <=> CO + CH4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.72e+21,'s^-1'), n=-1.74, Ea=(86355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.14e+58,'cm^3/(mol*s)'), n=-11.3, Ea=(95912.5,'cal/mol'), T0=(1,'K')), alpha=0.00249, T3=(718.1,'K'), T1=(6.089,'K'), T2=(3780,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.72e+21,'s^-1'), n=-1.74, Ea=(86355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.14e+58,'cm^3/(mol*s)'), n=-11.3, Ea=(95912.5,'cal/mol'), T0=(1,'K')), alpha=0.00249, T3=(718.1,'K'), T1=(6.089,'K'), T2=(3780,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3CHO <=> CO + CH4""", ) @@ -2024,7 +2024,7 @@ index = 246, label = "O2 + CH3CHO <=> HO2 + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(39150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(39150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3CHO <=> HO2 + CH3CO""", ) @@ -2032,7 +2032,7 @@ index = 247, label = "O + CH3CHO <=> OH + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.94e+12,'cm^3/(mol*s)'), n=0, Ea=(1868,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.94e+12,'cm^3/(mol*s)'), n=0, Ea=(1868,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3CHO <=> OH + CH3CO""", ) @@ -2040,7 +2040,7 @@ index = 248, label = "OH + CH3CHO <=> H2O + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.37e+12,'cm^3/(mol*s)'), n=0, Ea=(-619,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.37e+12,'cm^3/(mol*s)'), n=0, Ea=(-619,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3CHO <=> H2O + CH3CO""", ) @@ -2048,7 +2048,7 @@ index = 249, label = "HO2 + CH3CHO <=> H2O2 + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3CHO <=> H2O2 + CH3CO""", ) @@ -2056,7 +2056,7 @@ index = 250, label = "CH3O2 + CH3CHO <=> CH3O2H + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(11920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH3CHO <=> CH3O2H + CH3CO""", ) @@ -2064,7 +2064,7 @@ index = 251, label = "H + CH3CHO <=> H2 + CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2720,'cm^3/(mol*s)'), n=3.1, Ea=(5210,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2720,'cm^3/(mol*s)'), n=3.1, Ea=(5210,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3CHO <=> H2 + CH2CHO""", ) @@ -2072,7 +2072,7 @@ index = 252, label = "OH + CH3CHO <=> H2O + CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(172000,'cm^3/(mol*s)'), n=2.4, Ea=(815,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(172000,'cm^3/(mol*s)'), n=2.4, Ea=(815,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3CHO <=> H2O + CH2CHO""", ) @@ -2080,7 +2080,7 @@ index = 253, label = "OH + CH3CHO <=> CH3 + HOCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+15,'cm^3/(mol*s)'), n=-1.076, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+15,'cm^3/(mol*s)'), n=-1.076, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3CHO <=> CH3 + HOCHO""", ) @@ -2088,7 +2088,7 @@ index = 254, label = "CH3CO <=> CO + CH3", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.96e+16,'s^-1'), n=-2.09, Ea=(15196.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.45e+18,'s^-1'), n=-2.52, Ea=(16436.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.18e+19,'s^-1'), n=-2.55, Ea=(17263.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.26e+20,'s^-1'), n=-2.32, Ea=(18012.1,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.96e+16,'s^-1'), n=-2.09, Ea=(15196.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.45e+18,'s^-1'), n=-2.52, Ea=(16436.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.18e+19,'s^-1'), n=-2.55, Ea=(17263.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.26e+20,'s^-1'), n=-2.32, Ea=(18012.1,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO <=> CO + CH3""", ) @@ -2096,7 +2096,7 @@ index = 255, label = "O2 + CH3CO <=> CH3CO3", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(3.41e+69,'cm^3/(mol*s)'), n=-18.9, Ea=(14400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.79e+61,'cm^3/(mol*s)'), n=-16.07, Ea=(13400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.07e+52,'cm^3/(mol*s)'), n=-12.96, Ea=(11560,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(3.41e+69,'cm^3/(mol*s)'), n=-18.9, Ea=(14400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.79e+61,'cm^3/(mol*s)'), n=-16.07, Ea=(13400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.07e+52,'cm^3/(mol*s)'), n=-12.96, Ea=(11560,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3CO <=> CH3CO3""", ) @@ -2104,7 +2104,7 @@ index = 256, label = "O2 + CH3CO <=> HO2 + CH2CO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.3e+08,'cm^3/(mol*s)'), n=1.986, Ea=(228,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0.544, Ea=(3721,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.7e+13,'cm^3/(mol*s)'), n=-0.335, Ea=(7510,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(1.3e+08,'cm^3/(mol*s)'), n=1.986, Ea=(228,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0.544, Ea=(3721,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.7e+13,'cm^3/(mol*s)'), n=-0.335, Ea=(7510,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3CO <=> HO2 + CH2CO""", ) @@ -2112,7 +2112,7 @@ index = 257, label = "CH3CO <=> H + CH2CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.413e+07,'s^-1'), n=1.917, Ea=(44987.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.52e+51,'cm^3/(mol*s)'), n=-10.27, Ea=(55390,'cal/mol'), T0=(1,'K')), alpha=0.6009, T3=(8.103e+09,'K'), T1=(667.7,'K'), T2=(5e+09,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.413e+07,'s^-1'), n=1.917, Ea=(44987.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.52e+51,'cm^3/(mol*s)'), n=-10.27, Ea=(55390,'cal/mol'), T0=(1,'K')), alpha=0.6009, T3=(8.103e+09,'K'), T1=(667.7,'K'), T2=(5e+09,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3CO <=> H + CH2CO""", ) @@ -2120,7 +2120,7 @@ index = 258, label = "H + CH3CO <=> H2 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3CO <=> H2 + CH2CO""", ) @@ -2128,7 +2128,7 @@ index = 259, label = "O + CH3CO <=> OH + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3CO <=> OH + CH2CO""", ) @@ -2136,7 +2136,7 @@ index = 260, label = "CH3 + CH3CO <=> CH4 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3CO <=> CH4 + CH2CO""", ) @@ -2144,7 +2144,7 @@ index = 261, label = "CH2CHO <=> H + CH2CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.43e+15,'s^-1'), n=-0.15, Ea=(45600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+29,'cm^3/(mol*s)'), n=-3.8, Ea=(43423.9,'cal/mol'), T0=(1,'K')), alpha=0.985, T3=(393,'K'), T1=(9.8e+09,'K'), T2=(5e+09,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.43e+15,'s^-1'), n=-0.15, Ea=(45600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+29,'cm^3/(mol*s)'), n=-3.8, Ea=(43423.9,'cal/mol'), T0=(1,'K')), alpha=0.985, T3=(393,'K'), T1=(9.8e+09,'K'), T2=(5e+09,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH2CHO <=> H + CH2CO""", ) @@ -2152,7 +2152,7 @@ index = 262, label = "CH2CHO <=> CO + CH3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.93e+12,'s^-1'), n=0.29, Ea=(40300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.52e+33,'cm^3/(mol*s)'), n=-5.07, Ea=(41300,'cal/mol'), T0=(1,'K')), alpha=7.13e-17, T3=(1150,'K'), T1=(4.99e+09,'K'), T2=(1.79e+09,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.93e+12,'s^-1'), n=0.29, Ea=(40300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.52e+33,'cm^3/(mol*s)'), n=-5.07, Ea=(41300,'cal/mol'), T0=(1,'K')), alpha=7.13e-17, T3=(1150,'K'), T1=(4.99e+09,'K'), T2=(1.79e+09,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH2CHO <=> CO + CH3""", ) @@ -2160,7 +2160,7 @@ index = 263, label = "CH2CO <=> CO + CH2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(71000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+15,'cm^3/(mol*s)'), n=0, Ea=(57000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(71000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+15,'cm^3/(mol*s)'), n=0, Ea=(57000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO <=> CO + CH2""", ) @@ -2168,7 +2168,7 @@ index = 264, label = "O + C2H3 <=> H + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H3 <=> H + CH2CO""", ) @@ -2176,7 +2176,7 @@ index = 265, label = "H + CH2CO <=> CO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.77e+08,'cm^3/(mol*s)'), n=1.45, Ea=(2780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.77e+08,'cm^3/(mol*s)'), n=1.45, Ea=(2780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH2CO <=> CO + CH3""", ) @@ -2184,7 +2184,7 @@ index = 266, label = "CH3 + HCO <=> H2 + CH2CO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.05,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(6.1e+06,'cm^3/(mol*s)'), n=1.24, Ea=(-1733,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+07,'cm^3/(mol*s)'), n=1.18, Ea=(-1303,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+08,'cm^3/(mol*s)'), n=0.75, Ea=(842,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+11,'cm^3/(mol*s)'), n=0.109, Ea=(4387,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.05,0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(6.1e+06,'cm^3/(mol*s)'), n=1.24, Ea=(-1733,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+07,'cm^3/(mol*s)'), n=1.18, Ea=(-1303,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+08,'cm^3/(mol*s)'), n=0.75, Ea=(842,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+11,'cm^3/(mol*s)'), n=0.109, Ea=(4387,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HCO <=> H2 + CH2CO""", ) @@ -2192,7 +2192,7 @@ index = 267, label = "CH + CH2O <=> H + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + CH2O <=> H + CH2CO""", ) @@ -2200,7 +2200,7 @@ index = 268, label = "O + CH2CO <=> CO2 + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2CO <=> CO2 + CH2""", ) @@ -2208,7 +2208,7 @@ index = 269, label = "OH + CH2CO <=> CO + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH2CO <=> CO + CH2OH""", ) @@ -2216,7 +2216,7 @@ index = 270, label = "CH2(S) + CH2CO <=> CO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(-526,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(-526,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + CH2CO <=> CO + C2H4""", ) @@ -2224,7 +2224,7 @@ index = 271, label = "CH3 + CH2CO <=> CO + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(47690,'cm^3/(mol*s)'), n=2.312, Ea=(9468,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47690,'cm^3/(mol*s)'), n=2.312, Ea=(9468,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2CO <=> CO + C2H5""", ) @@ -2233,7 +2233,7 @@ label = "OH + HCCO => H2 + CO + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + HCCO => H2 + CO + CO""", ) @@ -2242,7 +2242,7 @@ label = "O + HCCO => H + CO + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + HCCO => H + CO + CO""", ) @@ -2250,7 +2250,7 @@ index = 274, label = "CO + CH <=> HCCO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(7.57e+22,'cm^6/(mol^2*s)'), n=-1.9, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(7.57e+22,'cm^6/(mol^2*s)'), n=-1.9, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + CH <=> HCCO""", ) @@ -2258,7 +2258,7 @@ index = 275, label = "H + HCCO <=> CO + CH2(S)", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + HCCO <=> CO + CH2(S)""", ) @@ -2267,7 +2267,7 @@ label = "O2 + HCCO => OH + CO + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.91e+11,'cm^3/(mol*s)'), n=-0.02, Ea=(1020,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.91e+11,'cm^3/(mol*s)'), n=-0.02, Ea=(1020,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + HCCO => OH + CO + CO""", ) @@ -2276,7 +2276,7 @@ label = "O2 + HCCO => H + CO + CO2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.78e+12,'cm^3/(mol*s)'), n=-0.142, Ea=(1150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.78e+12,'cm^3/(mol*s)'), n=-0.142, Ea=(1150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + HCCO => H + CO + CO2""", ) @@ -2284,7 +2284,7 @@ index = 278, label = "CH + HCCO <=> CO + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + HCCO <=> CO + C2H2""", ) @@ -2292,7 +2292,7 @@ index = 279, label = "C2H5OH <=> H2O + C2H4", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.41e+59,'s^-1'), n=-14.2, Ea=(83672.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.62e+57,'s^-1'), n=-13.3, Ea=(85262.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+52,'s^-1'), n=-11.5, Ea=(84745.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.23e+43,'s^-1'), n=-8.9, Ea=(81506.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.59e+32,'s^-1'), n=-5.6, Ea=(76062.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.84e+20,'s^-1'), n=-2.06, Ea=(69465.5,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.41e+59,'s^-1'), n=-14.2, Ea=(83672.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.62e+57,'s^-1'), n=-13.3, Ea=(85262.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+52,'s^-1'), n=-11.5, Ea=(84745.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.23e+43,'s^-1'), n=-8.9, Ea=(81506.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.59e+32,'s^-1'), n=-5.6, Ea=(76062.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.84e+20,'s^-1'), n=-2.06, Ea=(69465.5,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH <=> H2O + C2H4""", ) @@ -2300,7 +2300,7 @@ index = 280, label = "C2H5OH <=> CH3 + CH2OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.2e+54,'s^-1'), n=-12.9, Ea=(100006,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.18e+59,'s^-1'), n=-14, Ea=(99906.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.62e+66,'s^-1'), n=-15.3, Ea=(105390,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.55e+64,'s^-1'), n=-14.5, Ea=(106183,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.55e+58,'s^-1'), n=-12.3, Ea=(105768,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.78e+47,'s^-1'), n=-8.96, Ea=(101059,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.2e+54,'s^-1'), n=-12.9, Ea=(100006,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.18e+59,'s^-1'), n=-14, Ea=(99906.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.62e+66,'s^-1'), n=-15.3, Ea=(105390,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.55e+64,'s^-1'), n=-14.5, Ea=(106183,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.55e+58,'s^-1'), n=-12.3, Ea=(105768,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.78e+47,'s^-1'), n=-8.96, Ea=(101059,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH <=> CH3 + CH2OH""", ) @@ -2308,7 +2308,7 @@ index = 281, label = "C2H5OH <=> OH + C2H5", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.1e+46,'s^-1'), n=-11.3, Ea=(111053,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.86e+56,'s^-1'), n=-13.5, Ea=(107238,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.65e+63,'s^-1'), n=-15, Ea=(109623,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.46e+65,'s^-1'), n=-14.9, Ea=(112345,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.79e+61,'s^-1'), n=-13.4, Ea=(113080,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.17e+51,'s^-1'), n=-10.3, Ea=(109941,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.1e+46,'s^-1'), n=-11.3, Ea=(111053,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.86e+56,'s^-1'), n=-13.5, Ea=(107238,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.65e+63,'s^-1'), n=-15, Ea=(109623,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.46e+65,'s^-1'), n=-14.9, Ea=(112345,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.79e+61,'s^-1'), n=-13.4, Ea=(113080,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.17e+51,'s^-1'), n=-10.3, Ea=(109941,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH <=> OH + C2H5""", ) @@ -2316,7 +2316,7 @@ index = 282, label = "O + C2H5OH <=> OH + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00146,'cm^3/(mol*s)'), n=4.73, Ea=(1727,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00146,'cm^3/(mol*s)'), n=4.73, Ea=(1727,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H5OH <=> OH + C2H5O""", ) @@ -2324,7 +2324,7 @@ index = 283, label = "OH + C2H5OH <=> H2O + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00581,'cm^3/(mol*s)'), n=4.28, Ea=(-3560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00581,'cm^3/(mol*s)'), n=4.28, Ea=(-3560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H5OH <=> H2O + C2H5O""", ) @@ -2332,7 +2332,7 @@ index = 284, label = "H + C2H5OH <=> H2 + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(945,'cm^3/(mol*s)'), n=3.14, Ea=(8701.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(945,'cm^3/(mol*s)'), n=3.14, Ea=(8701.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H5OH <=> H2 + C2H5O""", ) @@ -2340,7 +2340,7 @@ index = 285, label = "HO2 + C2H5OH <=> H2O2 + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.47e-07,'cm^3/(mol*s)'), n=5.3, Ea=(10533.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.47e-07,'cm^3/(mol*s)'), n=5.3, Ea=(10533.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H5OH <=> H2O2 + C2H5O""", ) @@ -2348,7 +2348,7 @@ index = 286, label = "CH3 + C2H5OH <=> CH4 + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.035,'cm^3/(mol*s)'), n=3.57, Ea=(7721,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.035,'cm^3/(mol*s)'), n=3.57, Ea=(7721,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H5OH <=> CH4 + C2H5O""", ) @@ -2356,7 +2356,7 @@ index = 287, label = "CH3O2 + C2H5OH <=> CH3O2H + C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.236e-07,'cm^3/(mol*s)'), n=5.3, Ea=(10533.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.236e-07,'cm^3/(mol*s)'), n=5.3, Ea=(10533.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C2H5OH <=> CH3O2H + C2H5O""", ) @@ -2364,7 +2364,7 @@ index = 288, label = "C2H5 + C2H5OH <=> C2H6 + PC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H5OH <=> C2H6 + PC2H4OH""", ) @@ -2372,7 +2372,7 @@ index = 289, label = "O2 + C2H5OH <=> HO2 + SC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(50150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(50150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H5OH <=> HO2 + SC2H4OH""", ) @@ -2380,7 +2380,7 @@ index = 290, label = "O + C2H5OH <=> OH + SC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(145000,'cm^3/(mol*s)'), n=2.47, Ea=(876,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(145000,'cm^3/(mol*s)'), n=2.47, Ea=(876,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H5OH <=> OH + SC2H4OH""", ) @@ -2388,7 +2388,7 @@ index = 291, label = "H + C2H5OH <=> H2 + SC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(87900,'cm^3/(mol*s)'), n=2.68, Ea=(2910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(87900,'cm^3/(mol*s)'), n=2.68, Ea=(2910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H5OH <=> H2 + SC2H4OH""", ) @@ -2396,7 +2396,7 @@ index = 292, label = "OH + C2H5OH <=> H2O + SC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(75200,'cm^3/(mol*s)'), n=2.49, Ea=(-1474.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(75200,'cm^3/(mol*s)'), n=2.49, Ea=(-1474.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H5OH <=> H2O + SC2H4OH""", ) @@ -2404,7 +2404,7 @@ index = 293, label = "HO2 + C2H5OH <=> H2O2 + SC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e-05,'cm^3/(mol*s)'), n=5.26, Ea=(7475.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.45e-05,'cm^3/(mol*s)'), n=5.26, Ea=(7475.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H5OH <=> H2O2 + SC2H4OH""", ) @@ -2412,7 +2412,7 @@ index = 294, label = "CH3 + C2H5OH <=> CH4 + SC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(19.93,'cm^3/(mol*s)'), n=3.37, Ea=(7634,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(19.93,'cm^3/(mol*s)'), n=3.37, Ea=(7634,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H5OH <=> CH4 + SC2H4OH""", ) @@ -2420,7 +2420,7 @@ index = 295, label = "CH3O2 + C2H5OH <=> CH3O2H + SC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.225e-05,'cm^3/(mol*s)'), n=5.26, Ea=(7475.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.225e-05,'cm^3/(mol*s)'), n=5.26, Ea=(7475.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C2H5OH <=> CH3O2H + SC2H4OH""", ) @@ -2428,7 +2428,7 @@ index = 296, label = "C2H5 + C2H5OH <=> C2H6 + SC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H5OH <=> C2H6 + SC2H4OH""", ) @@ -2436,7 +2436,7 @@ index = 297, label = "O2 + C2H5OH <=> HO2 + PC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(52800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(52800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H5OH <=> HO2 + PC2H4OH""", ) @@ -2444,7 +2444,7 @@ index = 298, label = "O + C2H5OH <=> OH + PC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(969,'cm^3/(mol*s)'), n=3.23, Ea=(4658,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(969,'cm^3/(mol*s)'), n=3.23, Ea=(4658,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H5OH <=> OH + PC2H4OH""", ) @@ -2452,7 +2452,7 @@ index = 299, label = "H + C2H5OH <=> H2 + PC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(53100,'cm^3/(mol*s)'), n=2.81, Ea=(7490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(53100,'cm^3/(mol*s)'), n=2.81, Ea=(7490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H5OH <=> H2 + PC2H4OH""", ) @@ -2460,7 +2460,7 @@ index = 300, label = "OH + C2H5OH <=> H2O + PC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3760,'cm^3/(mol*s)'), n=2.78, Ea=(-1810.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3760,'cm^3/(mol*s)'), n=2.78, Ea=(-1810.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H5OH <=> H2O + PC2H4OH""", ) @@ -2468,7 +2468,7 @@ index = 301, label = "HO2 + C2H5OH <=> H2O2 + PC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.03986,'cm^3/(mol*s)'), n=4.3, Ea=(15333,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.03986,'cm^3/(mol*s)'), n=4.3, Ea=(15333,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H5OH <=> H2O2 + PC2H4OH""", ) @@ -2476,7 +2476,7 @@ index = 302, label = "CH3 + C2H5OH <=> CH4 + PC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(330,'cm^3/(mol*s)'), n=3.3, Ea=(12290,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(330,'cm^3/(mol*s)'), n=3.3, Ea=(12290,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H5OH <=> CH4 + PC2H4OH""", ) @@ -2484,7 +2484,7 @@ index = 303, label = "CH3O2 + C2H5OH <=> CH3O2H + PC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.01995,'cm^3/(mol*s)'), n=4.3, Ea=(15333,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.01995,'cm^3/(mol*s)'), n=4.3, Ea=(15333,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C2H5OH <=> CH3O2H + PC2H4OH""", ) @@ -2492,7 +2492,7 @@ index = 304, label = "SC2H4OH <=> H + CH3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(5.69e+52,'s^-1'), n=-13.38, Ea=(45049,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.29e+56,'s^-1'), n=-14.12, Ea=(48129,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.58e+57,'s^-1'), n=-14.16, Ea=(50743,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.36e+55,'s^-1'), n=-13.15, Ea=(51886,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+48,'s^-1'), n=-10.64, Ea=(50297,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.26e+44,'s^-1'), n=-9.59, Ea=(49218,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.01e+40,'s^-1'), n=-8.06, Ea=(47439,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+36,'s^-1'), n=-6.84, Ea=(45899,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(5.69e+52,'s^-1'), n=-13.38, Ea=(45049,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.29e+56,'s^-1'), n=-14.12, Ea=(48129,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.58e+57,'s^-1'), n=-14.16, Ea=(50743,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.36e+55,'s^-1'), n=-13.15, Ea=(51886,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+48,'s^-1'), n=-10.64, Ea=(50297,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.26e+44,'s^-1'), n=-9.59, Ea=(49218,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.01e+40,'s^-1'), n=-8.06, Ea=(47439,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+36,'s^-1'), n=-6.84, Ea=(45899,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC2H4OH <=> H + CH3CHO""", ) @@ -2500,7 +2500,7 @@ index = 305, label = "SC2H4OH <=> C2H5O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(5.48e+45,'s^-1'), n=-11.63, Ea=(44328,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.54e+49,'s^-1'), n=-12.37, Ea=(46445,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+54,'s^-1'), n=-13.4, Ea=(50330,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.81e+55,'s^-1'), n=-13.31, Ea=(53132,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.58e+49,'s^-1'), n=-11.32, Ea=(52714,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.11e+46,'s^-1'), n=-10.33, Ea=(51834,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.68e+41,'s^-1'), n=-8.83, Ea=(50202,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.54e+37,'s^-1'), n=-7.58, Ea=(48697,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(5.48e+45,'s^-1'), n=-11.63, Ea=(44328,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.54e+49,'s^-1'), n=-12.37, Ea=(46445,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+54,'s^-1'), n=-13.4, Ea=(50330,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.81e+55,'s^-1'), n=-13.31, Ea=(53132,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.58e+49,'s^-1'), n=-11.32, Ea=(52714,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.11e+46,'s^-1'), n=-10.33, Ea=(51834,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.68e+41,'s^-1'), n=-8.83, Ea=(50202,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.54e+37,'s^-1'), n=-7.58, Ea=(48697,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC2H4OH <=> C2H5O""", ) @@ -2508,7 +2508,7 @@ index = 306, label = "SC2H4OH <=> PC2H4OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(2.65e+36,'s^-1'), n=-8.86, Ea=(51019,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.56e+37,'s^-1'), n=-8.89, Ea=(51114,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.14e+39,'s^-1'), n=-9.19, Ea=(51912,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.82e+44,'s^-1'), n=-10.34, Ea=(55296,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.26e+48,'s^-1'), n=-11.06, Ea=(59458,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.84e+47,'s^-1'), n=-10.74, Ea=(59901,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.23e+45,'s^-1'), n=-9.84, Ea=(59604,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+42,'s^-1'), n=-8.83, Ea=(58737,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,20,50,100],'atm'), arrhenius=[Arrhenius(A=(2.65e+36,'s^-1'), n=-8.86, Ea=(51019,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.56e+37,'s^-1'), n=-8.89, Ea=(51114,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.14e+39,'s^-1'), n=-9.19, Ea=(51912,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.82e+44,'s^-1'), n=-10.34, Ea=(55296,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.26e+48,'s^-1'), n=-11.06, Ea=(59458,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.84e+47,'s^-1'), n=-10.74, Ea=(59901,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.23e+45,'s^-1'), n=-9.84, Ea=(59604,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+42,'s^-1'), n=-8.83, Ea=(58737,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC2H4OH <=> PC2H4OH""", ) @@ -2516,7 +2516,7 @@ index = 307, label = "CH3 + CH2O <=> C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6336,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6336,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2O <=> C2H5O""", ) @@ -2524,7 +2524,7 @@ index = 308, label = "H + CH3CHO <=> C2H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.61e+07,'cm^3/(mol*s)'), n=1.71, Ea=(7090,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.61e+07,'cm^3/(mol*s)'), n=1.71, Ea=(7090,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3CHO <=> C2H5O""", ) @@ -2532,7 +2532,7 @@ index = 309, label = "O2 + C2H5O <=> HO2 + CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e+10,'cm^3/(mol*s)'), n=0, Ea=(1097,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.28e+10,'cm^3/(mol*s)'), n=0, Ea=(1097,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H5O <=> HO2 + CH3CHO""", ) @@ -2540,7 +2540,7 @@ index = 310, label = "O2 + SC2H4OH <=> HO2 + CH3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.26e+17,'cm^3/(mol*s)'), n=-1.637, Ea=(838,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.26e+17,'cm^3/(mol*s)'), n=-1.637, Ea=(838,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.28e+17,'cm^3/(mol*s)'), n=-1.638, Ea=(839,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.54e+18,'cm^3/(mol*s)'), n=-1.771, Ea=(1120,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.78e+20,'cm^3/(mol*s)'), n=-2.429, Ea=(3090,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.26e+17,'cm^3/(mol*s)'), n=-1.637, Ea=(838,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.26e+17,'cm^3/(mol*s)'), n=-1.637, Ea=(838,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.28e+17,'cm^3/(mol*s)'), n=-1.638, Ea=(839,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.54e+18,'cm^3/(mol*s)'), n=-1.771, Ea=(1120,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.78e+20,'cm^3/(mol*s)'), n=-2.429, Ea=(3090,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + SC2H4OH <=> HO2 + CH3CHO""", ) @@ -2548,7 +2548,7 @@ index = 311, label = "C3H8 <=> CH3 + C2H5", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.29e+37,'s^-1'), n=-5.84, Ea=(97380,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.64e+74,'cm^3/(mol*s)'), n=-15.74, Ea=(98714,'cal/mol'), T0=(1,'K')), alpha=0.31, T3=(50,'K'), T1=(3000,'K'), T2=(9000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.29e+37,'s^-1'), n=-5.84, Ea=(97380,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.64e+74,'cm^3/(mol*s)'), n=-15.74, Ea=(98714,'cal/mol'), T0=(1,'K')), alpha=0.31, T3=(50,'K'), T1=(3000,'K'), T2=(9000,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[He]': 0.7}), shortDesc = """The chemkin file reaction is C3H8 <=> CH3 + C2H5""", ) @@ -2556,7 +2556,7 @@ index = 312, label = "H + NC3H7 <=> C3H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + NC3H7 <=> C3H8""", ) @@ -2564,7 +2564,7 @@ index = 313, label = "H + IC3H7 <=> C3H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + IC3H7 <=> C3H8""", ) @@ -2572,7 +2572,7 @@ index = 314, label = "C3H8 + IC3H7 <=> C3H8 + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(12900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(12900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + IC3H7 <=> C3H8 + NC3H7""", ) @@ -2580,7 +2580,7 @@ index = 315, label = "O2 + C3H8 <=> HO2 + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(49640,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(49640,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H8 <=> HO2 + IC3H7""", ) @@ -2588,7 +2588,7 @@ index = 316, label = "H + C3H8 <=> H2 + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H8 <=> H2 + IC3H7""", ) @@ -2596,7 +2596,7 @@ index = 317, label = "H + C3H8 <=> H2 + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(175000,'cm^3/(mol*s)'), n=2.69, Ea=(6450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(175000,'cm^3/(mol*s)'), n=2.69, Ea=(6450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H8 <=> H2 + NC3H7""", ) @@ -2604,7 +2604,7 @@ index = 318, label = "O + C3H8 <=> OH + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(549000,'cm^3/(mol*s)'), n=2.5, Ea=(3140,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(549000,'cm^3/(mol*s)'), n=2.5, Ea=(3140,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H8 <=> OH + IC3H7""", ) @@ -2612,7 +2612,7 @@ index = 319, label = "OH + C3H8 <=> H2O + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.67e+07,'cm^3/(mol*s)'), n=1.61, Ea=(-35,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.67e+07,'cm^3/(mol*s)'), n=1.61, Ea=(-35,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H8 <=> H2O + IC3H7""", ) @@ -2620,7 +2620,7 @@ index = 320, label = "HO2 + C3H8 <=> H2O2 + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(63.2,'cm^3/(mol*s)'), n=3.37, Ea=(13720,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(63.2,'cm^3/(mol*s)'), n=3.37, Ea=(13720,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H8 <=> H2O2 + IC3H7""", ) @@ -2628,7 +2628,7 @@ index = 321, label = "CH3 + C3H8 <=> CH4 + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(64000,'cm^3/(mol*s)'), n=2.17, Ea=(7520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(64000,'cm^3/(mol*s)'), n=2.17, Ea=(7520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H8 <=> CH4 + IC3H7""", ) @@ -2636,7 +2636,7 @@ index = 322, label = "C2H3 + C3H8 <=> C2H4 + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C3H8 <=> C2H4 + IC3H7""", ) @@ -2644,7 +2644,7 @@ index = 323, label = "C2H5 + C3H8 <=> C2H6 + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C3H8 <=> C2H6 + IC3H7""", ) @@ -2652,7 +2652,7 @@ index = 324, label = "C3H8 + C3H5-A <=> IC3H7 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(16200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(16200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C3H5-A <=> IC3H7 + C3H6""", ) @@ -2660,7 +2660,7 @@ index = 325, label = "CH3O + C3H8 <=> CH3OH + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C3H8 <=> CH3OH + IC3H7""", ) @@ -2668,7 +2668,7 @@ index = 326, label = "CH3O2 + C3H8 <=> CH3O2H + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(10.19,'cm^3/(mol*s)'), n=3.58, Ea=(14810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(10.19,'cm^3/(mol*s)'), n=3.58, Ea=(14810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C3H8 <=> CH3O2H + IC3H7""", ) @@ -2676,7 +2676,7 @@ index = 327, label = "C2H5O2 + C3H8 <=> C2H5O2H + IC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(10.19,'cm^3/(mol*s)'), n=3.58, Ea=(14810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(10.19,'cm^3/(mol*s)'), n=3.58, Ea=(14810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + C3H8 <=> C2H5O2H + IC3H7""", ) @@ -2684,7 +2684,7 @@ index = 328, label = "O2 + C3H8 <=> HO2 + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(52290,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(52290,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H8 <=> HO2 + NC3H7""", ) @@ -2692,7 +2692,7 @@ index = 329, label = "O + C3H8 <=> OH + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.71e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5505,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.71e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5505,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H8 <=> OH + NC3H7""", ) @@ -2700,7 +2700,7 @@ index = 330, label = "OH + C3H8 <=> H2O + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.054e+10,'cm^3/(mol*s)'), n=0.97, Ea=(1586,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.054e+10,'cm^3/(mol*s)'), n=0.97, Ea=(1586,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H8 <=> H2O + NC3H7""", ) @@ -2708,7 +2708,7 @@ index = 331, label = "HO2 + C3H8 <=> H2O2 + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(40.8,'cm^3/(mol*s)'), n=3.59, Ea=(17160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40.8,'cm^3/(mol*s)'), n=3.59, Ea=(17160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H8 <=> H2O2 + NC3H7""", ) @@ -2716,7 +2716,7 @@ index = 332, label = "CH3 + C3H8 <=> CH4 + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H8 <=> CH4 + NC3H7""", ) @@ -2724,7 +2724,7 @@ index = 333, label = "C2H3 + C3H8 <=> C2H4 + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C3H8 <=> C2H4 + NC3H7""", ) @@ -2732,7 +2732,7 @@ index = 334, label = "C2H5 + C3H8 <=> C2H6 + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C3H8 <=> C2H6 + NC3H7""", ) @@ -2740,7 +2740,7 @@ index = 335, label = "C3H8 + C3H5-A <=> NC3H7 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C3H5-A <=> NC3H7 + C3H6""", ) @@ -2748,7 +2748,7 @@ index = 336, label = "CH3O + C3H8 <=> CH3OH + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C3H8 <=> CH3OH + NC3H7""", ) @@ -2756,7 +2756,7 @@ index = 337, label = "CH3O2 + C3H8 <=> CH3O2H + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.386,'cm^3/(mol*s)'), n=3.97, Ea=(18280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.386,'cm^3/(mol*s)'), n=3.97, Ea=(18280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C3H8 <=> CH3O2H + NC3H7""", ) @@ -2764,7 +2764,7 @@ index = 338, label = "C2H5O2 + C3H8 <=> C2H5O2H + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.386,'cm^3/(mol*s)'), n=3.97, Ea=(18280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.386,'cm^3/(mol*s)'), n=3.97, Ea=(18280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + C3H8 <=> C2H5O2H + NC3H7""", ) @@ -2772,7 +2772,7 @@ index = 339, label = "H + IC3H7 <=> CH3 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + IC3H7 <=> CH3 + C2H5""", ) @@ -2780,7 +2780,7 @@ index = 340, label = "OH + IC3H7 <=> H2O + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + IC3H7 <=> H2O + C3H6""", ) @@ -2788,7 +2788,7 @@ index = 341, label = "O + IC3H7 <=> H + CH3COCH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.818e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.818e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + IC3H7 <=> H + CH3COCH3""", ) @@ -2796,7 +2796,7 @@ index = 342, label = "O + IC3H7 <=> CH3 + CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.818e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.818e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + IC3H7 <=> CH3 + CH3CHO""", ) @@ -2805,7 +2805,7 @@ label = "HO2 + NC3H7 => OH + CH2O + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + NC3H7 => OH + CH2O + C2H5""", ) @@ -2814,7 +2814,7 @@ label = "CH3O2 + NC3H7 => CH3O + CH2O + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + NC3H7 => CH3O + CH2O + C2H5""", ) @@ -2823,7 +2823,7 @@ label = "HO2 + IC3H7 => OH + CH3 + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + IC3H7 => OH + CH3 + CH3CHO""", ) @@ -2832,7 +2832,7 @@ label = "CH3O2 + IC3H7 => CH3 + CH3O + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + IC3H7 => CH3 + CH3O + CH3CHO""", ) @@ -2841,7 +2841,7 @@ label = "CH3 + C2H3 <=> C3H6", degeneracy = 1.0, duplicate = True, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1341,'K'), T1=(60000,'K'), T2=(10140,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1341,'K'), T1=(60000,'K'), T2=(10140,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CH3 + C2H3 <=> C3H6""", ) @@ -2850,7 +2850,7 @@ label = "CH2(S) + C2H4 <=> C3H6", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.82e+57,'cm^3/(mol*s)'), n=-14.3, Ea=(17100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.84e+59,'cm^3/(mol*s)'), n=-14.4, Ea=(18400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.13e+58,'cm^3/(mol*s)'), n=-13.5, Ea=(20400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.48e+52,'cm^3/(mol*s)'), n=-11.6, Ea=(20700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.07e+47,'cm^3/(mol*s)'), n=-9.85, Ea=(22100,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.15e+45,'cm^3/(mol*s)'), n=-11.1, Ea=(6145.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.83e+45,'cm^3/(mol*s)'), n=-10.7, Ea=(6638.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+40,'cm^3/(mol*s)'), n=-8.77, Ea=(5863.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.27e+32,'cm^3/(mol*s)'), n=-6.14, Ea=(4317.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.28e+24,'cm^3/(mol*s)'), n=-3.49, Ea=(2529.9,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.82e+57,'cm^3/(mol*s)'), n=-14.3, Ea=(17100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.84e+59,'cm^3/(mol*s)'), n=-14.4, Ea=(18400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.13e+58,'cm^3/(mol*s)'), n=-13.5, Ea=(20400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.48e+52,'cm^3/(mol*s)'), n=-11.6, Ea=(20700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.07e+47,'cm^3/(mol*s)'), n=-9.85, Ea=(22100,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.15e+45,'cm^3/(mol*s)'), n=-11.1, Ea=(6145.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.83e+45,'cm^3/(mol*s)'), n=-10.7, Ea=(6638.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+40,'cm^3/(mol*s)'), n=-8.77, Ea=(5863.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.27e+32,'cm^3/(mol*s)'), n=-6.14, Ea=(4317.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.28e+24,'cm^3/(mol*s)'), n=-3.49, Ea=(2529.9,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + C2H4 <=> C3H6""", ) @@ -2859,7 +2859,7 @@ label = "CH2(S) + C2H4 <=> H + C3H5-A", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.2e+19,'cm^3/(mol*s)'), n=-2.06, Ea=(1150,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.27e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(2650,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.44e+35,'cm^3/(mol*s)'), n=-6.55, Ea=(13900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.18e+28,'cm^3/(mol*s)'), n=-4.09, Ea=(14000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.51e+26,'cm^3/(mol*s)'), n=-3.58, Ea=(18900,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=1.62, Ea=(-3174.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(137000,'cm^3/(mol*s)'), n=2.15, Ea=(-3799.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.89e+14,'cm^3/(mol*s)'), n=-0.42, Ea=(1237.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.45e+10,'cm^3/(mol*s)'), n=0.67, Ea=(750.93,'cal/mol'), T0=(1,'K')), Arrhenius(A=(181,'cm^3/(mol*s)'), n=2.97, Ea=(-746.03,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.2e+19,'cm^3/(mol*s)'), n=-2.06, Ea=(1150,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.27e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(2650,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.44e+35,'cm^3/(mol*s)'), n=-6.55, Ea=(13900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.18e+28,'cm^3/(mol*s)'), n=-4.09, Ea=(14000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.51e+26,'cm^3/(mol*s)'), n=-3.58, Ea=(18900,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=1.62, Ea=(-3174.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(137000,'cm^3/(mol*s)'), n=2.15, Ea=(-3799.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.89e+14,'cm^3/(mol*s)'), n=-0.42, Ea=(1237.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.45e+10,'cm^3/(mol*s)'), n=0.67, Ea=(750.93,'cal/mol'), T0=(1,'K')), Arrhenius(A=(181,'cm^3/(mol*s)'), n=2.97, Ea=(-746.03,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + C2H4 <=> H + C3H5-A""", ) @@ -2868,7 +2868,7 @@ label = "CH2(S) + C2H4 <=> CH3 + C2H3", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.77e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(6790,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.68e+19,'cm^3/(mol*s)'), n=-1.8, Ea=(4310,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.16e+24,'cm^3/(mol*s)'), n=-3.19, Ea=(9760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.89e+24,'cm^3/(mol*s)'), n=-3.07, Ea=(13900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.36e+29,'cm^3/(mol*s)'), n=-4.28, Ea=(23800,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.3e+12,'cm^3/(mol*s)'), n=0.19, Ea=(-110.41,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.26e+11,'cm^3/(mol*s)'), n=0.54, Ea=(47.81,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.92e+09,'cm^3/(mol*s)'), n=1.02, Ea=(599.77,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.47e+08,'cm^3/(mol*s)'), n=1.33, Ea=(1228.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.11e+10,'cm^3/(mol*s)'), n=0.55, Ea=(5506.5,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.77e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(6790,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.68e+19,'cm^3/(mol*s)'), n=-1.8, Ea=(4310,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.16e+24,'cm^3/(mol*s)'), n=-3.19, Ea=(9760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.89e+24,'cm^3/(mol*s)'), n=-3.07, Ea=(13900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.36e+29,'cm^3/(mol*s)'), n=-4.28, Ea=(23800,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.3e+12,'cm^3/(mol*s)'), n=0.19, Ea=(-110.41,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.26e+11,'cm^3/(mol*s)'), n=0.54, Ea=(47.81,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.92e+09,'cm^3/(mol*s)'), n=1.02, Ea=(599.77,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.47e+08,'cm^3/(mol*s)'), n=1.33, Ea=(1228.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.11e+10,'cm^3/(mol*s)'), n=0.55, Ea=(5506.5,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + C2H4 <=> CH3 + C2H3""", ) @@ -2877,7 +2877,7 @@ label = "CH3 + C2H3 <=> H + C3H5-A", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.12e+29,'cm^3/(mol*s)'), n=-4.95, Ea=(8000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.86e+30,'cm^3/(mol*s)'), n=-5.03, Ea=(11300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+29,'cm^3/(mol*s)'), n=-4.57, Ea=(14400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.32e+30,'cm^3/(mol*s)'), n=-4.54, Ea=(19300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.16e+28,'cm^3/(mol*s)'), n=-4.03, Ea=(23800,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.73e+15,'cm^3/(mol*s)'), n=-0.77, Ea=(1195.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.06e+13,'cm^3/(mol*s)'), n=-0.074, Ea=(1428.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.48e+10,'cm^3/(mol*s)'), n=0.6, Ea=(1421.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+06,'cm^3/(mol*s)'), n=1.71, Ea=(1056.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.137,'cm^3/(mol*s)'), n=3.91, Ea=(-353.55,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.12e+29,'cm^3/(mol*s)'), n=-4.95, Ea=(8000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.86e+30,'cm^3/(mol*s)'), n=-5.03, Ea=(11300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+29,'cm^3/(mol*s)'), n=-4.57, Ea=(14400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.32e+30,'cm^3/(mol*s)'), n=-4.54, Ea=(19300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.16e+28,'cm^3/(mol*s)'), n=-4.03, Ea=(23800,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.73e+15,'cm^3/(mol*s)'), n=-0.77, Ea=(1195.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.06e+13,'cm^3/(mol*s)'), n=-0.074, Ea=(1428.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.48e+10,'cm^3/(mol*s)'), n=0.6, Ea=(1421.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+06,'cm^3/(mol*s)'), n=1.71, Ea=(1056.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.137,'cm^3/(mol*s)'), n=3.91, Ea=(-353.55,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H3 <=> H + C3H5-A""", ) @@ -2886,7 +2886,7 @@ label = "C3H6 <=> CH3 + C2H3", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.88e+78,'s^-1'), n=-18.7, Ea=(130000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.73e+76,'s^-1'), n=-17.9, Ea=(132000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+75,'s^-1'), n=-17.2, Ea=(134000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.12e+71,'s^-1'), n=-15.8, Ea=(136000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.15e+64,'s^-1'), n=-13.4, Ea=(135000,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.69e+59,'s^-1'), n=-13.6, Ea=(113290,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+60,'s^-1'), n=-13.7, Ea=(114890,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.7e+54,'s^-1'), n=-11.8, Ea=(113840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+47,'s^-1'), n=-9.27, Ea=(111510,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.29e+38,'s^-1'), n=-6.7, Ea=(108740,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.88e+78,'s^-1'), n=-18.7, Ea=(130000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.73e+76,'s^-1'), n=-17.9, Ea=(132000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+75,'s^-1'), n=-17.2, Ea=(134000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.12e+71,'s^-1'), n=-15.8, Ea=(136000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.15e+64,'s^-1'), n=-13.4, Ea=(135000,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.69e+59,'s^-1'), n=-13.6, Ea=(113290,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+60,'s^-1'), n=-13.7, Ea=(114890,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.7e+54,'s^-1'), n=-11.8, Ea=(113840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+47,'s^-1'), n=-9.27, Ea=(111510,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.29e+38,'s^-1'), n=-6.7, Ea=(108740,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 <=> CH3 + C2H3""", ) @@ -2895,7 +2895,7 @@ label = "C3H6 <=> H + C3H5-A", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(9.16e+74,'s^-1'), n=-17.6, Ea=(120000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.73e+70,'s^-1'), n=-16, Ea=(120000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.08e+71,'s^-1'), n=-15.9, Ea=(124860,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+65,'s^-1'), n=-14.2, Ea=(125000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.05e+56,'s^-1'), n=-11.5, Ea=(122000,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.98e+54,'s^-1'), n=-12.3, Ea=(101200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.37e+43,'s^-1'), n=-8.87, Ea=(96365,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.28e+42,'s^-1'), n=-8.51, Ea=(98004,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.73e+35,'s^-1'), n=-6.26, Ea=(95644,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.34e+28,'s^-1'), n=-4.06, Ea=(93114,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(9.16e+74,'s^-1'), n=-17.6, Ea=(120000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.73e+70,'s^-1'), n=-16, Ea=(120000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.08e+71,'s^-1'), n=-15.9, Ea=(124860,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+65,'s^-1'), n=-14.2, Ea=(125000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.05e+56,'s^-1'), n=-11.5, Ea=(122000,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.98e+54,'s^-1'), n=-12.3, Ea=(101200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.37e+43,'s^-1'), n=-8.87, Ea=(96365,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.28e+42,'s^-1'), n=-8.51, Ea=(98004,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.73e+35,'s^-1'), n=-6.26, Ea=(95644,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.34e+28,'s^-1'), n=-4.06, Ea=(93114,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 <=> H + C3H5-A""", ) @@ -2904,7 +2904,7 @@ label = "H + C3H5-T <=> C3H6", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.96e+60,'cm^3/(mol*s)'), n=-15.2, Ea=(18000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+62,'cm^3/(mol*s)'), n=-15.1, Ea=(20100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.31e+60,'cm^3/(mol*s)'), n=-14, Ea=(21900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.69e+54,'cm^3/(mol*s)'), n=-12, Ea=(22100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+50,'cm^3/(mol*s)'), n=-10.4, Ea=(23300,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.49e+48,'cm^3/(mol*s)'), n=-12, Ea=(7203.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.76e+46,'cm^3/(mol*s)'), n=-11.1, Ea=(7629.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.09e+40,'cm^3/(mol*s)'), n=-8.66, Ea=(6447.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.38e+31,'cm^3/(mol*s)'), n=-5.73, Ea=(4506,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.69e+25,'cm^3/(mol*s)'), n=-3.83, Ea=(3250.4,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.96e+60,'cm^3/(mol*s)'), n=-15.2, Ea=(18000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.2e+62,'cm^3/(mol*s)'), n=-15.1, Ea=(20100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.31e+60,'cm^3/(mol*s)'), n=-14, Ea=(21900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.69e+54,'cm^3/(mol*s)'), n=-12, Ea=(22100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+50,'cm^3/(mol*s)'), n=-10.4, Ea=(23300,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.49e+48,'cm^3/(mol*s)'), n=-12, Ea=(7203.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.76e+46,'cm^3/(mol*s)'), n=-11.1, Ea=(7629.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.09e+40,'cm^3/(mol*s)'), n=-8.66, Ea=(6447.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.38e+31,'cm^3/(mol*s)'), n=-5.73, Ea=(4506,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.69e+25,'cm^3/(mol*s)'), n=-3.83, Ea=(3250.4,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H5-T <=> C3H6""", ) @@ -2913,7 +2913,7 @@ label = "H + C3H5-T <=> H + C3H5-A", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.11e+17,'cm^3/(mol*s)'), n=-1.08, Ea=(1290,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.05e+29,'cm^3/(mol*s)'), n=-4.91, Ea=(8540,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.98e+30,'cm^3/(mol*s)'), n=-4.79, Ea=(12000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.22e+28,'cm^3/(mol*s)'), n=-4.14, Ea=(15400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.28e+29,'cm^3/(mol*s)'), n=-4.12, Ea=(20900,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(6410,'cm^3/(mol*s)'), n=2.61, Ea=(-3778.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.19e+14,'cm^3/(mol*s)'), n=-0.3, Ea=(1090.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.17e+11,'cm^3/(mol*s)'), n=0.49, Ea=(1184.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.79e+09,'cm^3/(mol*s)'), n=1.09, Ea=(1187.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6750,'cm^3/(mol*s)'), n=2.7, Ea=(373.8,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.11e+17,'cm^3/(mol*s)'), n=-1.08, Ea=(1290,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.05e+29,'cm^3/(mol*s)'), n=-4.91, Ea=(8540,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.98e+30,'cm^3/(mol*s)'), n=-4.79, Ea=(12000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.22e+28,'cm^3/(mol*s)'), n=-4.14, Ea=(15400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.28e+29,'cm^3/(mol*s)'), n=-4.12, Ea=(20900,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(6410,'cm^3/(mol*s)'), n=2.61, Ea=(-3778.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.19e+14,'cm^3/(mol*s)'), n=-0.3, Ea=(1090.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.17e+11,'cm^3/(mol*s)'), n=0.49, Ea=(1184.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.79e+09,'cm^3/(mol*s)'), n=1.09, Ea=(1187.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6750,'cm^3/(mol*s)'), n=2.7, Ea=(373.8,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H5-T <=> H + C3H5-A""", ) @@ -2922,7 +2922,7 @@ label = "H + C3H5-T <=> CH3 + C2H3", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.31e+16,'cm^3/(mol*s)'), n=-0.69, Ea=(5200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.04e+16,'cm^3/(mol*s)'), n=-0.81, Ea=(4800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.01e+24,'cm^3/(mol*s)'), n=-2.86, Ea=(10900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.75e+26,'cm^3/(mol*s)'), n=-3.31, Ea=(15800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.15e+32,'cm^3/(mol*s)'), n=-4.83, Ea=(26000,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.04e+13,'cm^3/(mol*s)'), n=-0.14, Ea=(1150,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.17e+10,'cm^3/(mol*s)'), n=0.67, Ea=(673.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.97e+08,'cm^3/(mol*s)'), n=1.36, Ea=(1596.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.41e+07,'cm^3/(mol*s)'), n=1.57, Ea=(2108.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.7e+12,'cm^3/(mol*s)'), n=0.32, Ea=(6791.8,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.31e+16,'cm^3/(mol*s)'), n=-0.69, Ea=(5200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.04e+16,'cm^3/(mol*s)'), n=-0.81, Ea=(4800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.01e+24,'cm^3/(mol*s)'), n=-2.86, Ea=(10900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.75e+26,'cm^3/(mol*s)'), n=-3.31, Ea=(15800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.15e+32,'cm^3/(mol*s)'), n=-4.83, Ea=(26000,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.04e+13,'cm^3/(mol*s)'), n=-0.14, Ea=(1150,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.17e+10,'cm^3/(mol*s)'), n=0.67, Ea=(673.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.97e+08,'cm^3/(mol*s)'), n=1.36, Ea=(1596.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.41e+07,'cm^3/(mol*s)'), n=1.57, Ea=(2108.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.7e+12,'cm^3/(mol*s)'), n=0.32, Ea=(6791.8,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H5-T <=> CH3 + C2H3""", ) @@ -2930,7 +2930,7 @@ index = 357, label = "C3H6 <=> H + C3H5-S", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.71e+69,'s^-1'), n=-16.09, Ea=(140000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.71e+69,'s^-1'), n=-16.09, Ea=(140000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 <=> H + C3H5-S""", ) @@ -2938,7 +2938,7 @@ index = 358, label = "H + C3H6 <=> H2 + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(364400,'cm^3/(mol*s)'), n=2.455, Ea=(4361.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(364400,'cm^3/(mol*s)'), n=2.455, Ea=(4361.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H6 <=> H2 + C3H5-A""", ) @@ -2946,7 +2946,7 @@ index = 359, label = "O2 + C3H6 <=> HO2 + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(46192.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(46192.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H6 <=> HO2 + C3H5-A""", ) @@ -2954,7 +2954,7 @@ index = 360, label = "O + C3H6 <=> OH + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.24e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.24e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H6 <=> OH + C3H5-A""", ) @@ -2962,7 +2962,7 @@ index = 361, label = "OH + C3H6 <=> H2O + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.46e+06,'cm^3/(mol*s)'), n=2.072, Ea=(1050.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.46e+06,'cm^3/(mol*s)'), n=2.072, Ea=(1050.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H6 <=> H2O + C3H5-A""", ) @@ -2970,7 +2970,7 @@ index = 362, label = "HO2 + C3H6 <=> H2O2 + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.0307,'cm^3/(mol*s)'), n=4.403, Ea=(13547.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.0307,'cm^3/(mol*s)'), n=4.403, Ea=(13547.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H6 <=> H2O2 + C3H5-A""", ) @@ -2978,7 +2978,7 @@ index = 363, label = "CH3 + C3H6 <=> CH4 + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H6 <=> CH4 + C3H5-A""", ) @@ -2986,7 +2986,7 @@ index = 364, label = "CH3O + C3H6 <=> CH3OH + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.4e+10,'cm^3/(mol*s)'), n=0, Ea=(2600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.4e+10,'cm^3/(mol*s)'), n=0, Ea=(2600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C3H6 <=> CH3OH + C3H5-A""", ) @@ -2994,7 +2994,7 @@ index = 365, label = "CH3O2 + C3H6 <=> CH3O2H + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.0768,'cm^3/(mol*s)'), n=4.403, Ea=(13547.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.0768,'cm^3/(mol*s)'), n=4.403, Ea=(13547.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C3H6 <=> CH3O2H + C3H5-A""", ) @@ -3002,7 +3002,7 @@ index = 366, label = "C2H5 + C3H6 <=> C2H6 + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C3H6 <=> C2H6 + C3H5-A""", ) @@ -3010,7 +3010,7 @@ index = 367, label = "C2H5O2 + C3H6 <=> C2H5O2H + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.0768,'cm^3/(mol*s)'), n=4.403, Ea=(13547.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.0768,'cm^3/(mol*s)'), n=4.403, Ea=(13547.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + C3H6 <=> C2H5O2H + C3H5-A""", ) @@ -3018,7 +3018,7 @@ index = 368, label = "H + C3H6 <=> H2 + C3H5-T", degeneracy = 1.0, - kinetics = Arrhenius(A=(149.8,'cm^3/(mol*s)'), n=3.381, Ea=(8909.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(149.8,'cm^3/(mol*s)'), n=3.381, Ea=(8909.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H6 <=> H2 + C3H5-T""", ) @@ -3026,7 +3026,7 @@ index = 369, label = "O + C3H6 <=> OH + C3H5-T", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7632,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7632,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H6 <=> OH + C3H5-T""", ) @@ -3034,7 +3034,7 @@ index = 370, label = "OH + C3H6 <=> H2O + C3H5-T", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.979, Ea=(2235.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.979, Ea=(2235.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H6 <=> H2O + C3H5-T""", ) @@ -3042,7 +3042,7 @@ index = 371, label = "HO2 + C3H6 <=> H2O2 + C3H5-T", degeneracy = 1.0, - kinetics = Arrhenius(A=(15600,'cm^3/(mol*s)'), n=2.82, Ea=(24427.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(15600,'cm^3/(mol*s)'), n=2.82, Ea=(24427.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H6 <=> H2O2 + C3H5-T""", ) @@ -3050,7 +3050,7 @@ index = 372, label = "O2 + C3H6 <=> HO2 + C3H5-T", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(58770,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(58770,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H6 <=> HO2 + C3H5-T""", ) @@ -3058,7 +3058,7 @@ index = 373, label = "CH3 + C3H6 <=> CH4 + C3H5-T", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H6 <=> CH4 + C3H5-T""", ) @@ -3067,7 +3067,7 @@ label = "H + C3H6 <=> H2 + C3H5-S", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(510.1,'cm^3/(mol*s)'), n=3.234, Ea=(12357,'cal/mol'), T0=(1,'K')), Arrhenius(A=(396.9,'cm^3/(mol*s)'), n=3.252, Ea=(12007,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(510.1,'cm^3/(mol*s)'), n=3.234, Ea=(12357,'cal/mol'), T0=(1,'K')), Arrhenius(A=(396.9,'cm^3/(mol*s)'), n=3.252, Ea=(12007,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H6 <=> H2 + C3H5-S""", ) @@ -3075,7 +3075,7 @@ index = 375, label = "O2 + C3H6 <=> HO2 + C3H5-S", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(62270,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(62270,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H6 <=> HO2 + C3H5-S""", ) @@ -3083,7 +3083,7 @@ index = 376, label = "O + C3H6 <=> OH + C3H5-S", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8959.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8959.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H6 <=> OH + C3H5-S""", ) @@ -3091,7 +3091,7 @@ index = 377, label = "OH + C3H6 <=> H2O + C3H5-S", degeneracy = 1.0, - kinetics = Arrhenius(A=(186000,'cm^3/(mol*s)'), n=2.369, Ea=(2502,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(186000,'cm^3/(mol*s)'), n=2.369, Ea=(2502,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H6 <=> H2O + C3H5-S""", ) @@ -3099,7 +3099,7 @@ index = 378, label = "HO2 + C3H6 <=> H2O2 + C3H5-S", degeneracy = 1.0, - kinetics = Arrhenius(A=(957,'cm^3/(mol*s)'), n=3.059, Ea=(20798.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(957,'cm^3/(mol*s)'), n=3.059, Ea=(20798.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H6 <=> H2O2 + C3H5-S""", ) @@ -3107,7 +3107,7 @@ index = 379, label = "CH3 + C3H6 <=> CH4 + C3H5-S", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.348,'cm^3/(mol*s)'), n=3.5, Ea=(12850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.348,'cm^3/(mol*s)'), n=3.5, Ea=(12850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H6 <=> CH4 + C3H5-S""", ) @@ -3115,7 +3115,7 @@ index = 380, label = "O + C3H6 <=> HCO + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.45e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.45e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H6 <=> HCO + C2H5""", ) @@ -3124,7 +3124,7 @@ label = "O + C3H6 => H + CH3 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.05e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.05e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H6 => H + CH3 + CH2CO""", ) @@ -3133,7 +3133,7 @@ label = "O + C3H6 => H + H + CH3CHCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.05e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.05e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H6 => H + H + CH3CHCO""", ) @@ -3142,7 +3142,7 @@ label = "H + C3H6 <=> NC3H7", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(7.99e+81,'cm^3/(mol*s)'), n=-23.161, Ea=(22239,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.24e+68,'cm^3/(mol*s)'), n=-18.427, Ea=(19665,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.04e+49,'cm^3/(mol*s)'), n=-11.5, Ea=(15359,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+41,'cm^3/(mol*s)'), n=-8.892, Ea=(14637,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.85e+26,'cm^3/(mol*s)'), n=-5.83, Ea=(3865.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.82e+30,'cm^3/(mol*s)'), n=-6.49, Ea=(5470.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.78e+28,'cm^3/(mol*s)'), n=-5.57, Ea=(5625.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.46e+25,'cm^3/(mol*s)'), n=-4.28, Ea=(5247.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.22e+27,'cm^3/(mol*s)'), n=-4.39, Ea=(9345.8,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(7.99e+81,'cm^3/(mol*s)'), n=-23.161, Ea=(22239,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.24e+68,'cm^3/(mol*s)'), n=-18.427, Ea=(19665,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.04e+49,'cm^3/(mol*s)'), n=-11.5, Ea=(15359,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+41,'cm^3/(mol*s)'), n=-8.892, Ea=(14637,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.85e+26,'cm^3/(mol*s)'), n=-5.83, Ea=(3865.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.82e+30,'cm^3/(mol*s)'), n=-6.49, Ea=(5470.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.78e+28,'cm^3/(mol*s)'), n=-5.57, Ea=(5625.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.46e+25,'cm^3/(mol*s)'), n=-4.28, Ea=(5247.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.22e+27,'cm^3/(mol*s)'), n=-4.39, Ea=(9345.8,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H6 <=> NC3H7""", ) @@ -3151,7 +3151,7 @@ label = "H + C3H6 <=> CH3 + C2H4", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.54e+09,'cm^3/(mol*s)'), n=1.35, Ea=(2542,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.88e+10,'cm^3/(mol*s)'), n=0.87, Ea=(3599.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+12,'cm^3/(mol*s)'), n=0.47, Ea=(5431.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.25e+22,'cm^3/(mol*s)'), n=-2.6, Ea=(12898,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.32e+23,'cm^3/(mol*s)'), n=-2.42, Ea=(16500,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(124000,'cm^3/(mol*s)'), n=2.52, Ea=(3679.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2510,'cm^3/(mol*s)'), n=2.91, Ea=(3980.9,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.54e+09,'cm^3/(mol*s)'), n=1.35, Ea=(2542,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.88e+10,'cm^3/(mol*s)'), n=0.87, Ea=(3599.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+12,'cm^3/(mol*s)'), n=0.47, Ea=(5431.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.25e+22,'cm^3/(mol*s)'), n=-2.6, Ea=(12898,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.32e+23,'cm^3/(mol*s)'), n=-2.42, Ea=(16500,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(124000,'cm^3/(mol*s)'), n=2.52, Ea=(3679.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2510,'cm^3/(mol*s)'), n=2.91, Ea=(3980.9,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H6 <=> CH3 + C2H4""", ) @@ -3160,7 +3160,7 @@ label = "H + C3H6 <=> IC3H7", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.35e+44,'cm^3/(mol*s)'), n=-10.68, Ea=(8196.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.11e+57,'cm^3/(mol*s)'), n=-14.23, Ea=(15147,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.26e+61,'cm^3/(mol*s)'), n=-14.94, Ea=(20161,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+56,'cm^3/(mol*s)'), n=-13.12, Ea=(20667,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.11e+50,'cm^3/(mol*s)'), n=-10.8, Ea=(20202,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.17e+130,'cm^3/(mol*s)'), n=-32.58, Ea=(136140,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.25e+29,'cm^3/(mol*s)'), n=-5.84, Ea=(4241.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+30,'cm^3/(mol*s)'), n=-5.63, Ea=(5613.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.11e+26,'cm^3/(mol*s)'), n=-4.44, Ea=(5182.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.73e+23,'cm^3/(mol*s)'), n=-3.26, Ea=(4597,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.35e+44,'cm^3/(mol*s)'), n=-10.68, Ea=(8196.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.11e+57,'cm^3/(mol*s)'), n=-14.23, Ea=(15147,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.26e+61,'cm^3/(mol*s)'), n=-14.94, Ea=(20161,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+56,'cm^3/(mol*s)'), n=-13.12, Ea=(20667,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.11e+50,'cm^3/(mol*s)'), n=-10.8, Ea=(20202,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.17e+130,'cm^3/(mol*s)'), n=-32.58, Ea=(136140,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.25e+29,'cm^3/(mol*s)'), n=-5.84, Ea=(4241.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+30,'cm^3/(mol*s)'), n=-5.63, Ea=(5613.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.11e+26,'cm^3/(mol*s)'), n=-4.44, Ea=(5182.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.73e+23,'cm^3/(mol*s)'), n=-3.26, Ea=(4597,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H6 <=> IC3H7""", ) @@ -3169,7 +3169,7 @@ label = "CH3 + C2H4 <=> NC3H7", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.67e+48,'cm^3/(mol*s)'), n=-12.54, Ea=(18206,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+49,'cm^3/(mol*s)'), n=-12.04, Ea=(20001,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.67e+47,'cm^3/(mol*s)'), n=-11.17, Ea=(22366,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.81e+45,'cm^3/(mol*s)'), n=-10.03, Ea=(23769,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.04e+40,'cm^3/(mol*s)'), n=-8.25, Ea=(24214,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.12e+43,'cm^3/(mol*s)'), n=-11.3, Ea=(13080,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.28e+39,'cm^3/(mol*s)'), n=-9.88, Ea=(13164,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+33,'cm^3/(mol*s)'), n=-7.46, Ea=(12416,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.85e+27,'cm^3/(mol*s)'), n=-5.38, Ea=(11455,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+21,'cm^3/(mol*s)'), n=-3.17, Ea=(10241,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.67e+48,'cm^3/(mol*s)'), n=-12.54, Ea=(18206,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+49,'cm^3/(mol*s)'), n=-12.04, Ea=(20001,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.67e+47,'cm^3/(mol*s)'), n=-11.17, Ea=(22366,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.81e+45,'cm^3/(mol*s)'), n=-10.03, Ea=(23769,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.04e+40,'cm^3/(mol*s)'), n=-8.25, Ea=(24214,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.12e+43,'cm^3/(mol*s)'), n=-11.3, Ea=(13080,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.28e+39,'cm^3/(mol*s)'), n=-9.88, Ea=(13164,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+33,'cm^3/(mol*s)'), n=-7.46, Ea=(12416,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.85e+27,'cm^3/(mol*s)'), n=-5.38, Ea=(11455,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+21,'cm^3/(mol*s)'), n=-3.17, Ea=(10241,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H4 <=> NC3H7""", ) @@ -3177,7 +3177,7 @@ index = 387, label = "HO2 + C3H6 <=> O2 + IC3H7", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.013,0.9869,9.87,98.69],'atm'), arrhenius=[Arrhenius(A=(1.02e+07,'cm^3/(mol*s)'), n=1.16, Ea=(10273,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.31e+20,'cm^3/(mol*s)'), n=-2.58, Ea=(19078,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.14e+28,'cm^3/(mol*s)'), n=-4.92, Ea=(26212,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.87e+22,'cm^3/(mol*s)'), n=-3.09, Ea=(26586,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.013,0.9869,9.87,98.69],'atm'), arrhenius=[Arrhenius(A=(1.02e+07,'cm^3/(mol*s)'), n=1.16, Ea=(10273,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.31e+20,'cm^3/(mol*s)'), n=-2.58, Ea=(19078,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.14e+28,'cm^3/(mol*s)'), n=-4.92, Ea=(26212,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.87e+22,'cm^3/(mol*s)'), n=-3.09, Ea=(26586,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H6 <=> O2 + IC3H7""", ) @@ -3185,7 +3185,7 @@ index = 388, label = "H + C3H5-A <=> H2 + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(1232,'cm^3/(mol*s)'), n=3.035, Ea=(2582,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1232,'cm^3/(mol*s)'), n=3.035, Ea=(2582,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H5-A <=> H2 + C3H4-A""", ) @@ -3193,7 +3193,7 @@ index = 389, label = "OH + C3H5-A <=> H2O + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H5-A <=> H2O + C3H4-A""", ) @@ -3201,7 +3201,7 @@ index = 390, label = "CH3 + C3H5-A <=> CH4 + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H5-A <=> CH4 + C3H4-A""", ) @@ -3209,7 +3209,7 @@ index = 391, label = "C2H5 + C3H5-A <=> C2H6 + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C3H5-A <=> C2H6 + C3H4-A""", ) @@ -3217,7 +3217,7 @@ index = 392, label = "C2H3 + C3H5-A <=> C2H4 + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C3H5-A <=> C2H4 + C3H4-A""", ) @@ -3225,7 +3225,7 @@ index = 393, label = "C3H4-A + C3H4-A <=> C3H5-A + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(64746.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(64746.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + C3H4-A <=> C3H5-A + C3H3""", ) @@ -3233,7 +3233,7 @@ index = 394, label = "H + C3H5-S <=> H2 + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.333e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.333e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H5-S <=> H2 + C3H4-A""", ) @@ -3241,7 +3241,7 @@ index = 395, label = "CH3 + C3H5-S <=> CH4 + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H5-S <=> CH4 + C3H4-A""", ) @@ -3249,7 +3249,7 @@ index = 396, label = "H + C3H5-S <=> H2 + C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H5-S <=> H2 + C3H4-P""", ) @@ -3257,7 +3257,7 @@ index = 397, label = "CH3 + C3H5-S <=> CH4 + C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H5-S <=> CH4 + C3H4-P""", ) @@ -3265,7 +3265,7 @@ index = 398, label = "H + C3H5-T <=> H2 + C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H5-T <=> H2 + C3H4-P""", ) @@ -3273,7 +3273,7 @@ index = 399, label = "CH3 + C3H5-T <=> CH4 + C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H5-T <=> CH4 + C3H4-P""", ) @@ -3281,7 +3281,7 @@ index = 400, label = "C3H5-A + C3H5-A <=> C3H6 + C3H4-A", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([1,4,10],'atm'), arrhenius=[Arrhenius(A=(4.77e+40,'cm^3/(mol*s)'), n=-9.3, Ea=(12470,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.97e+32,'cm^3/(mol*s)'), n=-6.8, Ea=(9180,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.46e+28,'cm^3/(mol*s)'), n=-5.5, Ea=(7410,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([1,4,10],'atm'), arrhenius=[Arrhenius(A=(4.77e+40,'cm^3/(mol*s)'), n=-9.3, Ea=(12470,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.97e+32,'cm^3/(mol*s)'), n=-6.8, Ea=(9180,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.46e+28,'cm^3/(mol*s)'), n=-5.5, Ea=(7410,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C3H5-A <=> C3H6 + C3H4-A""", ) @@ -3289,7 +3289,7 @@ index = 401, label = "C2H5 + C3H5-A <=> C2H4 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C3H5-A <=> C2H4 + C3H6""", ) @@ -3297,7 +3297,7 @@ index = 402, label = "HCO + C3H5-A <=> CO + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C3H5-A <=> CO + C3H6""", ) @@ -3305,7 +3305,7 @@ index = 403, label = "HCO + C3H5-S <=> CO + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C3H5-S <=> CO + C3H6""", ) @@ -3313,7 +3313,7 @@ index = 404, label = "HCO + C3H5-T <=> CO + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C3H5-T <=> CO + C3H6""", ) @@ -3321,7 +3321,7 @@ index = 405, label = "O + C3H5-S <=> HCO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H5-S <=> HCO + C2H4""", ) @@ -3330,7 +3330,7 @@ label = "OH + C3H5-S => H + HCO + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H5-S => H + HCO + C2H4""", ) @@ -3339,7 +3339,7 @@ label = "HO2 + C3H5-S => OH + HCO + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H5-S => OH + HCO + C2H4""", ) @@ -3347,7 +3347,7 @@ index = 408, label = "O + C3H5-T <=> CH3 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H5-T <=> CH3 + CH2CO""", ) @@ -3356,7 +3356,7 @@ label = "OH + C3H5-T => H + CH3 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H5-T => H + CH3 + CH2CO""", ) @@ -3365,7 +3365,7 @@ label = "HO2 + C3H5-T => OH + CH3 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H5-T => OH + CH3 + CH2CO""", ) @@ -3374,7 +3374,7 @@ label = "OH + C3H5-A => H + H + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(5.3e+37,'cm^3/(mol*s)'), n=-6.71, Ea=(29306,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+20,'cm^3/(mol*s)'), n=-1.56, Ea=(26330,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(5.3e+37,'cm^3/(mol*s)'), n=-6.71, Ea=(29306,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+20,'cm^3/(mol*s)'), n=-1.56, Ea=(26330,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H5-A => H + H + C2H3CHO""", ) @@ -3382,7 +3382,7 @@ index = 412, label = "O2 + C3H5-A <=> HO2 + C3H4-A", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22428,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.18e+21,'cm^3/(mol*s)'), n=-2.85, Ea=(30755,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22428,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.18e+21,'cm^3/(mol*s)'), n=-2.85, Ea=(30755,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H5-A <=> HO2 + C3H4-A""", ) @@ -3390,7 +3390,7 @@ index = 413, label = "O2 + C3H5-A <=> CH2O + CH3CO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.14e+15,'cm^3/(mol*s)'), n=-1.21, Ea=(21046,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.14e+15,'cm^3/(mol*s)'), n=-1.21, Ea=(21046,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H5-A <=> CH2O + CH3CO""", ) @@ -3398,7 +3398,7 @@ index = 414, label = "O2 + C3H5-A <=> OH + C2H3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.47e+13,'cm^3/(mol*s)'), n=-0.45, Ea=(23017,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([1,10],'atm'), arrhenius=[Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.47e+13,'cm^3/(mol*s)'), n=-0.45, Ea=(23017,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H5-A <=> OH + C2H3CHO""", ) @@ -3406,7 +3406,7 @@ index = 415, label = "O2 + C3H5-S <=> HCO + CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+31,'cm^3/(mol*s)'), n=-5.944, Ea=(5748.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+31,'cm^3/(mol*s)'), n=-5.944, Ea=(5748.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H5-S <=> HCO + CH3CHO""", ) @@ -3414,7 +3414,7 @@ index = 416, label = "O2 + C3H5-S <=> O + CH3CHCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.38e+18,'cm^3/(mol*s)'), n=-2.14, Ea=(5142.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.38e+18,'cm^3/(mol*s)'), n=-2.14, Ea=(5142.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H5-S <=> O + CH3CHCHO""", ) @@ -3422,7 +3422,7 @@ index = 417, label = "O2 + C3H5-S <=> OH + C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+19,'cm^3/(mol*s)'), n=-2.14, Ea=(5142.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+19,'cm^3/(mol*s)'), n=-2.14, Ea=(5142.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H5-S <=> OH + C2H3CHO""", ) @@ -3430,7 +3430,7 @@ index = 418, label = "O2 + C3H5-T <=> O + CH3COCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.86e+25,'cm^3/(mol*s)'), n=-3.751, Ea=(11255.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.86e+25,'cm^3/(mol*s)'), n=-3.751, Ea=(11255.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H5-T <=> O + CH3COCH2""", ) @@ -3438,7 +3438,7 @@ index = 419, label = "O2 + C3H5-T <=> CH2O + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.55e+20,'cm^3/(mol*s)'), n=-2.608, Ea=(1565.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.55e+20,'cm^3/(mol*s)'), n=-2.608, Ea=(1565.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H5-T <=> CH2O + CH3CO""", ) @@ -3446,7 +3446,7 @@ index = 420, label = "O2 + C3H5-T <=> HO2 + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.59e+10,'cm^3/(mol*s)'), n=-0.27, Ea=(-413.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.59e+10,'cm^3/(mol*s)'), n=-0.27, Ea=(-413.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H5-T <=> HO2 + C3H4-A""", ) @@ -3454,7 +3454,7 @@ index = 421, label = "HO2 + C3H5-A <=> OH + C3H5O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=-0.158, Ea=(-1417,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.98e+14,'cm^3/(mol*s)'), n=-0.642, Ea=(-349.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.77e+17,'cm^3/(mol*s)'), n=-1.52, Ea=(2379.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.93e+15,'cm^3/(mol*s)'), n=-0.684, Ea=(3615.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(16400,'cm^3/(mol*s)'), n=2.74, Ea=(1144.4,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=-0.158, Ea=(-1417,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.98e+14,'cm^3/(mol*s)'), n=-0.642, Ea=(-349.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.77e+17,'cm^3/(mol*s)'), n=-1.52, Ea=(2379.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.93e+15,'cm^3/(mol*s)'), n=-0.684, Ea=(3615.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(16400,'cm^3/(mol*s)'), n=2.74, Ea=(1144.4,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H5-A <=> OH + C3H5O""", ) @@ -3462,7 +3462,7 @@ index = 422, label = "HO2 + C3H5-A <=> AC3H5OOH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.91e+31,'cm^3/(mol*s)'), n=-7.23, Ea=(1336.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.31e+42,'cm^3/(mol*s)'), n=-10.3, Ea=(5568.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.03e+45,'cm^3/(mol*s)'), n=-10.6, Ea=(7851.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.79e+37,'cm^3/(mol*s)'), n=-7.92, Ea=(6497.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.44e+32,'cm^3/(mol*s)'), n=-6.01, Ea=(6053.6,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.91e+31,'cm^3/(mol*s)'), n=-7.23, Ea=(1336.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.31e+42,'cm^3/(mol*s)'), n=-10.3, Ea=(5568.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.03e+45,'cm^3/(mol*s)'), n=-10.6, Ea=(7851.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.79e+37,'cm^3/(mol*s)'), n=-7.92, Ea=(6497.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.44e+32,'cm^3/(mol*s)'), n=-6.01, Ea=(6053.6,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H5-A <=> AC3H5OOH""", ) @@ -3470,7 +3470,7 @@ index = 423, label = "HO2 + C3H5-A <=> H2O + C2H3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.09,'cm^3/(mol*s)'), n=3.01, Ea=(-3421.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(63.5,'cm^3/(mol*s)'), n=2.5, Ea=(-2341.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(605000,'cm^3/(mol*s)'), n=1.39, Ea=(595.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(310000,'cm^3/(mol*s)'), n=1.59, Ea=(2677.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.07e-05,'cm^3/(mol*s)'), n=4.59, Ea=(927.5,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.09,'cm^3/(mol*s)'), n=3.01, Ea=(-3421.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(63.5,'cm^3/(mol*s)'), n=2.5, Ea=(-2341.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(605000,'cm^3/(mol*s)'), n=1.39, Ea=(595.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(310000,'cm^3/(mol*s)'), n=1.59, Ea=(2677.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.07e-05,'cm^3/(mol*s)'), n=4.59, Ea=(927.5,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H5-A <=> H2O + C2H3CHO""", ) @@ -3478,7 +3478,7 @@ index = 424, label = "AC3H5OOH <=> H2O + C2H3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.99e+50,'s^-1'), n=-12.7, Ea=(53531.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.72e+47,'s^-1'), n=-11.5, Ea=(54360.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+40,'s^-1'), n=-8.84, Ea=(53179.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.54e+28,'s^-1'), n=-5, Ea=(49919.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.48e+16,'s^-1'), n=-1.12, Ea=(45949.3,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.99e+50,'s^-1'), n=-12.7, Ea=(53531.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.72e+47,'s^-1'), n=-11.5, Ea=(54360.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+40,'s^-1'), n=-8.84, Ea=(53179.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.54e+28,'s^-1'), n=-5, Ea=(49919.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.48e+16,'s^-1'), n=-1.12, Ea=(45949.3,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is AC3H5OOH <=> H2O + C2H3CHO""", ) @@ -3486,7 +3486,7 @@ index = 425, label = "AC3H5OOH <=> OH + C3H5O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.49e+58,'s^-1'), n=-13.9, Ea=(54266.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+54,'s^-1'), n=-12.4, Ea=(54193.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.36e+46,'s^-1'), n=-9.81, Ea=(52468.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.39e+36,'s^-1'), n=-6.54, Ea=(49429,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.28e+27,'s^-1'), n=-3.61, Ea=(46333.1,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.49e+58,'s^-1'), n=-13.9, Ea=(54266.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+54,'s^-1'), n=-12.4, Ea=(54193.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.36e+46,'s^-1'), n=-9.81, Ea=(52468.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.39e+36,'s^-1'), n=-6.54, Ea=(49429,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.28e+27,'s^-1'), n=-3.61, Ea=(46333.1,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is AC3H5OOH <=> OH + C3H5O""", ) @@ -3494,7 +3494,7 @@ index = 426, label = "C3H5O <=> CH2O + C2H3", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(7.26e+06,'s^-1'), n=0.182, Ea=(17815.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.97e+16,'s^-1'), n=-2.5, Ea=(20878.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.64e+23,'s^-1'), n=-4.23, Ea=(23565,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.07e+26,'s^-1'), n=-4.56, Ea=(24622.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+29,'s^-1'), n=-5.37, Ea=(26645,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.63e+31,'s^-1'), n=-5.59, Ea=(28915.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.52e+25,'s^-1'), n=-3.61, Ea=(27863.4,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(7.26e+06,'s^-1'), n=0.182, Ea=(17815.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.97e+16,'s^-1'), n=-2.5, Ea=(20878.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.64e+23,'s^-1'), n=-4.23, Ea=(23565,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.07e+26,'s^-1'), n=-4.56, Ea=(24622.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+29,'s^-1'), n=-5.37, Ea=(26645,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.63e+31,'s^-1'), n=-5.59, Ea=(28915.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.52e+25,'s^-1'), n=-3.61, Ea=(27863.4,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5O <=> CH2O + C2H3""", ) @@ -3502,7 +3502,7 @@ index = 427, label = "C3H5O <=> CH2CH2CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(5.25e-49,'s^-1'), n=15.5, Ea=(-15639.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.44e-22,'s^-1'), n=8.38, Ea=(-3819,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.23e+12,'s^-1'), n=-1.44, Ea=(10829.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.48e+42,'s^-1'), n=-9.91, Ea=(25297.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.88e+38,'s^-1'), n=-8.16, Ea=(25974.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.67e+21,'s^-1'), n=-2.74, Ea=(20337.7,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(5.25e-49,'s^-1'), n=15.5, Ea=(-15639.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.44e-22,'s^-1'), n=8.38, Ea=(-3819,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.23e+12,'s^-1'), n=-1.44, Ea=(10829.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.48e+42,'s^-1'), n=-9.91, Ea=(25297.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.88e+38,'s^-1'), n=-8.16, Ea=(25974.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.67e+21,'s^-1'), n=-2.74, Ea=(20337.7,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5O <=> CH2CH2CHO""", ) @@ -3510,7 +3510,7 @@ index = 428, label = "C3H5O <=> H + C2H3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(3e+15,'s^-1'), n=-2.31, Ea=(14667.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+22,'s^-1'), n=-3.96, Ea=(18283,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.95e+23,'s^-1'), n=-3.99, Ea=(19143.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+25,'s^-1'), n=-4.24, Ea=(20311.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.76e+28,'s^-1'), n=-4.89, Ea=(22765.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.41e+27,'s^-1'), n=-4.28, Ea=(23770.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.57e+20,'s^-1'), n=-2.06, Ea=(22040.1,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(3e+15,'s^-1'), n=-2.31, Ea=(14667.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+22,'s^-1'), n=-3.96, Ea=(18283,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.95e+23,'s^-1'), n=-3.99, Ea=(19143.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+25,'s^-1'), n=-4.24, Ea=(20311.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.76e+28,'s^-1'), n=-4.89, Ea=(22765.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.41e+27,'s^-1'), n=-4.28, Ea=(23770.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.57e+20,'s^-1'), n=-2.06, Ea=(22040.1,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5O <=> H + C2H3CHO""", ) @@ -3518,7 +3518,7 @@ index = 429, label = "C3H5O <=> HCO + C2H4", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(6.62e+16,'s^-1'), n=-2.84, Ea=(13197,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.26e+20,'s^-1'), n=-3.53, Ea=(15469.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.13e+21,'s^-1'), n=-3.64, Ea=(16584.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.07e+24,'s^-1'), n=-4.16, Ea=(18985,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.42e+25,'s^-1'), n=-4.4, Ea=(22382.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.86e+21,'s^-1'), n=-2.73, Ea=(23658.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.75e+08,'s^-1'), n=1.14, Ea=(20922.5,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(6.62e+16,'s^-1'), n=-2.84, Ea=(13197,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.26e+20,'s^-1'), n=-3.53, Ea=(15469.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.13e+21,'s^-1'), n=-3.64, Ea=(16584.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.07e+24,'s^-1'), n=-4.16, Ea=(18985,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.42e+25,'s^-1'), n=-4.4, Ea=(22382.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.86e+21,'s^-1'), n=-2.73, Ea=(23658.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.75e+08,'s^-1'), n=1.14, Ea=(20922.5,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5O <=> HCO + C2H4""", ) @@ -3526,7 +3526,7 @@ index = 430, label = "CH2CH2CHO <=> CH2O + C2H3", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(6.89e-69,'s^-1'), n=21.5, Ea=(2638,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.34e-33,'s^-1'), n=11.1, Ea=(16749.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.11e+26,'s^-1'), n=-6.01, Ea=(44116.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.04e+35,'s^-1'), n=-8.31, Ea=(46919.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.52e+40,'s^-1'), n=-9.19, Ea=(50508.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.85e+35,'s^-1'), n=-7.18, Ea=(52038.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.93e+19,'s^-1'), n=-1.94, Ea=(48440,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(6.89e-69,'s^-1'), n=21.5, Ea=(2638,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.34e-33,'s^-1'), n=11.1, Ea=(16749.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.11e+26,'s^-1'), n=-6.01, Ea=(44116.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.04e+35,'s^-1'), n=-8.31, Ea=(46919.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.52e+40,'s^-1'), n=-9.19, Ea=(50508.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.85e+35,'s^-1'), n=-7.18, Ea=(52038.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.93e+19,'s^-1'), n=-1.94, Ea=(48440,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CH2CHO <=> CH2O + C2H3""", ) @@ -3534,7 +3534,7 @@ index = 431, label = "CH2CH2CHO <=> H + C2H3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(1.61e+10,'s^-1'), n=-1.24, Ea=(32371.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.84e+15,'s^-1'), n=-2.61, Ea=(32878.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.64e+23,'s^-1'), n=-4.6, Ea=(34275.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.58e+31,'s^-1'), n=-6.63, Ea=(37895.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.86e+32,'s^-1'), n=-6.3, Ea=(39990.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.57e+23,'s^-1'), n=-3.14, Ea=(38011.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.52e+12,'s^-1'), n=0.214, Ea=(34570.5,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(1.61e+10,'s^-1'), n=-1.24, Ea=(32371.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.84e+15,'s^-1'), n=-2.61, Ea=(32878.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.64e+23,'s^-1'), n=-4.6, Ea=(34275.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.58e+31,'s^-1'), n=-6.63, Ea=(37895.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.86e+32,'s^-1'), n=-6.3, Ea=(39990.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.57e+23,'s^-1'), n=-3.14, Ea=(38011.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.52e+12,'s^-1'), n=0.214, Ea=(34570.5,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CH2CHO <=> H + C2H3CHO""", ) @@ -3542,7 +3542,7 @@ index = 432, label = "CH2CH2CHO <=> HCO + C2H4", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(2.9e+32,'s^-1'), n=-7.24, Ea=(25687.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+33,'s^-1'), n=-7.28, Ea=(27100.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+35,'s^-1'), n=-7.41, Ea=(29027.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.01e+34,'s^-1'), n=-6.7, Ea=(30018.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.76e+27,'s^-1'), n=-4.63, Ea=(28923.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.11e+19,'s^-1'), n=-1.85, Ea=(26239.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.59e+13,'s^-1'), n=0.063, Ea=(24086.3,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(2.9e+32,'s^-1'), n=-7.24, Ea=(25687.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+33,'s^-1'), n=-7.28, Ea=(27100.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+35,'s^-1'), n=-7.41, Ea=(29027.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.01e+34,'s^-1'), n=-6.7, Ea=(30018.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.76e+27,'s^-1'), n=-4.63, Ea=(28923.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.11e+19,'s^-1'), n=-1.85, Ea=(26239.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.59e+13,'s^-1'), n=0.063, Ea=(24086.3,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CH2CHO <=> HCO + C2H4""", ) @@ -3550,7 +3550,7 @@ index = 433, label = "CH2O + C2H3 <=> H + C2H3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(26000,'cm^3/(mol*s)'), n=2.26, Ea=(1510.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(51300,'cm^3/(mol*s)'), n=2.17, Ea=(1675.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(399000,'cm^3/(mol*s)'), n=1.91, Ea=(2218.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.75e+07,'cm^3/(mol*s)'), n=1.45, Ea=(3428,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.35e+09,'cm^3/(mol*s)'), n=0.933, Ea=(5173,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.24e+11,'cm^3/(mol*s)'), n=0.357, Ea=(8001.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(601000,'cm^3/(mol*s)'), n=2.09, Ea=(7895.6,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(26000,'cm^3/(mol*s)'), n=2.26, Ea=(1510.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(51300,'cm^3/(mol*s)'), n=2.17, Ea=(1675.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(399000,'cm^3/(mol*s)'), n=1.91, Ea=(2218.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.75e+07,'cm^3/(mol*s)'), n=1.45, Ea=(3428,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.35e+09,'cm^3/(mol*s)'), n=0.933, Ea=(5173,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.24e+11,'cm^3/(mol*s)'), n=0.357, Ea=(8001.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(601000,'cm^3/(mol*s)'), n=2.09, Ea=(7895.6,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + C2H3 <=> H + C2H3CHO""", ) @@ -3558,7 +3558,7 @@ index = 434, label = "CH2O + C2H3 <=> HCO + C2H4", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(1.11e+07,'cm^3/(mol*s)'), n=1.09, Ea=(1807.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.47e+07,'cm^3/(mol*s)'), n=0.993, Ea=(1994.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.47e+08,'cm^3/(mol*s)'), n=0.704, Ea=(2596.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.42e+10,'cm^3/(mol*s)'), n=0.209, Ea=(3934.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.45e+13,'cm^3/(mol*s)'), n=-0.726, Ea=(6944.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.31e+14,'cm^3/(mol*s)'), n=-0.866, Ea=(10965.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(16.5,'cm^3/(mol*s)'), n=3.17, Ea=(9399.8,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(1.11e+07,'cm^3/(mol*s)'), n=1.09, Ea=(1807.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.47e+07,'cm^3/(mol*s)'), n=0.993, Ea=(1994.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.47e+08,'cm^3/(mol*s)'), n=0.704, Ea=(2596.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.42e+10,'cm^3/(mol*s)'), n=0.209, Ea=(3934.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.45e+13,'cm^3/(mol*s)'), n=-0.726, Ea=(6944.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.31e+14,'cm^3/(mol*s)'), n=-0.866, Ea=(10965.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(16.5,'cm^3/(mol*s)'), n=3.17, Ea=(9399.8,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + C2H3 <=> HCO + C2H4""", ) @@ -3566,7 +3566,7 @@ index = 435, label = "CH3O2 + C3H5-A <=> CH3O + C3H5O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.33e+12,'cm^3/(mol*s)'), n=-0.158, Ea=(-1417,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+14,'cm^3/(mol*s)'), n=-0.642, Ea=(-349.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.595e+17,'cm^3/(mol*s)'), n=-1.52, Ea=(2379.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.78e+14,'cm^3/(mol*s)'), n=-0.684, Ea=(3615.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5470,'cm^3/(mol*s)'), n=2.74, Ea=(1144.4,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.33e+12,'cm^3/(mol*s)'), n=-0.158, Ea=(-1417,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+14,'cm^3/(mol*s)'), n=-0.642, Ea=(-349.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.595e+17,'cm^3/(mol*s)'), n=-1.52, Ea=(2379.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.78e+14,'cm^3/(mol*s)'), n=-0.684, Ea=(3615.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5470,'cm^3/(mol*s)'), n=2.74, Ea=(1144.4,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C3H5-A <=> CH3O + C3H5O""", ) @@ -3574,7 +3574,7 @@ index = 436, label = "CH3O2 + C3H5-A <=> AC4H7OOH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.91e+31,'cm^3/(mol*s)'), n=-7.23, Ea=(1336.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.31e+42,'cm^3/(mol*s)'), n=-10.3, Ea=(5568.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.03e+45,'cm^3/(mol*s)'), n=-10.6, Ea=(7851.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.79e+37,'cm^3/(mol*s)'), n=-7.92, Ea=(6497.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.4e+29,'cm^3/(mol*s)'), n=-5.28, Ea=(4539.8,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.91e+31,'cm^3/(mol*s)'), n=-7.23, Ea=(1336.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.31e+42,'cm^3/(mol*s)'), n=-10.3, Ea=(5568.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.03e+45,'cm^3/(mol*s)'), n=-10.6, Ea=(7851.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.79e+37,'cm^3/(mol*s)'), n=-7.92, Ea=(6497.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.4e+29,'cm^3/(mol*s)'), n=-5.28, Ea=(4539.8,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C3H5-A <=> AC4H7OOH""", ) @@ -3582,7 +3582,7 @@ index = 437, label = "AC4H7OOH <=> CH3O + C3H5O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.49e+58,'s^-1'), n=-13.9, Ea=(54266.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+54,'s^-1'), n=-12.4, Ea=(54193.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.36e+46,'s^-1'), n=-9.81, Ea=(52468.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.39e+36,'s^-1'), n=-6.54, Ea=(49429,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.56e+27,'s^-1'), n=-3.61, Ea=(46333.1,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.49e+58,'s^-1'), n=-13.9, Ea=(54266.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+54,'s^-1'), n=-12.4, Ea=(54193.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.36e+46,'s^-1'), n=-9.81, Ea=(52468.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.39e+36,'s^-1'), n=-6.54, Ea=(49429,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.56e+27,'s^-1'), n=-3.61, Ea=(46333.1,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is AC4H7OOH <=> CH3O + C3H5O""", ) @@ -3590,7 +3590,7 @@ index = 438, label = "OH + C3H6 <=> H + C3H5OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.67e+13,'cm^3/(mol*s)'), n=0.05, Ea=(10611,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.75e+13,'cm^3/(mol*s)'), n=0.05, Ea=(10623,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.87e+13,'cm^3/(mol*s)'), n=0.04, Ea=(10634,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.59e+14,'cm^3/(mol*s)'), n=-0.16, Ea=(11125,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.1e+14,'cm^3/(mol*s)'), n=-0.22, Ea=(11407,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.78e+14,'cm^3/(mol*s)'), n=-0.24, Ea=(11458,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.15e+07,'cm^3/(mol*s)'), n=1.42, Ea=(10087,'cal/mol'), T0=(1,'K')), Arrhenius(A=(366000,'cm^3/(mol*s)'), n=2.14, Ea=(10410,'cal/mol'), T0=(1,'K')), Arrhenius(A=(819,'cm^3/(mol*s)'), n=2.84, Ea=(10481,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.67e+13,'cm^3/(mol*s)'), n=0.05, Ea=(10611,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.75e+13,'cm^3/(mol*s)'), n=0.05, Ea=(10623,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.87e+13,'cm^3/(mol*s)'), n=0.04, Ea=(10634,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.59e+14,'cm^3/(mol*s)'), n=-0.16, Ea=(11125,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.1e+14,'cm^3/(mol*s)'), n=-0.22, Ea=(11407,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.78e+14,'cm^3/(mol*s)'), n=-0.24, Ea=(11458,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.15e+07,'cm^3/(mol*s)'), n=1.42, Ea=(10087,'cal/mol'), T0=(1,'K')), Arrhenius(A=(366000,'cm^3/(mol*s)'), n=2.14, Ea=(10410,'cal/mol'), T0=(1,'K')), Arrhenius(A=(819,'cm^3/(mol*s)'), n=2.84, Ea=(10481,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H6 <=> H + C3H5OH""", ) @@ -3598,7 +3598,7 @@ index = 439, label = "OH + C3H6 <=> H + CH3COCH3", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.87,'cm^3/(mol*s)'), n=2.92, Ea=(625,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.484,'cm^3/(mol*s)'), n=2.98, Ea=(704,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.313,'cm^3/(mol*s)'), n=3.04, Ea=(721,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00933,'cm^3/(mol*s)'), n=3.62, Ea=(677,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.64e-05,'cm^3/(mol*s)'), n=4.48, Ea=(687,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.71e-05,'cm^3/(mol*s)'), n=4.56, Ea=(707,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.65e-07,'cm^3/(mol*s)'), n=5.05, Ea=(874,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.64e+15,'cm^3/(mol*s)'), n=-0.8, Ea=(12728,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.000487,'cm^3/(mol*s)'), n=4.32, Ea=(4020,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.87,'cm^3/(mol*s)'), n=2.92, Ea=(625,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.484,'cm^3/(mol*s)'), n=2.98, Ea=(704,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.313,'cm^3/(mol*s)'), n=3.04, Ea=(721,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.00933,'cm^3/(mol*s)'), n=3.62, Ea=(677,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.64e-05,'cm^3/(mol*s)'), n=4.48, Ea=(687,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.71e-05,'cm^3/(mol*s)'), n=4.56, Ea=(707,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.65e-07,'cm^3/(mol*s)'), n=5.05, Ea=(874,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.64e+15,'cm^3/(mol*s)'), n=-0.8, Ea=(12728,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.000487,'cm^3/(mol*s)'), n=4.32, Ea=(4020,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H6 <=> H + CH3COCH3""", ) @@ -3606,7 +3606,7 @@ index = 440, label = "OH + C3H6 <=> H + SC3H5OH", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.47e+06,'cm^3/(mol*s)'), n=1.53, Ea=(4288,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=1.34, Ea=(4576,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.76e+06,'cm^3/(mol*s)'), n=1.33, Ea=(4589,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.14e+06,'cm^3/(mol*s)'), n=1.36, Ea=(4594,'cal/mol'), T0=(1,'K')), Arrhenius(A=(313000,'cm^3/(mol*s)'), n=1.69, Ea=(4603,'cal/mol'), T0=(1,'K')), Arrhenius(A=(139000,'cm^3/(mol*s)'), n=1.8, Ea=(4603,'cal/mol'), T0=(1,'K')), Arrhenius(A=(103,'cm^3/(mol*s)'), n=2.83, Ea=(4530,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.034,'cm^3/(mol*s)'), n=3.89, Ea=(4390,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.46e-06,'cm^3/(mol*s)'), n=5.03, Ea=(4132,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.47e+06,'cm^3/(mol*s)'), n=1.53, Ea=(4288,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=1.34, Ea=(4576,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.76e+06,'cm^3/(mol*s)'), n=1.33, Ea=(4589,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.14e+06,'cm^3/(mol*s)'), n=1.36, Ea=(4594,'cal/mol'), T0=(1,'K')), Arrhenius(A=(313000,'cm^3/(mol*s)'), n=1.69, Ea=(4603,'cal/mol'), T0=(1,'K')), Arrhenius(A=(139000,'cm^3/(mol*s)'), n=1.8, Ea=(4603,'cal/mol'), T0=(1,'K')), Arrhenius(A=(103,'cm^3/(mol*s)'), n=2.83, Ea=(4530,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.034,'cm^3/(mol*s)'), n=3.89, Ea=(4390,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.46e-06,'cm^3/(mol*s)'), n=5.03, Ea=(4132,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H6 <=> H + SC3H5OH""", ) @@ -3614,7 +3614,7 @@ index = 441, label = "OH + C3H6 <=> CH3 + CH3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(693000,'cm^3/(mol*s)'), n=1.49, Ea=(-536,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5940,'cm^3/(mol*s)'), n=2.01, Ea=(-560,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1100,'cm^3/(mol*s)'), n=2.22, Ea=(-680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(107,'cm^3/(mol*s)'), n=2.5, Ea=(-759,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.783,'cm^3/(mol*s)'), n=3.1, Ea=(-919,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.307,'cm^3/(mol*s)'), n=3.22, Ea=(-946,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.000316,'cm^3/(mol*s)'), n=4.05, Ea=(-1144,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e-06,'cm^3/(mol*s)'), n=4.49, Ea=(-680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.45e-05,'cm^3/(mol*s)'), n=4.22, Ea=(1141,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(693000,'cm^3/(mol*s)'), n=1.49, Ea=(-536,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5940,'cm^3/(mol*s)'), n=2.01, Ea=(-560,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1100,'cm^3/(mol*s)'), n=2.22, Ea=(-680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(107,'cm^3/(mol*s)'), n=2.5, Ea=(-759,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.783,'cm^3/(mol*s)'), n=3.1, Ea=(-919,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.307,'cm^3/(mol*s)'), n=3.22, Ea=(-946,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.000316,'cm^3/(mol*s)'), n=4.05, Ea=(-1144,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e-06,'cm^3/(mol*s)'), n=4.49, Ea=(-680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.45e-05,'cm^3/(mol*s)'), n=4.22, Ea=(1141,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H6 <=> CH3 + CH3CHO""", ) @@ -3623,7 +3623,7 @@ label = "OH + C3H6 <=> C3H6OH1-2", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.3e+78,'cm^3/(mol*s)'), n=-20.7, Ea=(32402,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.74e+77,'cm^3/(mol*s)'), n=-20, Ea=(33874,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.07e+76,'cm^3/(mol*s)'), n=-19.58, Ea=(32874,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.68e+73,'cm^3/(mol*s)'), n=-18.79, Ea=(31361,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.04e+68,'cm^3/(mol*s)'), n=-17.01, Ea=(27909,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.23e+66,'cm^3/(mol*s)'), n=-16.64, Ea=(27162,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.95e+59,'cm^3/(mol*s)'), n=-14.17, Ea=(23079,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.58e+53,'cm^3/(mol*s)'), n=-12.23, Ea=(22976,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.43e+48,'cm^3/(mol*s)'), n=-10.23, Ea=(23772,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(6.41e+59,'cm^3/(mol*s)'), n=-15.84, Ea=(11594,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.28e+59,'cm^3/(mol*s)'), n=-15.51, Ea=(12898,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.79e+59,'cm^3/(mol*s)'), n=-15.34, Ea=(12913,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.65e+58,'cm^3/(mol*s)'), n=-14.93, Ea=(12936,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.35e+56,'cm^3/(mol*s)'), n=-14.04, Ea=(12945,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.98e+55,'cm^3/(mol*s)'), n=-13.85, Ea=(12887,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.55e+50,'cm^3/(mol*s)'), n=-12.04, Ea=(11493,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.41e+41,'cm^3/(mol*s)'), n=-9.35, Ea=(8921,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+32,'cm^3/(mol*s)'), n=-6.31, Ea=(6088,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.3e+78,'cm^3/(mol*s)'), n=-20.7, Ea=(32402,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.74e+77,'cm^3/(mol*s)'), n=-20, Ea=(33874,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.07e+76,'cm^3/(mol*s)'), n=-19.58, Ea=(32874,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.68e+73,'cm^3/(mol*s)'), n=-18.79, Ea=(31361,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.04e+68,'cm^3/(mol*s)'), n=-17.01, Ea=(27909,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.23e+66,'cm^3/(mol*s)'), n=-16.64, Ea=(27162,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.95e+59,'cm^3/(mol*s)'), n=-14.17, Ea=(23079,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.58e+53,'cm^3/(mol*s)'), n=-12.23, Ea=(22976,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.43e+48,'cm^3/(mol*s)'), n=-10.23, Ea=(23772,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(6.41e+59,'cm^3/(mol*s)'), n=-15.84, Ea=(11594,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.28e+59,'cm^3/(mol*s)'), n=-15.51, Ea=(12898,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.79e+59,'cm^3/(mol*s)'), n=-15.34, Ea=(12913,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.65e+58,'cm^3/(mol*s)'), n=-14.93, Ea=(12936,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.35e+56,'cm^3/(mol*s)'), n=-14.04, Ea=(12945,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.98e+55,'cm^3/(mol*s)'), n=-13.85, Ea=(12887,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.55e+50,'cm^3/(mol*s)'), n=-12.04, Ea=(11493,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.41e+41,'cm^3/(mol*s)'), n=-9.35, Ea=(8921,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.3e+32,'cm^3/(mol*s)'), n=-6.31, Ea=(6088,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H6 <=> C3H6OH1-2""", ) @@ -3632,7 +3632,7 @@ label = "OH + C3H6 <=> C3H6OH2-1", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.14e+59,'cm^3/(mol*s)'), n=-15.84, Ea=(11594,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.43e+59,'cm^3/(mol*s)'), n=-15.51, Ea=(12898,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+58,'cm^3/(mol*s)'), n=-15.34, Ea=(12913,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.83e+57,'cm^3/(mol*s)'), n=-14.93, Ea=(12936,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+55,'cm^3/(mol*s)'), n=-14.04, Ea=(12945,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.33e+55,'cm^3/(mol*s)'), n=-13.85, Ea=(12887,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.18e+49,'cm^3/(mol*s)'), n=-12.04, Ea=(11493,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.14e+41,'cm^3/(mol*s)'), n=-9.35, Ea=(8921,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.65e+31,'cm^3/(mol*s)'), n=-6.31, Ea=(6088,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(7.68e+77,'cm^3/(mol*s)'), n=-20.7, Ea=(32402,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.13e+76,'cm^3/(mol*s)'), n=-20, Ea=(33874,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.55e+75,'cm^3/(mol*s)'), n=-19.58, Ea=(32874,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.23e+73,'cm^3/(mol*s)'), n=-18.79, Ea=(31361,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.45e+67,'cm^3/(mol*s)'), n=-17.01, Ea=(27909,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.41e+66,'cm^3/(mol*s)'), n=-16.64, Ea=(27162,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+58,'cm^3/(mol*s)'), n=-14.17, Ea=(23079,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.53e+53,'cm^3/(mol*s)'), n=-12.23, Ea=(22976,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.78e+47,'cm^3/(mol*s)'), n=-10.23, Ea=(23772,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.14e+59,'cm^3/(mol*s)'), n=-15.84, Ea=(11594,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.43e+59,'cm^3/(mol*s)'), n=-15.51, Ea=(12898,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+58,'cm^3/(mol*s)'), n=-15.34, Ea=(12913,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.83e+57,'cm^3/(mol*s)'), n=-14.93, Ea=(12936,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+55,'cm^3/(mol*s)'), n=-14.04, Ea=(12945,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.33e+55,'cm^3/(mol*s)'), n=-13.85, Ea=(12887,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.18e+49,'cm^3/(mol*s)'), n=-12.04, Ea=(11493,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.14e+41,'cm^3/(mol*s)'), n=-9.35, Ea=(8921,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.65e+31,'cm^3/(mol*s)'), n=-6.31, Ea=(6088,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(7.68e+77,'cm^3/(mol*s)'), n=-20.7, Ea=(32402,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.13e+76,'cm^3/(mol*s)'), n=-20, Ea=(33874,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.55e+75,'cm^3/(mol*s)'), n=-19.58, Ea=(32874,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.23e+73,'cm^3/(mol*s)'), n=-18.79, Ea=(31361,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.45e+67,'cm^3/(mol*s)'), n=-17.01, Ea=(27909,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.41e+66,'cm^3/(mol*s)'), n=-16.64, Ea=(27162,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+58,'cm^3/(mol*s)'), n=-14.17, Ea=(23079,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.53e+53,'cm^3/(mol*s)'), n=-12.23, Ea=(22976,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.78e+47,'cm^3/(mol*s)'), n=-10.23, Ea=(23772,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H6 <=> C3H6OH2-1""", ) @@ -3640,7 +3640,7 @@ index = 444, label = "H + CH3COCH3 <=> C3H6OH2-1", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3COCH3 <=> C3H6OH2-1""", ) @@ -3648,7 +3648,7 @@ index = 445, label = "H + C2H5CHO <=> C3H6OH1-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H5CHO <=> C3H6OH1-2""", ) @@ -3656,7 +3656,7 @@ index = 446, label = "OH + C3H5-T <=> CH3COCH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H5-T <=> CH3COCH3""", ) @@ -3664,7 +3664,7 @@ index = 447, label = "O2 + C3H6OH1-2 <=> HO2 + C2H5CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H6OH1-2 <=> HO2 + C2H5CHO""", ) @@ -3672,7 +3672,7 @@ index = 448, label = "O2 + C3H6OH1-2 <=> HOC3H6O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H6OH1-2 <=> HOC3H6O2""", ) @@ -3680,7 +3680,7 @@ index = 449, label = "O2 + C3H6OH2-1 <=> HOC3H6O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H6OH2-1 <=> HOC3H6O2""", ) @@ -3689,7 +3689,7 @@ label = "HOC3H6O2 => OH + CH2O + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.25e+10,'s^-1'), n=0, Ea=(18900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.25e+10,'s^-1'), n=0, Ea=(18900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOC3H6O2 => OH + CH2O + CH3CHO""", ) @@ -3697,7 +3697,7 @@ index = 451, label = "SC3H5OH <=> C2H5CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.59e+11,'s^-1'), n=0.318, Ea=(55900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.59e+11,'s^-1'), n=0.318, Ea=(55900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC3H5OH <=> C2H5CHO""", ) @@ -3706,7 +3706,7 @@ label = "O2 + SC3H5OH => H + HO2 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(39100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(39100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + SC3H5OH => H + HO2 + C2H3CHO""", ) @@ -3715,7 +3715,7 @@ label = "OH + SC3H5OH => H + H2O + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + SC3H5OH => H + H2O + C2H3CHO""", ) @@ -3724,7 +3724,7 @@ label = "H + SC3H5OH => H2 + H + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2492,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2492,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + SC3H5OH => H2 + H + C2H3CHO""", ) @@ -3733,7 +3733,7 @@ label = "O + SC3H5OH => H + OH + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + SC3H5OH => H + OH + C2H3CHO""", ) @@ -3742,7 +3742,7 @@ label = "HO2 + SC3H5OH => H + H2O2 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + SC3H5OH => H + H2O2 + C2H3CHO""", ) @@ -3751,7 +3751,7 @@ label = "CH3 + SC3H5OH => H + CH4 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + SC3H5OH => H + CH4 + C2H3CHO""", ) @@ -3760,7 +3760,7 @@ label = "CH3O2 + SC3H5OH => H + CH3O2H + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + SC3H5OH => H + CH3O2H + C2H3CHO""", ) @@ -3769,7 +3769,7 @@ label = "CH3O + SC3H5OH => H + CH3OH + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0, Ea=(2600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0, Ea=(2600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + SC3H5OH => H + CH3OH + C2H3CHO""", ) @@ -3777,7 +3777,7 @@ index = 460, label = "HO2 + SC3H5OH <=> HO2 + C2H5CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(149000,'cm^3/(mol*s)'), n=1.67, Ea=(6810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(149000,'cm^3/(mol*s)'), n=1.67, Ea=(6810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + SC3H5OH <=> HO2 + C2H5CHO""", ) @@ -3785,7 +3785,7 @@ index = 461, label = "HOCHO + SC3H5OH <=> HOCHO + C2H5CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.0281,'cm^3/(mol*s)'), n=3.286, Ea=(-4509,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.0281,'cm^3/(mol*s)'), n=3.286, Ea=(-4509,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + SC3H5OH <=> HOCHO + C2H5CHO""", ) @@ -3793,7 +3793,7 @@ index = 462, label = "C3H4-P + C3H3 <=> C3H4-A + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C3H3 <=> C3H4-A + C3H3""", ) @@ -3801,7 +3801,7 @@ index = 463, label = "O2 + C3H4-P <=> HO2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(42630,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(42630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H4-P <=> HO2 + C3H3""", ) @@ -3809,7 +3809,7 @@ index = 464, label = "O + C3H4-P <=> OH + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.65e+08,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.65e+08,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H4-P <=> OH + C3H3""", ) @@ -3817,7 +3817,7 @@ index = 465, label = "H + C3H4-P <=> H2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(35720,'cm^3/(mol*s)'), n=2.825, Ea=(4821,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(35720,'cm^3/(mol*s)'), n=2.825, Ea=(4821,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H4-P <=> H2 + C3H3""", ) @@ -3825,7 +3825,7 @@ index = 466, label = "OH + C3H4-P <=> H2O + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=2, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=2, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H4-P <=> H2O + C3H3""", ) @@ -3833,7 +3833,7 @@ index = 467, label = "HO2 + C3H4-P <=> H2O2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.0955,'cm^3/(mol*s)'), n=4.17, Ea=(9632.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.0955,'cm^3/(mol*s)'), n=4.17, Ea=(9632.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H4-P <=> H2O2 + C3H3""", ) @@ -3841,7 +3841,7 @@ index = 468, label = "CH3 + C3H4-P <=> CH4 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H4-P <=> CH4 + C3H3""", ) @@ -3849,7 +3849,7 @@ index = 469, label = "CH3O2 + C3H4-P <=> CH3O2H + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.0955,'cm^3/(mol*s)'), n=4.17, Ea=(9632.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.0955,'cm^3/(mol*s)'), n=4.17, Ea=(9632.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C3H4-P <=> CH3O2H + C3H3""", ) @@ -3857,7 +3857,7 @@ index = 470, label = "C2H + C3H4-P <=> C2H2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + C3H4-P <=> C2H2 + C3H3""", ) @@ -3865,7 +3865,7 @@ index = 471, label = "C2H3 + C3H4-P <=> C2H4 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C3H4-P <=> C2H4 + C3H3""", ) @@ -3873,7 +3873,7 @@ index = 472, label = "C3H5-A + C3H4-P <=> C3H6 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C3H4-P <=> C3H6 + C3H3""", ) @@ -3881,7 +3881,7 @@ index = 473, label = "H + C3H4-A <=> H2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6625,'cm^3/(mol*s)'), n=3.095, Ea=(5522,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6625,'cm^3/(mol*s)'), n=3.095, Ea=(5522,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H4-A <=> H2 + C3H3""", ) @@ -3889,7 +3889,7 @@ index = 474, label = "O2 + C3H4-A <=> HO2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41320,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41320,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H4-A <=> HO2 + C3H3""", ) @@ -3897,7 +3897,7 @@ index = 475, label = "OH + C3H4-A <=> H2O + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=2, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=2, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H4-A <=> H2O + C3H3""", ) @@ -3905,7 +3905,7 @@ index = 476, label = "CH3 + C3H4-A <=> CH4 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H4-A <=> CH4 + C3H3""", ) @@ -3913,7 +3913,7 @@ index = 477, label = "HO2 + C3H4-A <=> H2O2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.0358,'cm^3/(mol*s)'), n=4.17, Ea=(9632.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.0358,'cm^3/(mol*s)'), n=4.17, Ea=(9632.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H4-A <=> H2O2 + C3H3""", ) @@ -3921,7 +3921,7 @@ index = 478, label = "CH3O2 + C3H4-A <=> CH3O2H + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.07161,'cm^3/(mol*s)'), n=4.17, Ea=(9632.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.07161,'cm^3/(mol*s)'), n=4.17, Ea=(9632.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C3H4-A <=> CH3O2H + C3H3""", ) @@ -3929,7 +3929,7 @@ index = 479, label = "C3H5-A + C3H4-A <=> C3H6 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C3H4-A <=> C3H6 + C3H3""", ) @@ -3938,7 +3938,7 @@ label = "H + C3H4-A <=> H + C3H4-P", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.49e+10,'cm^3/(mol*s)'), n=0.89, Ea=(2503,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.48e+13,'cm^3/(mol*s)'), n=0.26, Ea=(4103,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.48e+15,'cm^3/(mol*s)'), n=-0.33, Ea=(6436,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.35e+25,'cm^3/(mol*s)'), n=-3.23, Ea=(13165,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.02e+24,'cm^3/(mol*s)'), n=-2.67, Ea=(15552,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.79e+07,'cm^3/(mol*s)'), n=1.98, Ea=(4521,'cal/mol'), T0=(1,'K')), Arrhenius(A=(46300,'cm^3/(mol*s)'), n=2.62, Ea=(4466,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.49e+10,'cm^3/(mol*s)'), n=0.89, Ea=(2503,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.48e+13,'cm^3/(mol*s)'), n=0.26, Ea=(4103,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.48e+15,'cm^3/(mol*s)'), n=-0.33, Ea=(6436,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.35e+25,'cm^3/(mol*s)'), n=-3.23, Ea=(13165,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.02e+24,'cm^3/(mol*s)'), n=-2.67, Ea=(15552,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.79e+07,'cm^3/(mol*s)'), n=1.98, Ea=(4521,'cal/mol'), T0=(1,'K')), Arrhenius(A=(46300,'cm^3/(mol*s)'), n=2.62, Ea=(4466,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H4-A <=> H + C3H4-P""", ) @@ -3947,7 +3947,7 @@ label = "H + C3H4-A <=> C3H5-A", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.21e+61,'cm^3/(mol*s)'), n=-15.25, Ea=(20076,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.24e+52,'cm^3/(mol*s)'), n=-12.02, Ea=(17839,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.67e+51,'cm^3/(mol*s)'), n=-11.45, Ea=(21340,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.75e+48,'cm^3/(mol*s)'), n=-10.27, Ea=(22511,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.23e+43,'cm^3/(mol*s)'), n=-8.61, Ea=(22522,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.8e+38,'cm^3/(mol*s)'), n=-8.67, Ea=(8035,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.33e+36,'cm^3/(mol*s)'), n=-8.19, Ea=(7462,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.32e+30,'cm^3/(mol*s)'), n=-5.78, Ea=(6913,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.29e+26,'cm^3/(mol*s)'), n=-4.32, Ea=(6163,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.38e+21,'cm^3/(mol*s)'), n=-2.71, Ea=(5187,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.21e+61,'cm^3/(mol*s)'), n=-15.25, Ea=(20076,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.24e+52,'cm^3/(mol*s)'), n=-12.02, Ea=(17839,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.67e+51,'cm^3/(mol*s)'), n=-11.45, Ea=(21340,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.75e+48,'cm^3/(mol*s)'), n=-10.27, Ea=(22511,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.23e+43,'cm^3/(mol*s)'), n=-8.61, Ea=(22522,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.8e+38,'cm^3/(mol*s)'), n=-8.67, Ea=(8035,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.33e+36,'cm^3/(mol*s)'), n=-8.19, Ea=(7462,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.32e+30,'cm^3/(mol*s)'), n=-5.78, Ea=(6913,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.29e+26,'cm^3/(mol*s)'), n=-4.32, Ea=(6163,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.38e+21,'cm^3/(mol*s)'), n=-2.71, Ea=(5187,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H4-A <=> C3H5-A""", ) @@ -3956,7 +3956,7 @@ label = "H + C3H4-A <=> C3H5-S", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.38e+49,'cm^3/(mol*s)'), n=-12.75, Ea=(14072,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.37e+51,'cm^3/(mol*s)'), n=-12.55, Ea=(15428,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.88e+50,'cm^3/(mol*s)'), n=-11.9, Ea=(16915,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.17e+49,'cm^3/(mol*s)'), n=-11.1, Ea=(18746,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.98e+43,'cm^3/(mol*s)'), n=-11.43, Ea=(8046,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.75e+39,'cm^3/(mol*s)'), n=-9.51, Ea=(7458,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.33e+40,'cm^3/(mol*s)'), n=-9.6, Ea=(6722,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.44e+34,'cm^3/(mol*s)'), n=-7.36, Ea=(6150,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.38e+49,'cm^3/(mol*s)'), n=-12.75, Ea=(14072,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.37e+51,'cm^3/(mol*s)'), n=-12.55, Ea=(15428,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.88e+50,'cm^3/(mol*s)'), n=-11.9, Ea=(16915,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.17e+49,'cm^3/(mol*s)'), n=-11.1, Ea=(18746,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.98e+43,'cm^3/(mol*s)'), n=-11.43, Ea=(8046,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.75e+39,'cm^3/(mol*s)'), n=-9.51, Ea=(7458,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.33e+40,'cm^3/(mol*s)'), n=-9.6, Ea=(6722,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.44e+34,'cm^3/(mol*s)'), n=-7.36, Ea=(6150,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H4-A <=> C3H5-S""", ) @@ -3965,7 +3965,7 @@ label = "H + C3H4-A <=> C3H5-T", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(6.44e+102,'cm^3/(mol*s)'), n=-27.51, Ea=(51768,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.55e+53,'cm^3/(mol*s)'), n=-13.1, Ea=(14472,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+53,'cm^3/(mol*s)'), n=-12.59, Ea=(16726,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.95e+51,'cm^3/(mol*s)'), n=-11.82, Ea=(18286,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.21e+52,'cm^3/(mol*s)'), n=-11.64, Ea=(22262,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.1e+54,'cm^3/(mol*s)'), n=-14.29, Ea=(10809,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.88e+44,'cm^3/(mol*s)'), n=-11.21, Ea=(8212,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.81e+40,'cm^3/(mol*s)'), n=-9.42, Ea=(7850,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+35,'cm^3/(mol*s)'), n=-7.57, Ea=(7147,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.88e+29,'cm^3/(mol*s)'), n=-5.53, Ea=(6581,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(6.44e+102,'cm^3/(mol*s)'), n=-27.51, Ea=(51768,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.55e+53,'cm^3/(mol*s)'), n=-13.1, Ea=(14472,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+53,'cm^3/(mol*s)'), n=-12.59, Ea=(16726,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.95e+51,'cm^3/(mol*s)'), n=-11.82, Ea=(18286,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.21e+52,'cm^3/(mol*s)'), n=-11.64, Ea=(22262,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.1e+54,'cm^3/(mol*s)'), n=-14.29, Ea=(10809,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.88e+44,'cm^3/(mol*s)'), n=-11.21, Ea=(8212,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.81e+40,'cm^3/(mol*s)'), n=-9.42, Ea=(7850,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+35,'cm^3/(mol*s)'), n=-7.57, Ea=(7147,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.88e+29,'cm^3/(mol*s)'), n=-5.53, Ea=(6581,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H4-A <=> C3H5-T""", ) @@ -3974,7 +3974,7 @@ label = "H + C3H4-A <=> CH3 + C2H2", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.23e+08,'cm^3/(mol*s)'), n=1.53, Ea=(4737,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.72e+09,'cm^3/(mol*s)'), n=1.2, Ea=(6834,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.26e+20,'cm^3/(mol*s)'), n=-1.83, Ea=(15003,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.68e+16,'cm^3/(mol*s)'), n=-0.6, Ea=(14754,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.37e+17,'cm^3/(mol*s)'), n=-0.79, Ea=(17603,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(12300,'cm^3/(mol*s)'), n=2.68, Ea=(6335,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.31e+08,'cm^3/(mol*s)'), n=1.14, Ea=(8886,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.28e+06,'cm^3/(mol*s)'), n=1.71, Ea=(9774,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.23e+08,'cm^3/(mol*s)'), n=1.53, Ea=(4737,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.72e+09,'cm^3/(mol*s)'), n=1.2, Ea=(6834,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.26e+20,'cm^3/(mol*s)'), n=-1.83, Ea=(15003,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.68e+16,'cm^3/(mol*s)'), n=-0.6, Ea=(14754,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.37e+17,'cm^3/(mol*s)'), n=-0.79, Ea=(17603,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(12300,'cm^3/(mol*s)'), n=2.68, Ea=(6335,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.31e+08,'cm^3/(mol*s)'), n=1.14, Ea=(8886,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.28e+06,'cm^3/(mol*s)'), n=1.71, Ea=(9774,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H4-A <=> CH3 + C2H2""", ) @@ -3983,7 +3983,7 @@ label = "H + C3H4-P <=> C3H5-T", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.85e+51,'cm^3/(mol*s)'), n=-13.04, Ea=(12325,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.17e+52,'cm^3/(mol*s)'), n=-12.69, Ea=(14226,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.87e+53,'cm^3/(mol*s)'), n=-12.51, Ea=(16853,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.51e+51,'cm^3/(mol*s)'), n=-11.74, Ea=(18331,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.51e+52,'cm^3/(mol*s)'), n=-11.58, Ea=(22207,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.97e+46,'cm^3/(mol*s)'), n=-11.91, Ea=(7456,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.59e+45,'cm^3/(mol*s)'), n=-11.23, Ea=(8046,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.93e+39,'cm^3/(mol*s)'), n=-9.11, Ea=(7458,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.8e+34,'cm^3/(mol*s)'), n=-7.29, Ea=(6722,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.65e+29,'cm^3/(mol*s)'), n=-5.39, Ea=(6150,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.85e+51,'cm^3/(mol*s)'), n=-13.04, Ea=(12325,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.17e+52,'cm^3/(mol*s)'), n=-12.69, Ea=(14226,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.87e+53,'cm^3/(mol*s)'), n=-12.51, Ea=(16853,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.51e+51,'cm^3/(mol*s)'), n=-11.74, Ea=(18331,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.51e+52,'cm^3/(mol*s)'), n=-11.58, Ea=(22207,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.97e+46,'cm^3/(mol*s)'), n=-11.91, Ea=(7456,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.59e+45,'cm^3/(mol*s)'), n=-11.23, Ea=(8046,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.93e+39,'cm^3/(mol*s)'), n=-9.11, Ea=(7458,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.8e+34,'cm^3/(mol*s)'), n=-7.29, Ea=(6722,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.65e+29,'cm^3/(mol*s)'), n=-5.39, Ea=(6150,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H4-P <=> C3H5-T""", ) @@ -3992,7 +3992,7 @@ label = "H + C3H4-P <=> C3H5-S", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.38e+49,'cm^3/(mol*s)'), n=-12.75, Ea=(14072,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.37e+51,'cm^3/(mol*s)'), n=-12.55, Ea=(15428,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.88e+50,'cm^3/(mol*s)'), n=-11.9, Ea=(16915,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.17e+49,'cm^3/(mol*s)'), n=-11.1, Ea=(18746,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.49e+38,'cm^3/(mol*s)'), n=-10.11, Ea=(7458,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.98e+43,'cm^3/(mol*s)'), n=-11.43, Ea=(8736,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.75e+39,'cm^3/(mol*s)'), n=-9.51, Ea=(8772,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.33e+40,'cm^3/(mol*s)'), n=-9.6, Ea=(9401,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.44e+34,'cm^3/(mol*s)'), n=-7.36, Ea=(8558,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.38e+49,'cm^3/(mol*s)'), n=-12.75, Ea=(14072,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.37e+51,'cm^3/(mol*s)'), n=-12.55, Ea=(15428,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.88e+50,'cm^3/(mol*s)'), n=-11.9, Ea=(16915,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.17e+49,'cm^3/(mol*s)'), n=-11.1, Ea=(18746,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.49e+38,'cm^3/(mol*s)'), n=-10.11, Ea=(7458,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.98e+43,'cm^3/(mol*s)'), n=-11.43, Ea=(8736,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.75e+39,'cm^3/(mol*s)'), n=-9.51, Ea=(8772,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.33e+40,'cm^3/(mol*s)'), n=-9.6, Ea=(9401,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.44e+34,'cm^3/(mol*s)'), n=-7.36, Ea=(8558,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H4-P <=> C3H5-S""", ) @@ -4000,7 +4000,7 @@ index = 487, label = "H + C3H4-P <=> CH3 + C2H2", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.44e+10,'cm^3/(mol*s)'), n=1.04, Ea=(3980,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.89e+10,'cm^3/(mol*s)'), n=0.989, Ea=(4114,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.46e+12,'cm^3/(mol*s)'), n=0.442, Ea=(5463,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.72e+14,'cm^3/(mol*s)'), n=-0.01, Ea=(7134,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+15,'cm^3/(mol*s)'), n=-0.29, Ea=(8306,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.44e+10,'cm^3/(mol*s)'), n=1.04, Ea=(3980,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.89e+10,'cm^3/(mol*s)'), n=0.989, Ea=(4114,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.46e+12,'cm^3/(mol*s)'), n=0.442, Ea=(5463,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.72e+14,'cm^3/(mol*s)'), n=-0.01, Ea=(7134,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+15,'cm^3/(mol*s)'), n=-0.29, Ea=(8306,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H4-P <=> CH3 + C2H2""", ) @@ -4008,7 +4008,7 @@ index = 488, label = "H + C3H4-P <=> C3H5-A", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(1.1e+60,'cm^3/(mol*s)'), n=-14.56, Ea=(28100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.04e+60,'cm^3/(mol*s)'), n=-14.19, Ea=(32642,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.02e+59,'cm^3/(mol*s)'), n=-13.89, Ea=(33953,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+59,'cm^3/(mol*s)'), n=-13.61, Ea=(34900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+55,'cm^3/(mol*s)'), n=-12.07, Ea=(37500,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(1.1e+60,'cm^3/(mol*s)'), n=-14.56, Ea=(28100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.04e+60,'cm^3/(mol*s)'), n=-14.19, Ea=(32642,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.02e+59,'cm^3/(mol*s)'), n=-13.89, Ea=(33953,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+59,'cm^3/(mol*s)'), n=-13.61, Ea=(34900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6e+55,'cm^3/(mol*s)'), n=-12.07, Ea=(37500,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H4-P <=> C3H5-A""", ) @@ -4016,7 +4016,7 @@ index = 489, label = "C3H5-A <=> C3H5-T", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(3.9e+59,'s^-1'), n=-15.42, Ea=(75400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.06e+56,'s^-1'), n=-14.08, Ea=(75868,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.8e+55,'s^-1'), n=-13.59, Ea=(75949,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.86e+53,'s^-1'), n=-12.81, Ea=(75883,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+51,'s^-1'), n=-12.12, Ea=(75700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+43,'s^-1'), n=-9.27, Ea=(74000,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(3.9e+59,'s^-1'), n=-15.42, Ea=(75400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.06e+56,'s^-1'), n=-14.08, Ea=(75868,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.8e+55,'s^-1'), n=-13.59, Ea=(75949,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.86e+53,'s^-1'), n=-12.81, Ea=(75883,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+51,'s^-1'), n=-12.12, Ea=(75700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.8e+43,'s^-1'), n=-9.27, Ea=(74000,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A <=> C3H5-T""", ) @@ -4024,7 +4024,7 @@ index = 490, label = "C3H5-A <=> C3H5-S", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.3e+55,'s^-1'), n=-14.53, Ea=(73800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.7e+48,'s^-1'), n=-11.73, Ea=(73700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.86e+44,'s^-1'), n=-9.84, Ea=(73400,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.3e+55,'s^-1'), n=-14.53, Ea=(73800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.7e+48,'s^-1'), n=-11.73, Ea=(73700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.86e+44,'s^-1'), n=-9.84, Ea=(73400,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A <=> C3H5-S""", ) @@ -4032,7 +4032,7 @@ index = 491, label = "CH3 + C2H2 <=> C3H5-T", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(6.8e+20,'cm^3/(mol*s)'), n=-4.16, Ea=(18000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+23,'cm^3/(mol*s)'), n=-4.6, Ea=(19571,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.31e+25,'cm^3/(mol*s)'), n=-5.06, Ea=(21150,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+27,'cm^3/(mol*s)'), n=-5.55, Ea=(22900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+36,'cm^3/(mol*s)'), n=-7.58, Ea=(31300,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(6.8e+20,'cm^3/(mol*s)'), n=-4.16, Ea=(18000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6e+23,'cm^3/(mol*s)'), n=-4.6, Ea=(19571,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.31e+25,'cm^3/(mol*s)'), n=-5.06, Ea=(21150,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+27,'cm^3/(mol*s)'), n=-5.55, Ea=(22900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+36,'cm^3/(mol*s)'), n=-7.58, Ea=(31300,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H2 <=> C3H5-T""", ) @@ -4040,7 +4040,7 @@ index = 492, label = "C3H5-T <=> C3H5-S", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.6e+44,'s^-1'), n=-12.16, Ea=(52200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+52,'s^-1'), n=-13.37, Ea=(57200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+51,'s^-1'), n=-12.43, Ea=(59200,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.6e+44,'s^-1'), n=-12.16, Ea=(52200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.1e+52,'s^-1'), n=-13.37, Ea=(57200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.8e+51,'s^-1'), n=-12.43, Ea=(59200,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T <=> C3H5-S""", ) @@ -4048,7 +4048,7 @@ index = 493, label = "CH3 + C2H2 <=> C3H5-A", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(8.2e+53,'cm^3/(mol*s)'), n=-13.32, Ea=(33200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.64e+52,'cm^3/(mol*s)'), n=-12.46, Ea=(36127,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.04e+51,'cm^3/(mol*s)'), n=-11.89, Ea=(36476,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+49,'cm^3/(mol*s)'), n=-11.4, Ea=(36700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+44,'cm^3/(mol*s)'), n=-9.63, Ea=(37600,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,100],'atm'), arrhenius=[Arrhenius(A=(8.2e+53,'cm^3/(mol*s)'), n=-13.32, Ea=(33200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.64e+52,'cm^3/(mol*s)'), n=-12.46, Ea=(36127,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.04e+51,'cm^3/(mol*s)'), n=-11.89, Ea=(36476,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+49,'cm^3/(mol*s)'), n=-11.4, Ea=(36700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8e+44,'cm^3/(mol*s)'), n=-9.63, Ea=(37600,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H2 <=> C3H5-A""", ) @@ -4057,7 +4057,7 @@ label = "CH3 + C2H2 <=> C3H5-S", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.78e+42,'cm^3/(mol*s)'), n=-10.4, Ea=(13647,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.52e+44,'cm^3/(mol*s)'), n=-10.73, Ea=(15256,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.19e+44,'cm^3/(mol*s)'), n=-10.19, Ea=(18728,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.02e+43,'cm^3/(mol*s)'), n=-9.74, Ea=(20561,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.42e+42,'cm^3/(mol*s)'), n=-8.91, Ea=(22235,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.49e+35,'cm^3/(mol*s)'), n=-8.43, Ea=(12356,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.04e+32,'cm^3/(mol*s)'), n=-7.01, Ea=(12357,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.69e+27,'cm^3/(mol*s)'), n=-5.07, Ea=(11690,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.78e+42,'cm^3/(mol*s)'), n=-10.4, Ea=(13647,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.52e+44,'cm^3/(mol*s)'), n=-10.73, Ea=(15256,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.19e+44,'cm^3/(mol*s)'), n=-10.19, Ea=(18728,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.02e+43,'cm^3/(mol*s)'), n=-9.74, Ea=(20561,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.42e+42,'cm^3/(mol*s)'), n=-8.91, Ea=(22235,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.039,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e-10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.49e+35,'cm^3/(mol*s)'), n=-8.43, Ea=(12356,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.04e+32,'cm^3/(mol*s)'), n=-7.01, Ea=(12357,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.69e+27,'cm^3/(mol*s)'), n=-5.07, Ea=(11690,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H2 <=> C3H5-S""", ) @@ -4065,7 +4065,7 @@ index = 495, label = "O + C3H4-P <=> CH3 + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H4-P <=> CH3 + HCCO""", ) @@ -4073,7 +4073,7 @@ index = 496, label = "O + C3H4-P <=> CO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H4-P <=> CO + C2H4""", ) @@ -4081,7 +4081,7 @@ index = 497, label = "O + C3H4-P <=> HCO + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(2010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(2010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H4-P <=> HCO + C2H3""", ) @@ -4089,7 +4089,7 @@ index = 498, label = "O + C3H4-A <=> CO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H4-A <=> CO + C2H4""", ) @@ -4097,7 +4097,7 @@ index = 499, label = "O + C3H4-A <=> CH2O + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.003,'cm^3/(mol*s)'), n=4.61, Ea=(-4243,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.003,'cm^3/(mol*s)'), n=4.61, Ea=(-4243,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H4-A <=> CH2O + C2H2""", ) @@ -4106,7 +4106,7 @@ label = "HO2 + C3H4-P => OH + CO + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H4-P => OH + CO + C2H4""", ) @@ -4115,7 +4115,7 @@ label = "HO2 + C3H4-A => OH + CO + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H4-A => OH + CO + C2H4""", ) @@ -4124,7 +4124,7 @@ label = "HO2 + C3H4-A => OH + CH2 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H4-A => OH + CH2 + CH2CO""", ) @@ -4132,7 +4132,7 @@ index = 503, label = "C2H + C3H4-A <=> C2H2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + C3H4-A <=> C2H2 + C3H3""", ) @@ -4140,7 +4140,7 @@ index = 504, label = "OH + C3H4-A <=> CH2CCH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.11e+12,'cm^3/(mol*s)'), n=0, Ea=(-304,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.11e+12,'cm^3/(mol*s)'), n=0, Ea=(-304,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H4-A <=> CH2CCH2OH""", ) @@ -4148,7 +4148,7 @@ index = 505, label = "CH2CCH2OH <=> CH2OH + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.163e+40,'s^-1'), n=-8.31, Ea=(45110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.163e+40,'s^-1'), n=-8.31, Ea=(45110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCH2OH <=> CH2OH + C2H2""", ) @@ -4156,7 +4156,7 @@ index = 506, label = "CH2CCH2OH <=> CH2O + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.24e+10,'s^-1'), n=0.87, Ea=(30460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.24e+10,'s^-1'), n=0.87, Ea=(30460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCH2OH <=> CH2O + C2H3""", ) @@ -4164,7 +4164,7 @@ index = 507, label = "CH2CCH2OH <=> H + C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.11e+11,'s^-1'), n=0.48, Ea=(36770,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.11e+11,'s^-1'), n=0.48, Ea=(36770,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCH2OH <=> H + C2H3CHO""", ) @@ -4172,7 +4172,7 @@ index = 508, label = "CH2CCH2OH <=> HCO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.24e+10,'s^-1'), n=0.87, Ea=(30460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.24e+10,'s^-1'), n=0.87, Ea=(30460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCH2OH <=> HCO + C2H4""", ) @@ -4180,7 +4180,7 @@ index = 509, label = "CH3CHCHO <=> H + C2H3CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,2.5,5,10,25,50],'atm'), arrhenius=[Arrhenius(A=(1.74e+50,'s^-1'), n=-11.73, Ea=(52870,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.13e+47,'s^-1'), n=-10.57, Ea=(50479,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.94e+43,'s^-1'), n=-9.29, Ea=(48810,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.16e+42,'s^-1'), n=-8.78, Ea=(48382,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.48e+40,'s^-1'), n=-8.4, Ea=(48095,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.19e+39,'s^-1'), n=-8.01, Ea=(47818,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.13e+38,'s^-1'), n=-7.49, Ea=(47438,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.42e+37,'s^-1'), n=-7.09, Ea=(47128,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,2.5,5,10,25,50],'atm'), arrhenius=[Arrhenius(A=(1.74e+50,'s^-1'), n=-11.73, Ea=(52870,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.13e+47,'s^-1'), n=-10.57, Ea=(50479,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.94e+43,'s^-1'), n=-9.29, Ea=(48810,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.16e+42,'s^-1'), n=-8.78, Ea=(48382,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.48e+40,'s^-1'), n=-8.4, Ea=(48095,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.19e+39,'s^-1'), n=-8.01, Ea=(47818,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.13e+38,'s^-1'), n=-7.49, Ea=(47438,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.42e+37,'s^-1'), n=-7.09, Ea=(47128,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHO <=> H + C2H3CHO""", ) @@ -4188,7 +4188,7 @@ index = 510, label = "CH3CHCHO <=> H + CH3CHCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.328e+12,'s^-1'), n=-0.02, Ea=(32410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.328e+12,'s^-1'), n=-0.02, Ea=(32410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHO <=> H + CH3CHCO""", ) @@ -4196,7 +4196,7 @@ index = 511, label = "O + C3H3 <=> CH2O + C2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H3 <=> CH2O + C2H""", ) @@ -4205,7 +4205,7 @@ label = "HO2 + C3H3 => OH + CO + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H3 => OH + CO + C2H3""", ) @@ -4213,7 +4213,7 @@ index = 513, label = "HCO + C3H3 <=> CO + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C3H3 <=> CO + C3H4-A""", ) @@ -4221,7 +4221,7 @@ index = 514, label = "HCO + C3H3 <=> CO + C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C3H3 <=> CO + C3H4-P""", ) @@ -4229,7 +4229,7 @@ index = 515, label = "C2H5 + C2H <=> CH3 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H <=> CH3 + C3H3""", ) @@ -4237,7 +4237,7 @@ index = 516, label = "O2 + C3H3 <=> HCO + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=1.7, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=1.7, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H3 <=> HCO + CH2CO""", ) @@ -4245,7 +4245,7 @@ index = 517, label = "H + C3H3 <=> H2 + C3H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(214000,'cm^3/(mol*s)'), n=2.52, Ea=(7453,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(214000,'cm^3/(mol*s)'), n=2.52, Ea=(7453,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H3 <=> H2 + C3H2""", ) @@ -4253,7 +4253,7 @@ index = 518, label = "OH + C3H3 <=> H2O + C3H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H3 <=> H2O + C3H2""", ) @@ -4261,7 +4261,7 @@ index = 519, label = "OH + C3H3 <=> CH2O + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H3 <=> CH2O + C2H2""", ) @@ -4269,7 +4269,7 @@ index = 520, label = "OH + C3H3 <=> HCO + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H3 <=> HCO + C2H3""", ) @@ -4277,7 +4277,7 @@ index = 521, label = "OH + C3H3 <=> CO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H3 <=> CO + C2H4""", ) @@ -4285,7 +4285,7 @@ index = 522, label = "C3H3 + C3H3 <=> H + C6H5", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.03947,1,10],'atm'), arrhenius=[Arrhenius(A=(1.0467e+54,'cm^3/(mol*s)'), n=-11.88, Ea=(28757,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6975e+48,'cm^3/(mol*s)'), n=-9.977, Ea=(36755,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.6712e+26,'cm^3/(mol*s)'), n=-3.879, Ea=(28963,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.03947,1,10],'atm'), arrhenius=[Arrhenius(A=(1.0467e+54,'cm^3/(mol*s)'), n=-11.88, Ea=(28757,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.6975e+48,'cm^3/(mol*s)'), n=-9.977, Ea=(36755,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.6712e+26,'cm^3/(mol*s)'), n=-3.879, Ea=(28963,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C3H3 <=> H + C6H5""", ) @@ -4293,7 +4293,7 @@ index = 523, label = "C3H3 + C3H3 <=> C6H6", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.03947,1,10],'atm'), arrhenius=[Arrhenius(A=(1.64e+66,'cm^3/(mol*s)'), n=-15.902, Ea=(27529,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.1609e+55,'cm^3/(mol*s)'), n=-12.55, Ea=(22264,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8888e+50,'cm^3/(mol*s)'), n=-11.01, Ea=(20320,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.03947,1,10],'atm'), arrhenius=[Arrhenius(A=(1.64e+66,'cm^3/(mol*s)'), n=-15.902, Ea=(27529,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.1609e+55,'cm^3/(mol*s)'), n=-12.55, Ea=(22264,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.8888e+50,'cm^3/(mol*s)'), n=-11.01, Ea=(20320,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C3H3 <=> C6H6""", ) @@ -4301,7 +4301,7 @@ index = 524, label = "C3H3 + C3H3 <=> FULVENE", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.03947,1,10],'atm'), arrhenius=[Arrhenius(A=(7.25e+65,'cm^3/(mol*s)'), n=-16.015, Ea=(25035,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3798e+66,'cm^3/(mol*s)'), n=-15.66, Ea=(28260,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2584e+56,'cm^3/(mol*s)'), n=-12.61, Ea=(23515,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.03947,1,10],'atm'), arrhenius=[Arrhenius(A=(7.25e+65,'cm^3/(mol*s)'), n=-16.015, Ea=(25035,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3798e+66,'cm^3/(mol*s)'), n=-15.66, Ea=(28260,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2584e+56,'cm^3/(mol*s)'), n=-12.61, Ea=(23515,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C3H3 <=> FULVENE""", ) @@ -4310,7 +4310,7 @@ label = "C3H5-A + C3H3 => H + H + FULVENE", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.26e+29,'cm^3/(mol*s)'), n=-5.397, Ea=(3390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.26e+29,'cm^3/(mol*s)'), n=-5.397, Ea=(3390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C3H3 => H + H + FULVENE""", ) @@ -4318,7 +4318,7 @@ index = 526, label = "C3H4-A + C3H3 <=> H + C6H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(9990.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(9990.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + C3H3 <=> H + C6H6""", ) @@ -4326,7 +4326,7 @@ index = 527, label = "OH + CH3CHCO <=> CO2 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3CHCO <=> CO2 + C2H5""", ) @@ -4334,7 +4334,7 @@ index = 528, label = "OH + CH3CHCO <=> CO + SC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(-1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3CHCO <=> CO + SC2H4OH""", ) @@ -4342,7 +4342,7 @@ index = 529, label = "H + CH3CHCO <=> CO + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1459,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1459,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3CHCO <=> CO + C2H5""", ) @@ -4350,7 +4350,7 @@ index = 530, label = "O + CH3CHCO <=> CO + CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-437,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-437,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3CHCO <=> CO + CH3CHO""", ) @@ -4358,7 +4358,7 @@ index = 531, label = "CH3COCH3 <=> CH3 + CH3CO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.05e+58,'s^-1'), n=-12.796, Ea=(100030,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+51,'s^-1'), n=-10.574, Ea=(98221.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.31e+42,'s^-1'), n=-7.657, Ea=(94660.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.16e+33,'s^-1'), n=-4.989, Ea=(90916.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.4e+28,'s^-1'), n=-3.669, Ea=(89022.8,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.05e+58,'s^-1'), n=-12.796, Ea=(100030,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+51,'s^-1'), n=-10.574, Ea=(98221.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.31e+42,'s^-1'), n=-7.657, Ea=(94660.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.16e+33,'s^-1'), n=-4.989, Ea=(90916.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.4e+28,'s^-1'), n=-3.669, Ea=(89022.8,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 <=> CH3 + CH3CO""", ) @@ -4366,7 +4366,7 @@ index = 532, label = "H + CH3COCH2 <=> CH3COCH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3COCH2 <=> CH3COCH3""", ) @@ -4374,7 +4374,7 @@ index = 533, label = "OH + CH3COCH3 <=> H2O + CH3COCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(125000,'cm^3/(mol*s)'), n=2.483, Ea=(445,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(125000,'cm^3/(mol*s)'), n=2.483, Ea=(445,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3COCH3 <=> H2O + CH3COCH2""", ) @@ -4382,7 +4382,7 @@ index = 534, label = "H + CH3COCH3 <=> H2 + CH3COCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(980000,'cm^3/(mol*s)'), n=2.43, Ea=(5160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(980000,'cm^3/(mol*s)'), n=2.43, Ea=(5160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3COCH3 <=> H2 + CH3COCH2""", ) @@ -4390,7 +4390,7 @@ index = 535, label = "O + CH3COCH3 <=> OH + CH3COCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.13e+11,'cm^3/(mol*s)'), n=0.211, Ea=(4890,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.13e+11,'cm^3/(mol*s)'), n=0.211, Ea=(4890,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3COCH3 <=> OH + CH3COCH2""", ) @@ -4398,7 +4398,7 @@ index = 536, label = "CH3 + CH3COCH3 <=> CH4 + CH3COCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.96e+11,'cm^3/(mol*s)'), n=0, Ea=(9784,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.96e+11,'cm^3/(mol*s)'), n=0, Ea=(9784,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3COCH3 <=> CH4 + CH3COCH2""", ) @@ -4406,7 +4406,7 @@ index = 537, label = "CH3O + CH3COCH3 <=> CH3OH + CH3COCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.34e+11,'cm^3/(mol*s)'), n=0, Ea=(6460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.34e+11,'cm^3/(mol*s)'), n=0, Ea=(6460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH3COCH3 <=> CH3OH + CH3COCH2""", ) @@ -4414,7 +4414,7 @@ index = 538, label = "O2 + CH3COCH3 <=> HO2 + CH3COCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3COCH3 <=> HO2 + CH3COCH2""", ) @@ -4422,7 +4422,7 @@ index = 539, label = "HO2 + CH3COCH3 <=> H2O2 + CH3COCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3COCH3 <=> H2O2 + CH3COCH2""", ) @@ -4430,7 +4430,7 @@ index = 540, label = "CH3O2 + CH3COCH3 <=> CH3O2H + CH3COCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH3COCH3 <=> CH3O2H + CH3COCH2""", ) @@ -4438,7 +4438,7 @@ index = 541, label = "HCO + C2H3 <=> C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C2H3 <=> C2H3CHO""", ) @@ -4446,7 +4446,7 @@ index = 542, label = "NC4H10 <=> C2H5 + C2H5", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.355e+37,'s^-1'), n=-6.036, Ea=(92929,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.72e+18,'cm^3/(mol*s)'), n=0, Ea=(49578,'cal/mol'), T0=(1,'K')), alpha=0.07998, T3=(1e-20,'K'), T1=(32430,'K'), T2=(4858,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.355e+37,'s^-1'), n=-6.036, Ea=(92929,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.72e+18,'cm^3/(mol*s)'), n=0, Ea=(49578,'cal/mol'), T0=(1,'K')), alpha=0.07998, T3=(1e-20,'K'), T1=(32430,'K'), T2=(4858,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is NC4H10 <=> C2H5 + C2H5""", ) @@ -4454,7 +4454,7 @@ index = 543, label = "NC4H10 <=> CH3 + NC3H7", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.6e+52,'s^-1'), n=-10.626, Ea=(100330,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.34e+17,'cm^3/(mol*s)'), n=0, Ea=(42959,'cal/mol'), T0=(1,'K')), alpha=0.09502, T3=(1e-20,'K'), T1=(5348,'K'), T2=(4326,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.6e+52,'s^-1'), n=-10.626, Ea=(100330,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.34e+17,'cm^3/(mol*s)'), n=0, Ea=(42959,'cal/mol'), T0=(1,'K')), alpha=0.09502, T3=(1e-20,'K'), T1=(5348,'K'), T2=(4326,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is NC4H10 <=> CH3 + NC3H7""", ) @@ -4462,7 +4462,7 @@ index = 544, label = "NC4H10 <=> H + PC4H9", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.45e+90,'s^-1'), n=-21.91, Ea=(140564,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.63e+76,'s^-1'), n=-17.64, Ea=(134669,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.94e+58,'s^-1'), n=-12.32, Ea=(125435,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.8e+40,'s^-1'), n=-7.06, Ea=(115302,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.49e+27,'s^-1'), n=-3.15, Ea=(107323,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.45e+90,'s^-1'), n=-21.91, Ea=(140564,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.63e+76,'s^-1'), n=-17.64, Ea=(134669,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.94e+58,'s^-1'), n=-12.32, Ea=(125435,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.8e+40,'s^-1'), n=-7.06, Ea=(115302,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.49e+27,'s^-1'), n=-3.15, Ea=(107323,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC4H10 <=> H + PC4H9""", ) @@ -4470,7 +4470,7 @@ index = 545, label = "NC4H10 <=> H + SC4H9", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.1e+88,'s^-1'), n=-21.24, Ea=(136355,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.34e+73,'s^-1'), n=-16.76, Ea=(129590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.39e+55,'s^-1'), n=-11.52, Ea=(120199,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.52e+38,'s^-1'), n=-6.58, Ea=(110556,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.4e+26,'s^-1'), n=-3.05, Ea=(103313,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.1e+88,'s^-1'), n=-21.24, Ea=(136355,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.34e+73,'s^-1'), n=-16.76, Ea=(129590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.39e+55,'s^-1'), n=-11.52, Ea=(120199,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.52e+38,'s^-1'), n=-6.58, Ea=(110556,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.4e+26,'s^-1'), n=-3.05, Ea=(103313,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC4H10 <=> H + SC4H9""", ) @@ -4478,7 +4478,7 @@ index = 546, label = "H + NC4H10 <=> H2 + PC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(175000,'cm^3/(mol*s)'), n=2.69, Ea=(6450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(175000,'cm^3/(mol*s)'), n=2.69, Ea=(6450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + NC4H10 <=> H2 + PC4H9""", ) @@ -4486,7 +4486,7 @@ index = 547, label = "H + NC4H10 <=> H2 + SC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + NC4H10 <=> H2 + SC4H9""", ) @@ -4494,7 +4494,7 @@ index = 548, label = "OH + NC4H10 <=> H2O + PC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.054e+10,'cm^3/(mol*s)'), n=0.97, Ea=(1586,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.054e+10,'cm^3/(mol*s)'), n=0.97, Ea=(1586,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + NC4H10 <=> H2O + PC4H9""", ) @@ -4502,7 +4502,7 @@ index = 549, label = "OH + NC4H10 <=> H2O + SC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.34e+07,'cm^3/(mol*s)'), n=1.61, Ea=(-35,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.34e+07,'cm^3/(mol*s)'), n=1.61, Ea=(-35,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + NC4H10 <=> H2O + SC4H9""", ) @@ -4510,7 +4510,7 @@ index = 550, label = "O2 + NC3H7 <=> HO2 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + NC3H7 <=> HO2 + C3H6""", ) @@ -4518,7 +4518,7 @@ index = 551, label = "O2 + PC4H9 <=> HO2 + C4H8-1", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + PC4H9 <=> HO2 + C4H8-1""", ) @@ -4526,7 +4526,7 @@ index = 552, label = "O2 + SC4H9 <=> HO2 + C4H8-1", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + SC4H9 <=> HO2 + C4H8-1""", ) @@ -4534,7 +4534,7 @@ index = 553, label = "O2 + SC4H9 <=> HO2 + C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + SC4H9 <=> HO2 + C4H8-2""", ) @@ -4542,7 +4542,7 @@ index = 554, label = "IC4H10 <=> CH3 + IC3H7", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.52e+31,'s^-1'), n=-4.102, Ea=(91495,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.41e+19,'cm^3/(mol*s)'), n=0, Ea=(52576,'cal/mol'), T0=(1,'K')), alpha=0.3662, T3=(815.3,'K'), T1=(60.79,'K'), T2=(1e+20,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.52e+31,'s^-1'), n=-4.102, Ea=(91495,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.41e+19,'cm^3/(mol*s)'), n=0, Ea=(52576,'cal/mol'), T0=(1,'K')), alpha=0.3662, T3=(815.3,'K'), T1=(60.79,'K'), T2=(1e+20,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is IC4H10 <=> CH3 + IC3H7""", ) @@ -4550,7 +4550,7 @@ index = 555, label = "IC4H10 <=> H + TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.51e+98,'s^-1'), n=-23.81, Ea=(145300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.51e+98,'s^-1'), n=-23.81, Ea=(145300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 <=> H + TC4H9""", ) @@ -4558,7 +4558,7 @@ index = 556, label = "IC4H10 <=> H + IC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.85e+95,'s^-1'), n=-23.11, Ea=(147600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.85e+95,'s^-1'), n=-23.11, Ea=(147600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 <=> H + IC4H9""", ) @@ -4566,7 +4566,7 @@ index = 557, label = "CH3 + IC4H10 <=> CH4 + IC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + IC4H10 <=> CH4 + IC4H9""", ) @@ -4574,7 +4574,7 @@ index = 558, label = "H + IC4H10 <=> H2 + IC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + IC4H10 <=> H2 + IC4H9""", ) @@ -4582,7 +4582,7 @@ index = 559, label = "OH + IC4H10 <=> H2O + IC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(66540,'cm^3/(mol*s)'), n=2.665, Ea=(-168.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(66540,'cm^3/(mol*s)'), n=2.665, Ea=(-168.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + IC4H10 <=> H2O + IC4H9""", ) @@ -4590,7 +4590,7 @@ index = 560, label = "C2H5 + IC4H10 <=> C2H6 + IC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.51e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.51e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + IC4H10 <=> C2H6 + IC4H9""", ) @@ -4598,7 +4598,7 @@ index = 561, label = "HO2 + IC4H10 <=> H2O2 + IC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(61.2,'cm^3/(mol*s)'), n=3.59, Ea=(17160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(61.2,'cm^3/(mol*s)'), n=3.59, Ea=(17160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + IC4H10 <=> H2O2 + IC4H9""", ) @@ -4606,7 +4606,7 @@ index = 562, label = "O + IC4H10 <=> OH + IC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.046e+07,'cm^3/(mol*s)'), n=2.034, Ea=(5136,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.046e+07,'cm^3/(mol*s)'), n=2.034, Ea=(5136,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + IC4H10 <=> OH + IC4H9""", ) @@ -4614,7 +4614,7 @@ index = 563, label = "CH3O + IC4H10 <=> CH3OH + IC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + IC4H10 <=> CH3OH + IC4H9""", ) @@ -4622,7 +4622,7 @@ index = 564, label = "O2 + IC4H10 <=> HO2 + IC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(52290,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(52290,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + IC4H10 <=> HO2 + IC4H9""", ) @@ -4630,7 +4630,7 @@ index = 565, label = "CH3O2 + IC4H10 <=> CH3O2H + IC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.079,'cm^3/(mol*s)'), n=3.97, Ea=(18280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.079,'cm^3/(mol*s)'), n=3.97, Ea=(18280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + IC4H10 <=> CH3O2H + IC4H9""", ) @@ -4638,7 +4638,7 @@ index = 566, label = "C2H5O2 + IC4H10 <=> C2H5O2H + IC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.55e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.55e+13,'cm^3/(mol*s)'), n=0, Ea=(20460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + IC4H10 <=> C2H5O2H + IC4H9""", ) @@ -4646,7 +4646,7 @@ index = 567, label = "H + IC4H10 <=> H2 + TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(602000,'cm^3/(mol*s)'), n=2.4, Ea=(2583,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(602000,'cm^3/(mol*s)'), n=2.4, Ea=(2583,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + IC4H10 <=> H2 + TC4H9""", ) @@ -4654,7 +4654,7 @@ index = 568, label = "CH3 + IC4H10 <=> CH4 + TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)'), n=3.46, Ea=(4598,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)'), n=3.46, Ea=(4598,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + IC4H10 <=> CH4 + TC4H9""", ) @@ -4662,7 +4662,7 @@ index = 569, label = "OH + IC4H10 <=> H2O + TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(29250,'cm^3/(mol*s)'), n=2.531, Ea=(-1659,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(29250,'cm^3/(mol*s)'), n=2.531, Ea=(-1659,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + IC4H10 <=> H2O + TC4H9""", ) @@ -4670,7 +4670,7 @@ index = 570, label = "C2H5 + IC4H10 <=> C2H6 + TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + IC4H10 <=> C2H6 + TC4H9""", ) @@ -4678,7 +4678,7 @@ index = 571, label = "HO2 + IC4H10 <=> H2O2 + TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(433.2,'cm^3/(mol*s)'), n=3.01, Ea=(12090,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(433.2,'cm^3/(mol*s)'), n=3.01, Ea=(12090,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + IC4H10 <=> H2O2 + TC4H9""", ) @@ -4686,7 +4686,7 @@ index = 572, label = "O + IC4H10 <=> OH + TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(196800,'cm^3/(mol*s)'), n=2.402, Ea=(1150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(196800,'cm^3/(mol*s)'), n=2.402, Ea=(1150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + IC4H10 <=> OH + TC4H9""", ) @@ -4694,7 +4694,7 @@ index = 573, label = "CH3O + IC4H10 <=> CH3OH + TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+10,'cm^3/(mol*s)'), n=0, Ea=(2800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+10,'cm^3/(mol*s)'), n=0, Ea=(2800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + IC4H10 <=> CH3OH + TC4H9""", ) @@ -4702,7 +4702,7 @@ index = 574, label = "O2 + IC4H10 <=> HO2 + TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(48200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(48200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + IC4H10 <=> HO2 + TC4H9""", ) @@ -4710,7 +4710,7 @@ index = 575, label = "CH3O2 + IC4H10 <=> CH3O2H + TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(136.6,'cm^3/(mol*s)'), n=3.12, Ea=(13190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(136.6,'cm^3/(mol*s)'), n=3.12, Ea=(13190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + IC4H10 <=> CH3O2H + TC4H9""", ) @@ -4718,7 +4718,7 @@ index = 576, label = "C2H5O2 + IC4H10 <=> C2H5O2H + TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(16000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(16000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + IC4H10 <=> C2H5O2H + TC4H9""", ) @@ -4726,7 +4726,7 @@ index = 577, label = "IC4H10 + IC4H9 <=> IC4H10 + TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+10,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+10,'cm^3/(mol*s)'), n=0, Ea=(7900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 + IC4H9 <=> IC4H10 + TC4H9""", ) @@ -4734,7 +4734,7 @@ index = 578, label = "IC4H9 <=> TC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.56e+10,'s^-1'), n=0.88, Ea=(34600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.56e+10,'s^-1'), n=0.88, Ea=(34600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H9 <=> TC4H9""", ) @@ -4742,7 +4742,7 @@ index = 579, label = "IC4H9 <=> CH3 + C3H6", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.15e+41,'s^-1'), n=-9.5, Ea=(33486,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.75e+44,'s^-1'), n=-10.07, Ea=(37209,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.79e+44,'s^-1'), n=-9.7, Ea=(39751,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.61e+39,'s^-1'), n=-7.78, Ea=(39583,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.15e+41,'s^-1'), n=-9.5, Ea=(33486,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.75e+44,'s^-1'), n=-10.07, Ea=(37209,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.79e+44,'s^-1'), n=-9.7, Ea=(39751,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.61e+39,'s^-1'), n=-7.78, Ea=(39583,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H9 <=> CH3 + C3H6""", ) @@ -4750,7 +4750,7 @@ index = 580, label = "IC4H8 <=> CH3 + C3H5-T", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,3.5,10,35,100],'atm'), arrhenius=[Arrhenius(A=(1.26e+94,'s^-1'), n=-22.99, Ea=(134024,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.76e+93,'s^-1'), n=-22.51, Ea=(137933,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.14e+90,'s^-1'), n=-21.37, Ea=(137866,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.2e+85,'s^-1'), n=-19.94, Ea=(136498,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.05e+78,'s^-1'), n=-17.76, Ea=(133437,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.87e+71,'s^-1'), n=-15.65, Ea=(129919,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,3.5,10,35,100],'atm'), arrhenius=[Arrhenius(A=(1.26e+94,'s^-1'), n=-22.99, Ea=(134024,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.76e+93,'s^-1'), n=-22.51, Ea=(137933,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.14e+90,'s^-1'), n=-21.37, Ea=(137866,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.2e+85,'s^-1'), n=-19.94, Ea=(136498,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.05e+78,'s^-1'), n=-17.76, Ea=(133437,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.87e+71,'s^-1'), n=-15.65, Ea=(129919,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 <=> CH3 + C3H5-T""", ) @@ -4758,7 +4758,7 @@ index = 581, label = "IC4H8 <=> H + IC4H7", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,3.5,10,35,100],'atm'), arrhenius=[Arrhenius(A=(7.51e+95,'s^-1'), n=-23.38, Ea=(129214,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.59e+88,'s^-1'), n=-20.99, Ea=(127813,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.96e+82,'s^-1'), n=-19.12, Ea=(125456,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.13e+76,'s^-1'), n=-17.27, Ea=(122629,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.13e+68,'s^-1'), n=-14.82, Ea=(118416,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.73e+60,'s^-1'), n=-12.66, Ea=(114404,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,3.5,10,35,100],'atm'), arrhenius=[Arrhenius(A=(7.51e+95,'s^-1'), n=-23.38, Ea=(129214,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.59e+88,'s^-1'), n=-20.99, Ea=(127813,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.96e+82,'s^-1'), n=-19.12, Ea=(125456,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.13e+76,'s^-1'), n=-17.27, Ea=(122629,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.13e+68,'s^-1'), n=-14.82, Ea=(118416,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.73e+60,'s^-1'), n=-12.66, Ea=(114404,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 <=> H + IC4H7""", ) @@ -4766,7 +4766,7 @@ index = 582, label = "OH + IC4H8 <=> H2O + IC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(43950,'cm^3/(mol*s)'), n=2.678, Ea=(-827.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(43950,'cm^3/(mol*s)'), n=2.678, Ea=(-827.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + IC4H8 <=> H2O + IC4H7""", ) @@ -4774,7 +4774,7 @@ index = 583, label = "O2 + IC4H8 <=> HO2 + IC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.12e+13,'cm^3/(mol*s)'), n=0, Ea=(37450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.12e+13,'cm^3/(mol*s)'), n=0, Ea=(37450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + IC4H8 <=> HO2 + IC4H7""", ) @@ -4782,7 +4782,7 @@ index = 584, label = "O + IC4H8 <=> OH + IC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.05e+12,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.05e+12,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + IC4H8 <=> OH + IC4H7""", ) @@ -4790,7 +4790,7 @@ index = 585, label = "HO2 + IC4H8 <=> H2O2 + IC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.292,'cm^3/(mol*s)'), n=4.12, Ea=(12802,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.292,'cm^3/(mol*s)'), n=4.12, Ea=(12802,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + IC4H8 <=> H2O2 + IC4H7""", ) @@ -4798,7 +4798,7 @@ index = 586, label = "CH3O + IC4H8 <=> CH3OH + IC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.68e+11,'cm^3/(mol*s)'), n=0, Ea=(2600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.68e+11,'cm^3/(mol*s)'), n=0, Ea=(2600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + IC4H8 <=> CH3OH + IC4H7""", ) @@ -4806,7 +4806,7 @@ index = 587, label = "C3H5-A + IC4H8 <=> C3H6 + IC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + IC4H8 <=> C3H6 + IC4H7""", ) @@ -4814,7 +4814,7 @@ index = 588, label = "C3H5-S + IC4H8 <=> C3H6 + IC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + IC4H8 <=> C3H6 + IC4H7""", ) @@ -4822,7 +4822,7 @@ index = 589, label = "C3H5-T + IC4H8 <=> C3H6 + IC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+11,'cm^3/(mol*s)'), n=0, Ea=(20500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + IC4H8 <=> C3H6 + IC4H7""", ) @@ -4830,7 +4830,7 @@ index = 590, label = "CH3O2 + IC4H8 <=> CH3O2H + IC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.154,'cm^3/(mol*s)'), n=4.403, Ea=(13547.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.154,'cm^3/(mol*s)'), n=4.403, Ea=(13547.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + IC4H8 <=> CH3O2H + IC4H7""", ) @@ -4838,7 +4838,7 @@ index = 591, label = "CH3 + C3H4-A <=> IC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(40210,'cm^3/(mol*s)'), n=2.5, Ea=(8847.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40210,'cm^3/(mol*s)'), n=2.5, Ea=(8847.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H4-A <=> IC4H7""", ) @@ -4846,7 +4846,7 @@ index = 592, label = "HO2 + IC4H7 <=> OH + IC4H7O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=-0.158, Ea=(-1417,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.98e+14,'cm^3/(mol*s)'), n=-0.642, Ea=(-349.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.77e+17,'cm^3/(mol*s)'), n=-1.52, Ea=(2379.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.93e+15,'cm^3/(mol*s)'), n=-0.684, Ea=(3615.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(16400,'cm^3/(mol*s)'), n=2.74, Ea=(1144.4,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=-0.158, Ea=(-1417,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.98e+14,'cm^3/(mol*s)'), n=-0.642, Ea=(-349.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.77e+17,'cm^3/(mol*s)'), n=-1.52, Ea=(2379.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.93e+15,'cm^3/(mol*s)'), n=-0.684, Ea=(3615.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(16400,'cm^3/(mol*s)'), n=2.74, Ea=(1144.4,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + IC4H7 <=> OH + IC4H7O""", ) @@ -4854,7 +4854,7 @@ index = 593, label = "IC4H7O <=> CH2O + C3H5-T", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(7.26e+06,'s^-1'), n=0.182, Ea=(17815.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.97e+16,'s^-1'), n=-2.5, Ea=(20878.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.64e+23,'s^-1'), n=-4.23, Ea=(23565,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.07e+26,'s^-1'), n=-4.56, Ea=(24622.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+29,'s^-1'), n=-5.37, Ea=(26645,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.63e+31,'s^-1'), n=-5.59, Ea=(28915.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.52e+25,'s^-1'), n=-3.61, Ea=(27863.4,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(7.26e+06,'s^-1'), n=0.182, Ea=(17815.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.97e+16,'s^-1'), n=-2.5, Ea=(20878.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.64e+23,'s^-1'), n=-4.23, Ea=(23565,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.07e+26,'s^-1'), n=-4.56, Ea=(24622.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.5e+29,'s^-1'), n=-5.37, Ea=(26645,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.63e+31,'s^-1'), n=-5.59, Ea=(28915.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.52e+25,'s^-1'), n=-3.61, Ea=(27863.4,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7O <=> CH2O + C3H5-T""", ) @@ -4862,7 +4862,7 @@ index = 594, label = "IC4H7O <=> HCO + C3H6", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(6.62e+16,'s^-1'), n=-2.84, Ea=(13197,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.26e+20,'s^-1'), n=-3.53, Ea=(15469.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.13e+21,'s^-1'), n=-3.64, Ea=(16584.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.07e+24,'s^-1'), n=-4.16, Ea=(18985,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.42e+25,'s^-1'), n=-4.4, Ea=(22382.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.86e+21,'s^-1'), n=-2.73, Ea=(23658.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.75e+08,'s^-1'), n=1.14, Ea=(20922.5,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(6.62e+16,'s^-1'), n=-2.84, Ea=(13197,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.26e+20,'s^-1'), n=-3.53, Ea=(15469.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.13e+21,'s^-1'), n=-3.64, Ea=(16584.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.07e+24,'s^-1'), n=-4.16, Ea=(18985,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.42e+25,'s^-1'), n=-4.4, Ea=(22382.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.86e+21,'s^-1'), n=-2.73, Ea=(23658.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.75e+08,'s^-1'), n=1.14, Ea=(20922.5,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7O <=> HCO + C3H6""", ) @@ -4870,7 +4870,7 @@ index = 595, label = "CH2O + C3H5-T <=> HCO + C3H6", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(1.11e+07,'cm^3/(mol*s)'), n=1.09, Ea=(1807.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.47e+07,'cm^3/(mol*s)'), n=0.993, Ea=(1994.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.47e+08,'cm^3/(mol*s)'), n=0.704, Ea=(2596.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.42e+10,'cm^3/(mol*s)'), n=0.209, Ea=(3934.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.45e+13,'cm^3/(mol*s)'), n=-0.726, Ea=(6944.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.31e+14,'cm^3/(mol*s)'), n=-0.866, Ea=(10965.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(16.5,'cm^3/(mol*s)'), n=3.17, Ea=(9399.8,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100,1000],'atm'), arrhenius=[Arrhenius(A=(1.11e+07,'cm^3/(mol*s)'), n=1.09, Ea=(1807.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.47e+07,'cm^3/(mol*s)'), n=0.993, Ea=(1994.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.47e+08,'cm^3/(mol*s)'), n=0.704, Ea=(2596.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.42e+10,'cm^3/(mol*s)'), n=0.209, Ea=(3934.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.45e+13,'cm^3/(mol*s)'), n=-0.726, Ea=(6944.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.31e+14,'cm^3/(mol*s)'), n=-0.866, Ea=(10965.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(16.5,'cm^3/(mol*s)'), n=3.17, Ea=(9399.8,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + C3H5-T <=> HCO + C3H6""", ) @@ -4878,7 +4878,7 @@ index = 596, label = "CH3O2 + IC4H7 <=> CH3O + IC4H7O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.33e+12,'cm^3/(mol*s)'), n=-0.158, Ea=(-1417,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+14,'cm^3/(mol*s)'), n=-0.642, Ea=(-349.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.595e+17,'cm^3/(mol*s)'), n=-1.52, Ea=(2379.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.78e+14,'cm^3/(mol*s)'), n=-0.684, Ea=(3615.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5470,'cm^3/(mol*s)'), n=2.74, Ea=(1144.4,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.33e+12,'cm^3/(mol*s)'), n=-0.158, Ea=(-1417,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.66e+14,'cm^3/(mol*s)'), n=-0.642, Ea=(-349.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.595e+17,'cm^3/(mol*s)'), n=-1.52, Ea=(2379.2,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.78e+14,'cm^3/(mol*s)'), n=-0.684, Ea=(3615.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5470,'cm^3/(mol*s)'), n=2.74, Ea=(1144.4,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + IC4H7 <=> CH3O + IC4H7O""", ) @@ -4887,7 +4887,7 @@ label = "H + IC4H8 <=> IC4H9", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(7.99e+81,'cm^3/(mol*s)'), n=-23.161, Ea=(22239,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.24e+68,'cm^3/(mol*s)'), n=-18.427, Ea=(19665,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.04e+49,'cm^3/(mol*s)'), n=-11.5, Ea=(15359,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+41,'cm^3/(mol*s)'), n=-8.892, Ea=(14637,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.85e+26,'cm^3/(mol*s)'), n=-5.83, Ea=(3865.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.82e+30,'cm^3/(mol*s)'), n=-6.49, Ea=(5470.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.78e+28,'cm^3/(mol*s)'), n=-5.57, Ea=(5625.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.46e+25,'cm^3/(mol*s)'), n=-4.28, Ea=(5247.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.22e+27,'cm^3/(mol*s)'), n=-4.39, Ea=(9345.8,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.04,1,10],'atm'), arrhenius=[Arrhenius(A=(7.99e+81,'cm^3/(mol*s)'), n=-23.161, Ea=(22239,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.24e+68,'cm^3/(mol*s)'), n=-18.427, Ea=(19665,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.04e+49,'cm^3/(mol*s)'), n=-11.5, Ea=(15359,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+41,'cm^3/(mol*s)'), n=-8.892, Ea=(14637,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.85e+26,'cm^3/(mol*s)'), n=-5.83, Ea=(3865.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.82e+30,'cm^3/(mol*s)'), n=-6.49, Ea=(5470.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.78e+28,'cm^3/(mol*s)'), n=-5.57, Ea=(5625.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.46e+25,'cm^3/(mol*s)'), n=-4.28, Ea=(5247.8,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.22e+27,'cm^3/(mol*s)'), n=-4.39, Ea=(9345.8,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + IC4H8 <=> IC4H9""", ) @@ -4896,7 +4896,7 @@ label = "H + IC4H8 <=> TC4H9", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.35e+44,'cm^3/(mol*s)'), n=-10.68, Ea=(8196.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.11e+57,'cm^3/(mol*s)'), n=-14.23, Ea=(15147,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.26e+61,'cm^3/(mol*s)'), n=-14.94, Ea=(20161,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+56,'cm^3/(mol*s)'), n=-13.12, Ea=(20667,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.11e+50,'cm^3/(mol*s)'), n=-10.8, Ea=(20202,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.17e+130,'cm^3/(mol*s)'), n=-32.58, Ea=(136140,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.25e+29,'cm^3/(mol*s)'), n=-5.84, Ea=(4241.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+30,'cm^3/(mol*s)'), n=-5.63, Ea=(5613.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.11e+26,'cm^3/(mol*s)'), n=-4.44, Ea=(5182.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.73e+23,'cm^3/(mol*s)'), n=-3.26, Ea=(4597,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.35e+44,'cm^3/(mol*s)'), n=-10.68, Ea=(8196.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.11e+57,'cm^3/(mol*s)'), n=-14.23, Ea=(15147,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.26e+61,'cm^3/(mol*s)'), n=-14.94, Ea=(20161,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.3e+56,'cm^3/(mol*s)'), n=-13.12, Ea=(20667,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.11e+50,'cm^3/(mol*s)'), n=-10.8, Ea=(20202,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.17e+130,'cm^3/(mol*s)'), n=-32.58, Ea=(136140,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.25e+29,'cm^3/(mol*s)'), n=-5.84, Ea=(4241.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+30,'cm^3/(mol*s)'), n=-5.63, Ea=(5613.4,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.11e+26,'cm^3/(mol*s)'), n=-4.44, Ea=(5182.3,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.73e+23,'cm^3/(mol*s)'), n=-3.26, Ea=(4597,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + IC4H8 <=> TC4H9""", ) @@ -4905,7 +4905,7 @@ label = "H + IC4H8 <=> CH3 + C3H6", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.13e+08,'cm^3/(mol*s)'), n=1.35, Ea=(2542,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.63e+10,'cm^3/(mol*s)'), n=0.87, Ea=(3599.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.9e+11,'cm^3/(mol*s)'), n=0.47, Ea=(5431.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.08e+22,'cm^3/(mol*s)'), n=-2.6, Ea=(12898,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+22,'cm^3/(mol*s)'), n=-2.42, Ea=(16500,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(770,'cm^3/(mol*s)'), n=1.35, Ea=(2542,'cal/mol'), T0=(1,'K')), Arrhenius(A=(39400,'cm^3/(mol*s)'), n=0.87, Ea=(3599.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.34e+06,'cm^3/(mol*s)'), n=0.47, Ea=(5431.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(41300,'cm^3/(mol*s)'), n=2.52, Ea=(3679.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(837,'cm^3/(mol*s)'), n=2.91, Ea=(3980.9,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(5.13e+08,'cm^3/(mol*s)'), n=1.35, Ea=(2542,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.63e+10,'cm^3/(mol*s)'), n=0.87, Ea=(3599.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.9e+11,'cm^3/(mol*s)'), n=0.47, Ea=(5431.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.08e+22,'cm^3/(mol*s)'), n=-2.6, Ea=(12898,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.4e+22,'cm^3/(mol*s)'), n=-2.42, Ea=(16500,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0013,0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(770,'cm^3/(mol*s)'), n=1.35, Ea=(2542,'cal/mol'), T0=(1,'K')), Arrhenius(A=(39400,'cm^3/(mol*s)'), n=0.87, Ea=(3599.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.34e+06,'cm^3/(mol*s)'), n=0.47, Ea=(5431.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(41300,'cm^3/(mol*s)'), n=2.52, Ea=(3679.1,'cal/mol'), T0=(1,'K')), Arrhenius(A=(837,'cm^3/(mol*s)'), n=2.91, Ea=(3980.9,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + IC4H8 <=> CH3 + C3H6""", ) @@ -4913,7 +4913,7 @@ index = 600, label = "OH + IC4H8 <=> CH3 + CH3COCH3", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(693000,'cm^3/(mol*s)'), n=1.49, Ea=(-536,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5940,'cm^3/(mol*s)'), n=2.01, Ea=(-560,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1100,'cm^3/(mol*s)'), n=2.22, Ea=(-680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(107,'cm^3/(mol*s)'), n=2.5, Ea=(-759,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.783,'cm^3/(mol*s)'), n=3.1, Ea=(-919,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.307,'cm^3/(mol*s)'), n=3.22, Ea=(-946,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.000316,'cm^3/(mol*s)'), n=4.05, Ea=(-1144,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e-06,'cm^3/(mol*s)'), n=4.49, Ea=(-680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.45e-05,'cm^3/(mol*s)'), n=4.22, Ea=(1141,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0013,0.01,0.013,0.025,0.1,0.1315,1,10,100],'atm'), arrhenius=[Arrhenius(A=(693000,'cm^3/(mol*s)'), n=1.49, Ea=(-536,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5940,'cm^3/(mol*s)'), n=2.01, Ea=(-560,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1100,'cm^3/(mol*s)'), n=2.22, Ea=(-680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(107,'cm^3/(mol*s)'), n=2.5, Ea=(-759,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.783,'cm^3/(mol*s)'), n=3.1, Ea=(-919,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.307,'cm^3/(mol*s)'), n=3.22, Ea=(-946,'cal/mol'), T0=(1,'K')), Arrhenius(A=(0.000316,'cm^3/(mol*s)'), n=4.05, Ea=(-1144,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e-06,'cm^3/(mol*s)'), n=4.49, Ea=(-680,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.45e-05,'cm^3/(mol*s)'), n=4.22, Ea=(1141,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + IC4H8 <=> CH3 + CH3COCH3""", ) @@ -4921,7 +4921,7 @@ index = 601, label = "CH3 + C3H5-A <=> C4H8-1", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + C3H5-A <=> C4H8-1""", ) @@ -4929,7 +4929,7 @@ index = 602, label = "C2H5 + C2H3 <=> C4H8-1", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8984.5,'cal/mol'), T0=(1,'K')), alpha=0.198, T3=(2278,'K'), T1=(60000,'K'), T2=(5723,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8984.5,'cal/mol'), T0=(1,'K')), alpha=0.198, T3=(2278,'K'), T1=(60000,'K'), T2=(5723,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> C4H8-1""", ) @@ -4937,7 +4937,7 @@ index = 603, label = "H + C4H71-4 <=> C4H8-1", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is H + C4H71-4 <=> C4H8-1""", ) @@ -4945,7 +4945,7 @@ index = 604, label = "H + C4H71-3 <=> C4H8-1", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H71-3 <=> C4H8-1""", ) @@ -4954,7 +4954,7 @@ label = "H + C4H71-3 <=> C4H8-2", degeneracy = 1.0, duplicate = True, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1097,'K'), T1=(10970,'K'), T2=(6860,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1097,'K'), T1=(10970,'K'), T2=(6860,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is H + C4H71-3 <=> C4H8-2""", ) @@ -4962,7 +4962,7 @@ index = 606, label = "CH3 + C3H5-S <=> C4H8-2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.54e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1341,'K'), T1=(60000,'K'), T2=(10140,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.54e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1341,'K'), T1=(60000,'K'), T2=(10140,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + C3H5-S <=> C4H8-2""", ) @@ -4970,7 +4970,7 @@ index = 607, label = "C4H8-2 <=> CH3 + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+65,'s^-1'), n=-15.6, Ea=(97300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+65,'s^-1'), n=-15.6, Ea=(97300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 <=> CH3 + C3H5-A""", ) @@ -4979,7 +4979,7 @@ label = "C4H8-2 <=> H + C4H71-3", degeneracy = 1.0, duplicate = True, - kinetics = Arrhenius(A=(4.6e+84,'s^-1'), n=-20.03, Ea=(132787,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.6e+84,'s^-1'), n=-20.03, Ea=(132787,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 <=> H + C4H71-3""", ) @@ -4987,7 +4987,7 @@ index = 609, label = "OH + C4H8-1 <=> H2O + C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(776900,'cm^3/(mol*s)'), n=2.2, Ea=(-437.18,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(776900,'cm^3/(mol*s)'), n=2.2, Ea=(-437.18,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H8-1 <=> H2O + C4H71-3""", ) @@ -4995,7 +4995,7 @@ index = 610, label = "OH + C4H8-1 <=> H2O + C4H71-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.6e+06,'cm^3/(mol*s)'), n=2.03, Ea=(2623.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.6e+06,'cm^3/(mol*s)'), n=2.03, Ea=(2623.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H8-1 <=> H2O + C4H71-4""", ) @@ -5003,7 +5003,7 @@ index = 611, label = "OH + C4H8-2 <=> H2O + C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.46e+06,'cm^3/(mol*s)'), n=2.072, Ea=(1050.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.46e+06,'cm^3/(mol*s)'), n=2.072, Ea=(1050.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H8-2 <=> H2O + C4H71-3""", ) @@ -5011,7 +5011,7 @@ index = 612, label = "HO2 + C4H8-1 <=> H2O2 + C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.782,'cm^3/(mol*s)'), n=3.97, Ea=(11702,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.782,'cm^3/(mol*s)'), n=3.97, Ea=(11702,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C4H8-1 <=> H2O2 + C4H71-3""", ) @@ -5019,7 +5019,7 @@ index = 613, label = "HO2 + C4H8-2 <=> H2O2 + C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.69,'cm^3/(mol*s)'), n=4, Ea=(12103,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.69,'cm^3/(mol*s)'), n=4, Ea=(12103,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C4H8-2 <=> H2O2 + C4H71-3""", ) @@ -5027,7 +5027,7 @@ index = 614, label = "HO2 + C4H8-1 <=> H2O2 + C4H71-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(40.8,'cm^3/(mol*s)'), n=3.59, Ea=(17160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40.8,'cm^3/(mol*s)'), n=3.59, Ea=(17160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C4H8-1 <=> H2O2 + C4H71-4""", ) @@ -5035,7 +5035,7 @@ index = 615, label = "H + C4H8-2 <=> H2 + C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(562,'cm^3/(mol*s)'), n=3.5, Ea=(1627,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(562,'cm^3/(mol*s)'), n=3.5, Ea=(1627,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H8-2 <=> H2 + C4H71-3""", ) @@ -5043,7 +5043,7 @@ index = 616, label = "O + C4H8-1 <=> OH + C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.75e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.75e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H8-1 <=> OH + C4H71-3""", ) @@ -5051,7 +5051,7 @@ index = 617, label = "O + C4H8-2 <=> OH + C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.19e+11,'cm^3/(mol*s)'), n=0.81, Ea=(7550,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.19e+11,'cm^3/(mol*s)'), n=0.81, Ea=(7550,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H8-2 <=> OH + C4H71-3""", ) @@ -5059,7 +5059,7 @@ index = 618, label = "O + C4H8-1 <=> OH + C4H71-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+14,'cm^3/(mol*s)'), n=0, Ea=(7850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+14,'cm^3/(mol*s)'), n=0, Ea=(7850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H8-1 <=> OH + C4H71-4""", ) @@ -5067,7 +5067,7 @@ index = 619, label = "O2 + C4H8-1 <=> HO2 + C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(37190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(37190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H8-1 <=> HO2 + C4H71-3""", ) @@ -5075,7 +5075,7 @@ index = 620, label = "O2 + C4H8-2 <=> HO2 + C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(39390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(39390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H8-2 <=> HO2 + C4H71-3""", ) @@ -5083,7 +5083,7 @@ index = 621, label = "O2 + C4H8-1 <=> HO2 + C4H71-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(52340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(52340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H8-1 <=> HO2 + C4H71-4""", ) @@ -5091,7 +5091,7 @@ index = 622, label = "CH3 + C4H8-2 <=> CH4 + C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.14,'cm^3/(mol*s)'), n=3.57, Ea=(7642,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.14,'cm^3/(mol*s)'), n=3.57, Ea=(7642,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C4H8-2 <=> CH4 + C4H71-3""", ) @@ -5099,7 +5099,7 @@ index = 623, label = "CH3O2 + C4H8-1 <=> CH3O2H + C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=0.7, Ea=(5884,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C4H8-1 <=> CH3O2H + C4H71-3""", ) @@ -5107,7 +5107,7 @@ index = 624, label = "CH3O2 + C4H8-1 <=> CH3O2H + C4H71-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2380,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2380,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C4H8-1 <=> CH3O2H + C4H71-4""", ) @@ -5115,7 +5115,7 @@ index = 625, label = "CH3O + C4H8-1 <=> CH3OH + C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(40,'cm^3/(mol*s)'), n=2.9, Ea=(8609,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40,'cm^3/(mol*s)'), n=2.9, Ea=(8609,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C4H8-1 <=> CH3OH + C4H71-3""", ) @@ -5123,7 +5123,7 @@ index = 626, label = "CH3O + C4H8-1 <=> CH3OH + C4H71-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.17e+11,'cm^3/(mol*s)'), n=0, Ea=(6458,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.17e+11,'cm^3/(mol*s)'), n=0, Ea=(6458,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C4H8-1 <=> CH3OH + C4H71-4""", ) @@ -5131,7 +5131,7 @@ index = 627, label = "CH3O + C4H8-2 <=> CH3OH + C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(18,'cm^3/(mol*s)'), n=2.95, Ea=(11990,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(18,'cm^3/(mol*s)'), n=2.95, Ea=(11990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C4H8-2 <=> CH3OH + C4H71-3""", ) @@ -5139,7 +5139,7 @@ index = 628, label = "C2H5O2 + C4H8-1 <=> C2H5O2H + C4H71-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(14900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + C4H8-1 <=> C2H5O2H + C4H71-3""", ) @@ -5147,7 +5147,7 @@ index = 629, label = "C2H5 + C4H71-3 <=> C2H4 + C4H8-1", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.59e+12,'cm^3/(mol*s)'), n=0, Ea=(-131,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.59e+12,'cm^3/(mol*s)'), n=0, Ea=(-131,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C4H71-3 <=> C2H4 + C4H8-1""", ) @@ -5155,7 +5155,7 @@ index = 630, label = "CH3O + C4H71-3 <=> CH2O + C4H8-1", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C4H71-3 <=> CH2O + C4H8-1""", ) @@ -5163,7 +5163,7 @@ index = 631, label = "C4H71-3 <=> H + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.53e+07,'s^-1'), n=1.95, Ea=(47490.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.53e+07,'s^-1'), n=1.95, Ea=(47490.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 <=> H + C4H6""", ) @@ -5171,7 +5171,7 @@ index = 632, label = "C4H71-4 <=> C2H4 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.84e+10,'s^-1'), n=0.99, Ea=(38998.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.84e+10,'s^-1'), n=0.99, Ea=(38998.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-4 <=> C2H4 + C2H3""", ) @@ -5179,7 +5179,7 @@ index = 633, label = "C4H71-4 <=> H + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(132000,'s^-1'), n=2.28, Ea=(33245.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(132000,'s^-1'), n=2.28, Ea=(33245.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-4 <=> H + C4H6""", ) @@ -5187,7 +5187,7 @@ index = 634, label = "C4H71-3 <=> C4H71-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.62e-12,'s^-1'), n=7.19, Ea=(36200.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.62e-12,'s^-1'), n=7.19, Ea=(36200.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 <=> C4H71-4""", ) @@ -5195,7 +5195,7 @@ index = 635, label = "HO2 + C4H71-3 <=> OH + C4H71-O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,2,5,10,30,50],'atm'), arrhenius=[Arrhenius(A=(6.9e+20,'cm^3/(mol*s)'), n=-2.68, Ea=(229,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+22,'cm^3/(mol*s)'), n=-3.18, Ea=(1760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.61e+27,'cm^3/(mol*s)'), n=-4.63, Ea=(6415,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.92e+30,'cm^3/(mol*s)'), n=-5.28, Ea=(8578,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.46e+33,'cm^3/(mol*s)'), n=-6.22, Ea=(11879,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.98e+36,'cm^3/(mol*s)'), n=-6.97, Ea=(14600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.58e+40,'cm^3/(mol*s)'), n=-8.14, Ea=(19040,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.44e+42,'cm^3/(mol*s)'), n=-8.67, Ea=(21071,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,2,5,10,30,50],'atm'), arrhenius=[Arrhenius(A=(6.9e+20,'cm^3/(mol*s)'), n=-2.68, Ea=(229,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+22,'cm^3/(mol*s)'), n=-3.18, Ea=(1760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.61e+27,'cm^3/(mol*s)'), n=-4.63, Ea=(6415,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.92e+30,'cm^3/(mol*s)'), n=-5.28, Ea=(8578,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.46e+33,'cm^3/(mol*s)'), n=-6.22, Ea=(11879,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.98e+36,'cm^3/(mol*s)'), n=-6.97, Ea=(14600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.58e+40,'cm^3/(mol*s)'), n=-8.14, Ea=(19040,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.44e+42,'cm^3/(mol*s)'), n=-8.67, Ea=(21071,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C4H71-3 <=> OH + C4H71-O""", ) @@ -5203,7 +5203,7 @@ index = 636, label = "CH2O + C3H5-S <=> HCO + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(16.5,'cm^3/(mol*s)'), n=3.17, Ea=(9399.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(16.5,'cm^3/(mol*s)'), n=3.17, Ea=(9399.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + C3H5-S <=> HCO + C3H6""", ) @@ -5211,7 +5211,7 @@ index = 637, label = "CH3O2 + C4H71-3 <=> CH3O + C4H71-O", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.1,1,2,5,10,30,50],'atm'), arrhenius=[Arrhenius(A=(3.45e+20,'cm^3/(mol*s)'), n=-2.68, Ea=(229,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.25e+22,'cm^3/(mol*s)'), n=-3.18, Ea=(1760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.31e+27,'cm^3/(mol*s)'), n=-4.63, Ea=(6415,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.6e+29,'cm^3/(mol*s)'), n=-5.28, Ea=(8578,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.73e+33,'cm^3/(mol*s)'), n=-6.22, Ea=(11879,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.49e+36,'cm^3/(mol*s)'), n=-6.97, Ea=(14600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.79e+40,'cm^3/(mol*s)'), n=-8.14, Ea=(19040,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.22e+42,'cm^3/(mol*s)'), n=-8.67, Ea=(21071,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.1,1,2,5,10,30,50],'atm'), arrhenius=[Arrhenius(A=(3.45e+20,'cm^3/(mol*s)'), n=-2.68, Ea=(229,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.25e+22,'cm^3/(mol*s)'), n=-3.18, Ea=(1760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.31e+27,'cm^3/(mol*s)'), n=-4.63, Ea=(6415,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.6e+29,'cm^3/(mol*s)'), n=-5.28, Ea=(8578,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.73e+33,'cm^3/(mol*s)'), n=-6.22, Ea=(11879,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.49e+36,'cm^3/(mol*s)'), n=-6.97, Ea=(14600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.79e+40,'cm^3/(mol*s)'), n=-8.14, Ea=(19040,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.22e+42,'cm^3/(mol*s)'), n=-8.67, Ea=(21071,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C4H71-3 <=> CH3O + C4H71-O""", ) @@ -5219,7 +5219,7 @@ index = 638, label = "C2H5O2 + C4H71-3 <=> C2H5O + C4H71-O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + C4H71-3 <=> C2H5O + C4H71-O""", ) @@ -5227,7 +5227,7 @@ index = 639, label = "C4H71-O <=> CH3 + C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+14,'s^-1'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+14,'s^-1'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-O <=> CH3 + C2H3CHO""", ) @@ -5235,7 +5235,7 @@ index = 640, label = "O + C4H71-3 <=> CH3 + C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H71-3 <=> CH3 + C2H3CHO""", ) @@ -5244,7 +5244,7 @@ label = "H + C4H8-1 <=> C2H5 + C2H4", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.55e+06,'cm^3/(mol*s)'), n=1.93, Ea=(5564,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.56e+06,'cm^3/(mol*s)'), n=1.83, Ea=(5802,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.21e+09,'cm^3/(mol*s)'), n=1.18, Ea=(7472,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.47e+16,'cm^3/(mol*s)'), n=-1.03, Ea=(13413,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+28,'cm^3/(mol*s)'), n=-4.24, Ea=(23618,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.02e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(31754,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.45e+07,'cm^3/(mol*s)'), n=1.81, Ea=(2263,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.06e+07,'cm^3/(mol*s)'), n=1.71, Ea=(2522,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.18e+10,'cm^3/(mol*s)'), n=1.1, Ea=(4077,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.02e+15,'cm^3/(mol*s)'), n=-0.49, Ea=(8452,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.58e+21,'cm^3/(mol*s)'), n=-2.14, Ea=(14245,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.29e+21,'cm^3/(mol*s)'), n=-1.87, Ea=(17243,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.55e+06,'cm^3/(mol*s)'), n=1.93, Ea=(5564,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.56e+06,'cm^3/(mol*s)'), n=1.83, Ea=(5802,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.21e+09,'cm^3/(mol*s)'), n=1.18, Ea=(7472,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.47e+16,'cm^3/(mol*s)'), n=-1.03, Ea=(13413,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.5e+28,'cm^3/(mol*s)'), n=-4.24, Ea=(23618,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.02e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(31754,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.45e+07,'cm^3/(mol*s)'), n=1.81, Ea=(2263,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.06e+07,'cm^3/(mol*s)'), n=1.71, Ea=(2522,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.18e+10,'cm^3/(mol*s)'), n=1.1, Ea=(4077,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.02e+15,'cm^3/(mol*s)'), n=-0.49, Ea=(8452,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.58e+21,'cm^3/(mol*s)'), n=-2.14, Ea=(14245,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.29e+21,'cm^3/(mol*s)'), n=-1.87, Ea=(17243,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H8-1 <=> C2H5 + C2H4""", ) @@ -5253,7 +5253,7 @@ label = "H + C4H8-1 <=> CH3 + C3H6", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(7.83e+09,'cm^3/(mol*s)'), n=1.17, Ea=(1442,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.39e+10,'cm^3/(mol*s)'), n=1, Ea=(1895,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0.14, Ea=(4127,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.57e+19,'cm^3/(mol*s)'), n=-1.54, Ea=(9061,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.57e+23,'cm^3/(mol*s)'), n=-2.66, Ea=(14140,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.32e+20,'cm^3/(mol*s)'), n=-1.46, Ea=(15383,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.76, Ea=(5900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.46e+06,'cm^3/(mol*s)'), n=1.68, Ea=(6100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.02e+08,'cm^3/(mol*s)'), n=1.1, Ea=(7574,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.21e+16,'cm^3/(mol*s)'), n=-0.99, Ea=(13175,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.14e+27,'cm^3/(mol*s)'), n=-4.23, Ea=(23319,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+33,'cm^3/(mol*s)'), n=-5.49, Ea=(31922,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(7.83e+09,'cm^3/(mol*s)'), n=1.17, Ea=(1442,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.39e+10,'cm^3/(mol*s)'), n=1, Ea=(1895,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0.14, Ea=(4127,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.57e+19,'cm^3/(mol*s)'), n=-1.54, Ea=(9061,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.57e+23,'cm^3/(mol*s)'), n=-2.66, Ea=(14140,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.32e+20,'cm^3/(mol*s)'), n=-1.46, Ea=(15383,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=1.76, Ea=(5900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.46e+06,'cm^3/(mol*s)'), n=1.68, Ea=(6100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.02e+08,'cm^3/(mol*s)'), n=1.1, Ea=(7574,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.21e+16,'cm^3/(mol*s)'), n=-0.99, Ea=(13175,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.14e+27,'cm^3/(mol*s)'), n=-4.23, Ea=(23319,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+33,'cm^3/(mol*s)'), n=-5.49, Ea=(31922,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H8-1 <=> CH3 + C3H6""", ) @@ -5262,7 +5262,7 @@ label = "H + C4H8-1 <=> PC4H9", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.35e+15,'cm^3/(mol*s)'), n=-2.81, Ea=(1570,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.2e+16,'cm^3/(mol*s)'), n=-2.97, Ea=(1992,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.91e+21,'cm^3/(mol*s)'), n=-3.97, Ea=(4636,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+31,'cm^3/(mol*s)'), n=-6.46, Ea=(11968,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+40,'cm^3/(mol*s)'), n=-8.6, Ea=(21058,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.44e+37,'cm^3/(mol*s)'), n=-7.21, Ea=(24896,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.33e+20,'cm^3/(mol*s)'), n=-4.16, Ea=(-263,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.78e+22,'cm^3/(mol*s)'), n=-4.33, Ea=(186,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.98e+26,'cm^3/(mol*s)'), n=-5.18, Ea=(2518,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.78e+32,'cm^3/(mol*s)'), n=-6.63, Ea=(7265,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.79e+34,'cm^3/(mol*s)'), n=-6.91, Ea=(10952,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.8e+28,'cm^3/(mol*s)'), n=-4.79, Ea=(10355,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.35e+15,'cm^3/(mol*s)'), n=-2.81, Ea=(1570,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.2e+16,'cm^3/(mol*s)'), n=-2.97, Ea=(1992,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.91e+21,'cm^3/(mol*s)'), n=-3.97, Ea=(4636,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+31,'cm^3/(mol*s)'), n=-6.46, Ea=(11968,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+40,'cm^3/(mol*s)'), n=-8.6, Ea=(21058,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.44e+37,'cm^3/(mol*s)'), n=-7.21, Ea=(24896,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.33e+20,'cm^3/(mol*s)'), n=-4.16, Ea=(-263,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.78e+22,'cm^3/(mol*s)'), n=-4.33, Ea=(186,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.98e+26,'cm^3/(mol*s)'), n=-5.18, Ea=(2518,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.78e+32,'cm^3/(mol*s)'), n=-6.63, Ea=(7265,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.79e+34,'cm^3/(mol*s)'), n=-6.91, Ea=(10952,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.8e+28,'cm^3/(mol*s)'), n=-4.79, Ea=(10355,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H8-1 <=> PC4H9""", ) @@ -5271,7 +5271,7 @@ label = "H + C4H8-1 <=> SC4H9", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.07e+22,'cm^3/(mol*s)'), n=-4.51, Ea=(-771,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.9e+24,'cm^3/(mol*s)'), n=-4.78, Ea=(-34,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.03e+29,'cm^3/(mol*s)'), n=-5.81, Ea=(2970,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.53e+34,'cm^3/(mol*s)'), n=-6.95, Ea=(7525,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.19e+34,'cm^3/(mol*s)'), n=-6.42, Ea=(9810,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.37e+26,'cm^3/(mol*s)'), n=-3.79, Ea=(8012,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.52e+12,'cm^3/(mol*s)'), n=-2.15, Ea=(1466,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.02e+14,'cm^3/(mol*s)'), n=-2.28, Ea=(1799,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.16e+18,'cm^3/(mol*s)'), n=-3.13, Ea=(4049,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.22e+27,'cm^3/(mol*s)'), n=-5.53, Ea=(10963,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.33e+37,'cm^3/(mol*s)'), n=-7.92, Ea=(20354,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.22e+36,'cm^3/(mol*s)'), n=-7.06, Ea=(25203,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(4.07e+22,'cm^3/(mol*s)'), n=-4.51, Ea=(-771,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.9e+24,'cm^3/(mol*s)'), n=-4.78, Ea=(-34,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.03e+29,'cm^3/(mol*s)'), n=-5.81, Ea=(2970,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.53e+34,'cm^3/(mol*s)'), n=-6.95, Ea=(7525,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.19e+34,'cm^3/(mol*s)'), n=-6.42, Ea=(9810,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.37e+26,'cm^3/(mol*s)'), n=-3.79, Ea=(8012,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.52e+12,'cm^3/(mol*s)'), n=-2.15, Ea=(1466,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.02e+14,'cm^3/(mol*s)'), n=-2.28, Ea=(1799,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.16e+18,'cm^3/(mol*s)'), n=-3.13, Ea=(4049,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.22e+27,'cm^3/(mol*s)'), n=-5.53, Ea=(10963,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.33e+37,'cm^3/(mol*s)'), n=-7.92, Ea=(20354,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.22e+36,'cm^3/(mol*s)'), n=-7.06, Ea=(25203,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H8-1 <=> SC4H9""", ) @@ -5279,7 +5279,7 @@ index = 645, label = "H + C4H8-2 <=> C2H5 + C2H4", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.96e+06,'cm^3/(mol*s)'), n=1.86, Ea=(6209,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.92e+07,'cm^3/(mol*s)'), n=1.77, Ea=(6443,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.97e+09,'cm^3/(mol*s)'), n=1.11, Ea=(8097,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.01e+17,'cm^3/(mol*s)'), n=-1.09, Ea=(14023,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.88e+29,'cm^3/(mol*s)'), n=-4.33, Ea=(24297,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.15e+33,'cm^3/(mol*s)'), n=-5.39, Ea=(32601,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.96e+06,'cm^3/(mol*s)'), n=1.86, Ea=(6209,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.92e+07,'cm^3/(mol*s)'), n=1.77, Ea=(6443,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.97e+09,'cm^3/(mol*s)'), n=1.11, Ea=(8097,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.01e+17,'cm^3/(mol*s)'), n=-1.09, Ea=(14023,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.88e+29,'cm^3/(mol*s)'), n=-4.33, Ea=(24297,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.15e+33,'cm^3/(mol*s)'), n=-5.39, Ea=(32601,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H8-2 <=> C2H5 + C2H4""", ) @@ -5287,7 +5287,7 @@ index = 646, label = "H + C4H8-2 <=> CH3 + C3H6", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(6.39e+09,'cm^3/(mol*s)'), n=1.29, Ea=(1834,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=1.12, Ea=(2267,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.48e+13,'cm^3/(mol*s)'), n=0.29, Ea=(4456,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.91e+19,'cm^3/(mol*s)'), n=-1.39, Ea=(9365,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.13e+23,'cm^3/(mol*s)'), n=-2.53, Ea=(14463,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.23e+20,'cm^3/(mol*s)'), n=-1.35, Ea=(15762,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(6.39e+09,'cm^3/(mol*s)'), n=1.29, Ea=(1834,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=1.12, Ea=(2267,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.48e+13,'cm^3/(mol*s)'), n=0.29, Ea=(4456,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.91e+19,'cm^3/(mol*s)'), n=-1.39, Ea=(9365,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.13e+23,'cm^3/(mol*s)'), n=-2.53, Ea=(14463,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.23e+20,'cm^3/(mol*s)'), n=-1.35, Ea=(15762,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H8-2 <=> CH3 + C3H6""", ) @@ -5295,7 +5295,7 @@ index = 647, label = "H + C4H8-2 <=> PC4H9", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.9e+14,'cm^3/(mol*s)'), n=-2.55, Ea=(1729,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.41e+16,'cm^3/(mol*s)'), n=-2.71, Ea=(2133,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.31e+20,'cm^3/(mol*s)'), n=-3.69, Ea=(4719,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.03e+30,'cm^3/(mol*s)'), n=-6.17, Ea=(12020,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.19e+39,'cm^3/(mol*s)'), n=-8.33, Ea=(21137,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.17e+36,'cm^3/(mol*s)'), n=-6.98, Ea=(25063,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.9e+14,'cm^3/(mol*s)'), n=-2.55, Ea=(1729,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.41e+16,'cm^3/(mol*s)'), n=-2.71, Ea=(2133,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.31e+20,'cm^3/(mol*s)'), n=-3.69, Ea=(4719,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.03e+30,'cm^3/(mol*s)'), n=-6.17, Ea=(12020,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.19e+39,'cm^3/(mol*s)'), n=-8.33, Ea=(21137,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.17e+36,'cm^3/(mol*s)'), n=-6.98, Ea=(25063,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H8-2 <=> PC4H9""", ) @@ -5303,7 +5303,7 @@ index = 648, label = "H + C4H8-2 <=> SC4H9", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.34e+21,'cm^3/(mol*s)'), n=-4.21, Ea=(-602,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.79e+23,'cm^3/(mol*s)'), n=-4.46, Ea=(82,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.85e+28,'cm^3/(mol*s)'), n=-5.47, Ea=(3003,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.45e+33,'cm^3/(mol*s)'), n=-6.61, Ea=(7559,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.33e+33,'cm^3/(mol*s)'), n=-6.11, Ea=(9893,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.27e+25,'cm^3/(mol*s)'), n=-3.51, Ea=(8145,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.34e+21,'cm^3/(mol*s)'), n=-4.21, Ea=(-602,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.79e+23,'cm^3/(mol*s)'), n=-4.46, Ea=(82,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.85e+28,'cm^3/(mol*s)'), n=-5.47, Ea=(3003,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.45e+33,'cm^3/(mol*s)'), n=-6.61, Ea=(7559,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.33e+33,'cm^3/(mol*s)'), n=-6.11, Ea=(9893,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.27e+25,'cm^3/(mol*s)'), n=-3.51, Ea=(8145,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H8-2 <=> SC4H9""", ) @@ -5312,7 +5312,7 @@ label = "H + C4H8-1 <=> H + C4H8-2", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.98e+07,'cm^3/(mol*s)'), n=1.86, Ea=(3575,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.11e+07,'cm^3/(mol*s)'), n=1.77, Ea=(3794,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.78e+09,'cm^3/(mol*s)'), n=1.24, Ea=(5152,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.02e+15,'cm^3/(mol*s)'), n=-0.25, Ea=(9233,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.51e+20,'cm^3/(mol*s)'), n=-1.82, Ea=(14806,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.44e+19,'cm^3/(mol*s)'), n=-1.37, Ea=(17409,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(15500,'cm^3/(mol*s)'), n=2.32, Ea=(7049,'cal/mol'), T0=(1,'K')), Arrhenius(A=(23600,'cm^3/(mol*s)'), n=2.27, Ea=(7177,'cal/mol'), T0=(1,'K')), Arrhenius(A=(660000,'cm^3/(mol*s)'), n=1.86, Ea=(8201,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+12,'cm^3/(mol*s)'), n=0.11, Ea=(12789,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.8e+23,'cm^3/(mol*s)'), n=-3.17, Ea=(22546,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.72e+31,'cm^3/(mol*s)'), n=-5.16, Ea=(32234,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.98e+07,'cm^3/(mol*s)'), n=1.86, Ea=(3575,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.11e+07,'cm^3/(mol*s)'), n=1.77, Ea=(3794,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.78e+09,'cm^3/(mol*s)'), n=1.24, Ea=(5152,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.02e+15,'cm^3/(mol*s)'), n=-0.25, Ea=(9233,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.51e+20,'cm^3/(mol*s)'), n=-1.82, Ea=(14806,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.44e+19,'cm^3/(mol*s)'), n=-1.37, Ea=(17409,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(15500,'cm^3/(mol*s)'), n=2.32, Ea=(7049,'cal/mol'), T0=(1,'K')), Arrhenius(A=(23600,'cm^3/(mol*s)'), n=2.27, Ea=(7177,'cal/mol'), T0=(1,'K')), Arrhenius(A=(660000,'cm^3/(mol*s)'), n=1.86, Ea=(8201,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+12,'cm^3/(mol*s)'), n=0.11, Ea=(12789,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.8e+23,'cm^3/(mol*s)'), n=-3.17, Ea=(22546,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.72e+31,'cm^3/(mol*s)'), n=-5.16, Ea=(32234,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H8-1 <=> H + C4H8-2""", ) @@ -5320,7 +5320,7 @@ index = 650, label = "SC4H9 <=> PC4H9", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(9.6e+37,'s^-1'), n=-11.04, Ea=(38840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.05e+40,'s^-1'), n=-11.26, Ea=(39461,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.64e+47,'s^-1'), n=-12.49, Ea=(43112,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.53e+55,'s^-1'), n=-14.27, Ea=(50351,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.13e+56,'s^-1'), n=-13.71, Ea=(54866,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.02e+45,'s^-1'), n=-10.07, Ea=(53399,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(9.6e+37,'s^-1'), n=-11.04, Ea=(38840,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.05e+40,'s^-1'), n=-11.26, Ea=(39461,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.64e+47,'s^-1'), n=-12.49, Ea=(43112,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.53e+55,'s^-1'), n=-14.27, Ea=(50351,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.13e+56,'s^-1'), n=-13.71, Ea=(54866,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.02e+45,'s^-1'), n=-10.07, Ea=(53399,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC4H9 <=> PC4H9""", ) @@ -5328,7 +5328,7 @@ index = 651, label = "PC4H9 <=> C2H5 + C2H4", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.44e+34,'s^-1'), n=-8.1, Ea=(28397,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.11e+39,'s^-1'), n=-9.05, Ea=(31891,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.74e+42,'s^-1'), n=-9.78, Ea=(35771,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.47e+43,'s^-1'), n=-9.67, Ea=(38722,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.06e+39,'s^-1'), n=-7.97, Ea=(38955,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.48e+29,'s^-1'), n=-4.71, Ea=(35950,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.44e+34,'s^-1'), n=-8.1, Ea=(28397,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.11e+39,'s^-1'), n=-9.05, Ea=(31891,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.74e+42,'s^-1'), n=-9.78, Ea=(35771,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.47e+43,'s^-1'), n=-9.67, Ea=(38722,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.06e+39,'s^-1'), n=-7.97, Ea=(38955,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.48e+29,'s^-1'), n=-4.71, Ea=(35950,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is PC4H9 <=> C2H5 + C2H4""", ) @@ -5336,7 +5336,7 @@ index = 652, label = "PC4H9 <=> CH3 + C3H6", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.71e+25,'s^-1'), n=-5.81, Ea=(34965,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.85e+27,'s^-1'), n=-6.01, Ea=(35481,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.46e+32,'s^-1'), n=-7.16, Ea=(38637,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.05e+42,'s^-1'), n=-9.61, Ea=(46415,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.98e+48,'s^-1'), n=-10.97, Ea=(54456,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.23e+42,'s^-1'), n=-8.68, Ea=(56601,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.71e+25,'s^-1'), n=-5.81, Ea=(34965,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.85e+27,'s^-1'), n=-6.01, Ea=(35481,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.46e+32,'s^-1'), n=-7.16, Ea=(38637,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.05e+42,'s^-1'), n=-9.61, Ea=(46415,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.98e+48,'s^-1'), n=-10.97, Ea=(54456,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.23e+42,'s^-1'), n=-8.68, Ea=(56601,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is PC4H9 <=> CH3 + C3H6""", ) @@ -5344,7 +5344,7 @@ index = 653, label = "SC4H9 <=> C2H5 + C2H4", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.3e+25,'s^-1'), n=-5.75, Ea=(39343,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.12e+27,'s^-1'), n=-5.94, Ea=(39859,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.57e+32,'s^-1'), n=-7.1, Ea=(43029,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.54e+42,'s^-1'), n=-9.54, Ea=(50839,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+49,'s^-1'), n=-10.9, Ea=(58899,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.94e+42,'s^-1'), n=-8.7, Ea=(61203,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.3e+25,'s^-1'), n=-5.75, Ea=(39343,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.12e+27,'s^-1'), n=-5.94, Ea=(39859,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.57e+32,'s^-1'), n=-7.1, Ea=(43029,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.54e+42,'s^-1'), n=-9.54, Ea=(50839,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+49,'s^-1'), n=-10.9, Ea=(58899,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.94e+42,'s^-1'), n=-8.7, Ea=(61203,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC4H9 <=> C2H5 + C2H4""", ) @@ -5352,7 +5352,7 @@ index = 654, label = "SC4H9 <=> CH3 + C3H6", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.89e+40,'s^-1'), n=-9.76, Ea=(33601,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+44,'s^-1'), n=-10.5, Ea=(37007,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+46,'s^-1'), n=-10.73, Ea=(40237,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.74e+44,'s^-1'), n=-9.85, Ea=(41841,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.79e+37,'s^-1'), n=-7.44, Ea=(40604,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.79e+26,'s^-1'), n=-4.01, Ea=(36898,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.001,0.01,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(2.89e+40,'s^-1'), n=-9.76, Ea=(33601,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+44,'s^-1'), n=-10.5, Ea=(37007,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+46,'s^-1'), n=-10.73, Ea=(40237,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.74e+44,'s^-1'), n=-9.85, Ea=(41841,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.79e+37,'s^-1'), n=-7.44, Ea=(40604,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.79e+26,'s^-1'), n=-4.01, Ea=(36898,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is SC4H9 <=> CH3 + C3H6""", ) @@ -5360,7 +5360,7 @@ index = 655, label = "O + C4H8-1 <=> HCO + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.45e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.45e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H8-1 <=> HCO + NC3H7""", ) @@ -5369,7 +5369,7 @@ label = "O + C4H8-1 => H + C2H5 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.05e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.05e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H8-1 => H + C2H5 + CH2CO""", ) @@ -5378,7 +5378,7 @@ label = "O + C4H8-2 => CO + CH3 + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.45e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.45e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H8-2 => CO + CH3 + C2H5""", ) @@ -5387,7 +5387,7 @@ label = "O + C4H8-2 => H + C2H5 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.05e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.05e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H8-2 => H + C2H5 + CH2CO""", ) @@ -5395,7 +5395,7 @@ index = 659, label = "C4H8-1 <=> C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(61000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(61000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 <=> C4H8-2""", ) @@ -5403,7 +5403,7 @@ index = 660, label = "C4H8-1 <=> H2 + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 <=> H2 + C4H6""", ) @@ -5411,7 +5411,7 @@ index = 661, label = "C4H8-2 <=> H2 + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(71000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(71000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 <=> H2 + C4H6""", ) @@ -5419,7 +5419,7 @@ index = 662, label = "C4H6 <=> H2 + C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 <=> H2 + C4H4""", ) @@ -5427,7 +5427,7 @@ index = 663, label = "H + C4H6 <=> C2H4 + C2H3", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.64e+33,'cm^3/(mol*s)'), n=-5.38, Ea=(23264,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.48e+32,'cm^3/(mol*s)'), n=-4.91, Ea=(26478,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.17e+20,'cm^3/(mol*s)'), n=-1.14, Ea=(23027,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5670,'cm^3/(mol*s)'), n=3.51, Ea=(16415,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(8.64e+33,'cm^3/(mol*s)'), n=-5.38, Ea=(23264,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.48e+32,'cm^3/(mol*s)'), n=-4.91, Ea=(26478,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.17e+20,'cm^3/(mol*s)'), n=-1.14, Ea=(23027,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5670,'cm^3/(mol*s)'), n=3.51, Ea=(16415,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H6 <=> C2H4 + C2H3""", ) @@ -5435,7 +5435,7 @@ index = 664, label = "H + C4H6 <=> CH3 + C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H6 <=> CH3 + C3H4-P""", ) @@ -5443,7 +5443,7 @@ index = 665, label = "H + C4H6 <=> CH3 + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H6 <=> CH3 + C3H4-A""", ) @@ -5451,7 +5451,7 @@ index = 666, label = "O + C4H6 <=> C2H2 + C2H4O1-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H6 <=> C2H2 + C2H4O1-2""", ) @@ -5459,7 +5459,7 @@ index = 667, label = "OH + C4H6 <=> CH3 + C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.37e+12,'cm^3/(mol*s)'), n=0, Ea=(-1040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.37e+12,'cm^3/(mol*s)'), n=0, Ea=(-1040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H6 <=> CH3 + C2H3CHO""", ) @@ -5467,7 +5467,7 @@ index = 668, label = "OH + C4H6 <=> CH2O + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.37e+12,'cm^3/(mol*s)'), n=0, Ea=(-1040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.37e+12,'cm^3/(mol*s)'), n=0, Ea=(-1040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H6 <=> CH2O + C3H5-A""", ) @@ -5475,7 +5475,7 @@ index = 669, label = "C2H3 + C2H2 <=> H + C4H4", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=-0.48, Ea=(6100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=-0.71, Ea=(6700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+16,'cm^3/(mol*s)'), n=-1.25, Ea=(8400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+16,'cm^3/(mol*s)'), n=-1.13, Ea=(11800,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(7.2e+13,'cm^3/(mol*s)'), n=-0.48, Ea=(6100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=-0.71, Ea=(6700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+16,'cm^3/(mol*s)'), n=-1.25, Ea=(8400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+16,'cm^3/(mol*s)'), n=-1.13, Ea=(11800,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> H + C4H4""", ) @@ -5483,7 +5483,7 @@ index = 670, label = "C2H3 + C2H3 <=> C4H6", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0263,0.12,1],'atm'), arrhenius=[Arrhenius(A=(7e+57,'cm^3/(mol*s)'), n=-13.82, Ea=(17629,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+52,'cm^3/(mol*s)'), n=-11.97, Ea=(16056,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12483,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0263,0.12,1],'atm'), arrhenius=[Arrhenius(A=(7e+57,'cm^3/(mol*s)'), n=-13.82, Ea=(17629,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+52,'cm^3/(mol*s)'), n=-11.97, Ea=(16056,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12483,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C4H6""", ) @@ -5491,7 +5491,7 @@ index = 671, label = "CH2 + C3H3 <=> H + C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + C3H3 <=> H + C4H4""", ) @@ -5499,7 +5499,7 @@ index = 672, label = "O + C4H4 <=> HCO + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+09,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+09,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H4 <=> HCO + C3H3""", ) @@ -5507,7 +5507,7 @@ index = 673, label = "OH + C4H4 <=> CH2O + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H4 <=> CH2O + C3H3""", ) @@ -5515,7 +5515,7 @@ index = 674, label = "HCCO + C3H3 <=> CO + C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C3H3 <=> CO + C4H4""", ) @@ -5523,7 +5523,7 @@ index = 675, label = "C2H2 + C2H <=> H + C4H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C2H <=> H + C4H2""", ) @@ -5531,7 +5531,7 @@ index = 676, label = "OH + C4H2 <=> CO + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.58e+19,'cm^3/(mol*s)'), n=-2.44, Ea=(3034,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.58e+19,'cm^3/(mol*s)'), n=-2.44, Ea=(3034,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H2 <=> CO + C3H3""", ) @@ -5539,7 +5539,7 @@ index = 677, label = "H + C6H5 <=> C6H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.79e+13,'cm^3/(mol*s)'), n=0.15, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(584.9,'K'), T2=(6113,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.79e+13,'cm^3/(mol*s)'), n=0.15, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(584.9,'K'), T2=(6113,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is H + C6H5 <=> C6H6""", ) @@ -5547,7 +5547,7 @@ index = 678, label = "FULVENE <=> C6H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.95e+31,'s^-1'), n=-4.97, Ea=(88470,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.95e+31,'s^-1'), n=-4.97, Ea=(88470,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is FULVENE <=> C6H6""", ) @@ -5555,7 +5555,7 @@ index = 679, label = "FULVENE <=> H + C6H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.511e+24,'s^-1'), n=-2.505, Ea=(113330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.511e+24,'s^-1'), n=-2.505, Ea=(113330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is FULVENE <=> H + C6H5""", ) @@ -5563,7 +5563,7 @@ index = 680, label = "H + C6H6 <=> H + FULVENE", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.43e+32,'cm^3/(mol*s)'), n=-4.95, Ea=(51244,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.43e+32,'cm^3/(mol*s)'), n=-4.95, Ea=(51244,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C6H6 <=> H + FULVENE""", ) @@ -5573,7 +5573,7 @@ degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(4.57e+08,'cm^3/(mol*s)'), n=1.88, Ea=(14839,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.57e+08,'cm^3/(mol*s)'), n=1.88, Ea=(14839,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C6H6 => H2 + C6H5""", ) @@ -5583,7 +5583,7 @@ degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(16900,'cm^3/(mol*s)'), n=2.63, Ea=(4559,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(16900,'cm^3/(mol*s)'), n=2.63, Ea=(4559,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + C6H5 => H + C6H6""", ) @@ -5591,7 +5591,7 @@ index = 683, label = "OH + C6H6 <=> H2O + C6H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(2020,'cm^3/(mol*s)'), n=2.858, Ea=(1289.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2020,'cm^3/(mol*s)'), n=2.858, Ea=(1289.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C6H6 <=> H2O + C6H5""", ) @@ -5599,7 +5599,7 @@ index = 684, label = "O2 + C6H6 <=> HO2 + C6H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+07,'cm^3/(mol*s)'), n=1.989, Ea=(53168.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+07,'cm^3/(mol*s)'), n=1.989, Ea=(53168.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C6H6 <=> HO2 + C6H5""", ) @@ -5607,7 +5607,7 @@ index = 685, label = "O + C6H6 <=> OH + C6H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.8e+06,'cm^3/(mol*s)'), n=2.153, Ea=(9205.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.8e+06,'cm^3/(mol*s)'), n=2.153, Ea=(9205.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C6H6 <=> OH + C6H5""", ) @@ -5615,7 +5615,7 @@ index = 686, label = "HO2 + C6H6 <=> H2O2 + C6H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(42,'cm^3/(mol*s)'), n=3.65, Ea=(22217.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(42,'cm^3/(mol*s)'), n=3.65, Ea=(22217.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C6H6 <=> H2O2 + C6H5""", ) @@ -5623,7 +5623,7 @@ index = 687, label = "HCO + C6H6 <=> CH2O + C6H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.493e+13,'cm^3/(mol*s)'), n=0, Ea=(25426.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.493e+13,'cm^3/(mol*s)'), n=0, Ea=(25426.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C6H6 <=> CH2O + C6H5""", ) @@ -5632,7 +5632,7 @@ label = "H + FULVENE => H2 + C6H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.42e+08,'cm^3/(mol*s)'), n=1.77, Ea=(6570,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.42e+08,'cm^3/(mol*s)'), n=1.77, Ea=(6570,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + FULVENE => H2 + C6H5""", ) @@ -5641,7 +5641,7 @@ label = "OH + FULVENE => H2O + C6H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2020,'cm^3/(mol*s)'), n=2.858, Ea=(1289.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2020,'cm^3/(mol*s)'), n=2.858, Ea=(1289.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + FULVENE => H2O + C6H5""", ) @@ -5650,7 +5650,7 @@ label = "O + FULVENE => OH + C6H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.8e+06,'cm^3/(mol*s)'), n=2.153, Ea=(9205.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.8e+06,'cm^3/(mol*s)'), n=2.153, Ea=(9205.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + FULVENE => OH + C6H5""", ) @@ -5659,7 +5659,7 @@ label = "O2 + FULVENE => HO2 + C6H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(9e+07,'cm^3/(mol*s)'), n=1.989, Ea=(53168.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+07,'cm^3/(mol*s)'), n=1.989, Ea=(53168.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + FULVENE => HO2 + C6H5""", ) @@ -5668,7 +5668,7 @@ label = "HO2 + FULVENE => H2O2 + C6H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(42,'cm^3/(mol*s)'), n=3.65, Ea=(22217.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(42,'cm^3/(mol*s)'), n=3.65, Ea=(22217.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + FULVENE => H2O2 + C6H5""", ) @@ -5677,7 +5677,7 @@ label = "HCO + FULVENE => CH2O + C6H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.493e+13,'cm^3/(mol*s)'), n=0, Ea=(25426.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.493e+13,'cm^3/(mol*s)'), n=0, Ea=(25426.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + FULVENE => CH2O + C6H5""", ) @@ -5686,7 +5686,7 @@ label = "CH3 + FULVENE => CH4 + C6H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.614e+12,'cm^3/(mol*s)'), n=0, Ea=(14628.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.614e+12,'cm^3/(mol*s)'), n=0, Ea=(14628.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + FULVENE => CH4 + C6H5""", ) @@ -5694,7 +5694,7 @@ index = 695, label = "HCO + C6H5 <=> CO + C6H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(85500,'cm^3/(mol*s)'), n=2.19, Ea=(38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(85500,'cm^3/(mol*s)'), n=2.19, Ea=(38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C6H5 <=> CO + C6H6""", ) @@ -5703,7 +5703,7 @@ label = "C6H5 => H + C2H2 + C4H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.3e+12,'s^-1'), n=0.62, Ea=(77294,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.3e+12,'s^-1'), n=0.62, Ea=(77294,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 => H + C2H2 + C4H2""", ) @@ -5713,7 +5713,7 @@ degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112353,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112353,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 => H + C4H5""", ) @@ -5722,7 +5722,7 @@ label = "C4H6 <=> H + C4H5", degeneracy = 1.0, duplicate = True, - kinetics = Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123608,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123608,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 <=> H + C4H5""", ) @@ -5730,7 +5730,7 @@ index = 699, label = "HO2 + C4H5 <=> O2 + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C4H5 <=> O2 + C4H6""", ) @@ -5738,7 +5738,7 @@ index = 700, label = "O + C4H6 <=> OH + C4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H6 <=> OH + C4H5""", ) @@ -5746,7 +5746,7 @@ index = 701, label = "OH + C4H6 <=> H2O + C4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H6 <=> H2O + C4H5""", ) @@ -5754,7 +5754,7 @@ index = 702, label = "H2O2 + C4H5 <=> HO2 + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + C4H5 <=> HO2 + C4H6""", ) @@ -5762,7 +5762,7 @@ index = 703, label = "C2H3 + C4H6 <=> C2H4 + C4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C4H6 <=> C2H4 + C4H5""", ) @@ -5770,7 +5770,7 @@ index = 704, label = "C3H3 + C4H6 <=> C3H4-A + C4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C4H6 <=> C3H4-A + C4H5""", ) @@ -5778,7 +5778,7 @@ index = 705, label = "C3H5-A + C4H6 <=> C3H6 + C4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C4H6 <=> C3H6 + C4H5""", ) @@ -5786,7 +5786,7 @@ index = 706, label = "C2H3 + C2H2 <=> C4H5", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(1.1e+31,'cm^3/(mol*s)'), n=-7.14, Ea=(5600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+32,'cm^3/(mol*s)'), n=-7.33, Ea=(6200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+31,'cm^3/(mol*s)'), n=-6.95, Ea=(5600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.1e+37,'cm^3/(mol*s)'), n=-8.09, Ea=(13400,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(1.1e+31,'cm^3/(mol*s)'), n=-7.14, Ea=(5600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+32,'cm^3/(mol*s)'), n=-7.33, Ea=(6200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+31,'cm^3/(mol*s)'), n=-6.95, Ea=(5600,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.1e+37,'cm^3/(mol*s)'), n=-8.09, Ea=(13400,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> C4H5""", ) @@ -5794,7 +5794,7 @@ index = 707, label = "C2H3 + C2H3 <=> H + C4H5", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.0263,0.12,1],'atm'), arrhenius=[Arrhenius(A=(1.1e+24,'cm^3/(mol*s)'), n=-3.28, Ea=(12395,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+24,'cm^3/(mol*s)'), n=-3.38, Ea=(14650,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.0263,0.12,1],'atm'), arrhenius=[Arrhenius(A=(1.1e+24,'cm^3/(mol*s)'), n=-3.28, Ea=(12395,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.6e+24,'cm^3/(mol*s)'), n=-3.38, Ea=(14650,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> H + C4H5""", ) @@ -5803,7 +5803,7 @@ label = "H + C4H4 <=> C4H5", degeneracy = 1.0, duplicate = True, - kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(1.2e+51,'cm^3/(mol*s)'), n=-12.57, Ea=(12300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+50,'cm^3/(mol*s)'), n=-12.34, Ea=(12500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+50,'cm^3/(mol*s)'), n=-11.94, Ea=(13400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+45,'cm^3/(mol*s)'), n=-10.08, Ea=(15800,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(6.1e+53,'cm^3/(mol*s)'), n=-13.19, Ea=(14200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.6e+52,'cm^3/(mol*s)'), n=-12.85, Ea=(14300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+52,'cm^3/(mol*s)'), n=-12.44, Ea=(15500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+48,'cm^3/(mol*s)'), n=-10.58, Ea=(18800,'cal/mol'), T0=(1,'K'))])]), + kinetics = MultiPDepArrhenius(arrhenius=[PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(1.2e+51,'cm^3/(mol*s)'), n=-12.57, Ea=(12300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+50,'cm^3/(mol*s)'), n=-12.34, Ea=(12500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.1e+50,'cm^3/(mol*s)'), n=-11.94, Ea=(13400,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.2e+45,'cm^3/(mol*s)'), n=-10.08, Ea=(15800,'cal/mol'), T0=(1,'K'))]), PDepArrhenius(pressures=([0.0132,0.0263,0.12,1,10],'atm'), arrhenius=[Arrhenius(A=(6.1e+53,'cm^3/(mol*s)'), n=-13.19, Ea=(14200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(9.6e+52,'cm^3/(mol*s)'), n=-12.85, Ea=(14300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+52,'cm^3/(mol*s)'), n=-12.44, Ea=(15500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.5e+48,'cm^3/(mol*s)'), n=-10.58, Ea=(18800,'cal/mol'), T0=(1,'K'))])], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H4 <=> C4H5""", ) @@ -5811,7 +5811,7 @@ index = 709, label = "H + C4H5 <=> H2 + C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H5 <=> H2 + C4H4""", ) @@ -5819,7 +5819,7 @@ index = 710, label = "OH + C4H5 <=> H2O + C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H5 <=> H2O + C4H4""", ) @@ -5827,7 +5827,7 @@ index = 711, label = "HCO + C4H5 <=> CO + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C4H5 <=> CO + C4H6""", ) @@ -5836,7 +5836,7 @@ label = "HO2 + C4H5 => OH + C2H3 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C4H5 => OH + C2H3 + CH2CO""", ) @@ -5844,7 +5844,7 @@ index = 713, label = "O2 + C4H5 <=> HCO + C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H5 <=> HCO + C2H3CHO""", ) @@ -5853,7 +5853,7 @@ label = "O2 + C4H5 => H + CO + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5.19e+15,'cm^3/(mol*s)'), n=-1.26, Ea=(3312.62,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.19e+15,'cm^3/(mol*s)'), n=-1.26, Ea=(3312.62,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H5 => H + CO + C2H3CHO""", ) @@ -5861,7 +5861,7 @@ index = 715, label = "C2H2 + C4H5 <=> H + FULVENE", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.74e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(12384,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.74e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(12384,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C4H5 <=> H + FULVENE""", ) @@ -5869,7 +5869,7 @@ index = 716, label = "C2H2 + C4H5 <=> H + C6H6", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.37e+16,'cm^3/(mol*s)'), n=-1, Ea=(8896,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.94e+16,'cm^3/(mol*s)'), n=-1.09, Ea=(9259,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.37e+16,'cm^3/(mol*s)'), n=-1, Ea=(8898,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.385e+16,'cm^3/(mol*s)'), n=-1, Ea=(8900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.69e+16,'cm^3/(mol*s)'), n=-1.03, Ea=(8967,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+16,'cm^3/(mol*s)'), n=-1.01, Ea=(9480,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,0.025,0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(1.37e+16,'cm^3/(mol*s)'), n=-1, Ea=(8896,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.94e+16,'cm^3/(mol*s)'), n=-1.09, Ea=(9259,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.37e+16,'cm^3/(mol*s)'), n=-1, Ea=(8898,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.385e+16,'cm^3/(mol*s)'), n=-1, Ea=(8900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.69e+16,'cm^3/(mol*s)'), n=-1.03, Ea=(8967,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.65e+16,'cm^3/(mol*s)'), n=-1.01, Ea=(9480,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C4H5 <=> H + C6H6""", ) @@ -5877,7 +5877,7 @@ index = 717, label = "C2H2 + C4H4 <=> C6H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.47e+11,'cm^3/(mol*s)'), n=0, Ea=(30010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.47e+11,'cm^3/(mol*s)'), n=0, Ea=(30010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C4H4 <=> C6H6""", ) @@ -5885,7 +5885,7 @@ index = 718, label = "O + C4H6 <=> CH2O + C3H4-A", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(7.78e+10,'cm^3/(mol*s)'), n=0.809, Ea=(1860,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.26e+10,'cm^3/(mol*s)'), n=0.819, Ea=(1830,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.24e+11,'cm^3/(mol*s)'), n=0.679, Ea=(2150,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(7.78e+10,'cm^3/(mol*s)'), n=0.809, Ea=(1860,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.26e+10,'cm^3/(mol*s)'), n=0.819, Ea=(1830,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.24e+11,'cm^3/(mol*s)'), n=0.679, Ea=(2150,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H6 <=> CH2O + C3H4-A""", ) @@ -5893,7 +5893,7 @@ index = 719, label = "O + C4H6 <=> C2H3 + CH2CHO", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(2.29e+11,'cm^3/(mol*s)'), n=0.57, Ea=(1190,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.62e+09,'cm^3/(mol*s)'), n=1.25, Ea=(539,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.46e+11,'cm^3/(mol*s)'), n=0.562, Ea=(1220,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10],'atm'), arrhenius=[Arrhenius(A=(2.29e+11,'cm^3/(mol*s)'), n=0.57, Ea=(1190,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.62e+09,'cm^3/(mol*s)'), n=1.25, Ea=(539,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.46e+11,'cm^3/(mol*s)'), n=0.562, Ea=(1220,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H6 <=> C2H3 + CH2CHO""", ) @@ -5901,7 +5901,7 @@ index = 720, label = "C2H3 + C4H5 <=> H2 + C6H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3611,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3611,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C4H5 <=> H2 + C6H6""", ) @@ -5909,7 +5909,7 @@ index = 721, label = "C2H + C4H5 <=> C3H3 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + C4H5 <=> C3H3 + C3H3""", ) @@ -5917,7 +5917,7 @@ index = 722, label = "H + C4H3 <=> C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H3 <=> C4H4""", ) @@ -5925,7 +5925,7 @@ index = 723, label = "H + C4H4 <=> H2 + C4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H4 <=> H2 + C4H3""", ) @@ -5933,7 +5933,7 @@ index = 724, label = "OH + C4H4 <=> H2O + C4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H4 <=> H2O + C4H3""", ) @@ -5941,7 +5941,7 @@ index = 725, label = "CH3 + C4H4 <=> CH4 + C4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C4H4 <=> CH4 + C4H3""", ) @@ -5949,7 +5949,7 @@ index = 726, label = "C2H2 + C2H <=> C4H3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13390,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13390,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H2 + C2H <=> C4H3""", ) @@ -5957,7 +5957,7 @@ index = 727, label = "H + C4H2 <=> C4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H2 <=> C4H3""", ) @@ -5965,7 +5965,7 @@ index = 728, label = "H + C4H3 <=> H2 + C4H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H3 <=> H2 + C4H2""", ) @@ -5973,7 +5973,7 @@ index = 729, label = "OH + C4H3 <=> H2O + C4H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H3 <=> H2O + C4H2""", ) @@ -5981,7 +5981,7 @@ index = 730, label = "C2H3 + C4H3 <=> C3H3 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C4H3 <=> C3H3 + C3H3""", ) @@ -5989,7 +5989,7 @@ index = 731, label = "CH + C3H3 <=> H + C4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + C3H3 <=> H + C4H3""", ) @@ -5997,7 +5997,7 @@ index = 732, label = "O2 + C4H3 <=> CH2CO + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H3 <=> CH2CO + HCCO""", ) @@ -6005,7 +6005,7 @@ index = 733, label = "CH2 + C4H3 <=> C2H + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + C4H3 <=> C2H + C3H4-A""", ) @@ -6013,7 +6013,7 @@ index = 734, label = "CH3CHO <=> H2 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(80500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(80500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO <=> H2 + CH2CO""", ) @@ -6022,7 +6022,7 @@ label = "O2 + C3H4-A => CH2O + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H4-A => CH2O + CH2CO""", ) @@ -6031,7 +6031,7 @@ label = "O + C2H2 => CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H2 => CH2CO""", ) @@ -6040,7 +6040,7 @@ label = "O + CH2CO => HCO + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2CO => HCO + HCO""", ) @@ -6049,7 +6049,7 @@ label = "O + CH2CO => CO + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2CO => CO + CH2O""", ) @@ -6058,7 +6058,7 @@ label = "OH + CH2CO => CO2 + CH3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH2CO => CO2 + CH3""", ) @@ -6067,7 +6067,7 @@ label = "O2 + CH2CO => CO2 + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH2CO => CO2 + CH2O""", ) @@ -6076,7 +6076,7 @@ label = "O2 + CH2CO => OH + CO + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH2CO => OH + CO + HCO""", ) @@ -6084,7 +6084,7 @@ index = 742, label = "O + C4H3 <=> C2H + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H3 <=> C2H + CH2CO""", ) @@ -6093,7 +6093,7 @@ label = "O2 + C4H5 => OH + C2H2 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H5 => OH + C2H2 + CH2CO""", ) @@ -6102,7 +6102,7 @@ label = "OH + C4H5 => C2H4 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H5 => C2H4 + CH2CO""", ) @@ -6111,7 +6111,7 @@ label = "OH + CH3CO => H2O + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3CO => H2O + CH2CO""", ) @@ -6120,7 +6120,7 @@ label = "OH + CH2CHO => H2O + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH2CHO => H2O + CH2CO""", ) @@ -6129,7 +6129,7 @@ label = "HO2 + CH2CO => OH + CO + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH2CO => OH + CO + CH2O""", ) @@ -6138,7 +6138,7 @@ label = "O2 + CH2CHO => HO2 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH2CHO => HO2 + CH2CO""", ) @@ -6146,7 +6146,7 @@ index = 749, label = "CH2CO + CH2CO <=> CH3CO + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(60500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(60500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + CH2CO <=> CH3CO + HCCO""", ) @@ -6154,7 +6154,7 @@ index = 750, label = "CH2CO + CH2CO <=> CO2 + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+09,'cm^3/(mol*s)'), n=0, Ea=(27700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+09,'cm^3/(mol*s)'), n=0, Ea=(27700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + CH2CO <=> CO2 + C3H4-A""", ) @@ -6163,7 +6163,7 @@ label = "CH2CO + CH2CO => CO + CO + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.5e+10,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+10,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + CH2CO => CO + CO + C2H4""", ) @@ -6172,7 +6172,7 @@ label = "CH2CO => H + HCCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+14,'s^-1'), n=0, Ea=(102400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+14,'s^-1'), n=0, Ea=(102400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO => H + HCCO""", ) @@ -6180,7 +6180,7 @@ index = 753, label = "CH2 + CH2CO <=> CO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5000,'cm^3/(mol*s)'), n=2.8, Ea=(6210,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5000,'cm^3/(mol*s)'), n=2.8, Ea=(6210,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + CH2CO <=> CO + C2H4""", ) @@ -6188,7 +6188,7 @@ index = 754, label = "CH2 + CH2CO <=> CH3 + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + CH2CO <=> CH3 + HCCO""", ) @@ -6196,7 +6196,7 @@ index = 755, label = "CH3 + CH2CO <=> OH + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(32300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(32300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2CO <=> OH + C3H4-A""", ) @@ -6204,7 +6204,7 @@ index = 756, label = "CH3 + CH2CO <=> OH + C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(39000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(39000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2CO <=> OH + C3H4-P""", ) @@ -6212,7 +6212,7 @@ index = 757, label = "OH + HCCO <=> H + CO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + HCCO <=> H + CO + HCO""", ) @@ -6220,7 +6220,7 @@ index = 758, label = "O2 + HCCO <=> CO2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+11,'cm^3/(mol*s)'), n=0, Ea=(-854,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+11,'cm^3/(mol*s)'), n=0, Ea=(-854,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + HCCO <=> CO2 + HCO""", ) @@ -6228,7 +6228,7 @@ index = 759, label = "CH2 + HCCO <=> CO + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + HCCO <=> CO + C2H3""", ) @@ -6237,7 +6237,7 @@ label = "HCCO + HCCO => CO + CO + C2H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + HCCO => CO + CO + C2H2""", ) @@ -6245,7 +6245,7 @@ index = 761, label = "C2H3 + HCCO <=> CO + C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + HCCO <=> CO + C3H4-P""", ) @@ -6253,7 +6253,7 @@ index = 762, label = "HCCO + C3H5-A <=> CO + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C3H5-A <=> CO + C4H6""", ) @@ -6261,7 +6261,7 @@ index = 763, label = "O2 + C2H2 <=> OH + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.5, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.5, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H2 <=> OH + HCCO""", ) @@ -6269,7 +6269,7 @@ index = 764, label = "OH + C4H2 <=> C2H2 + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H2 <=> C2H2 + HCCO""", ) @@ -6277,7 +6277,7 @@ index = 765, label = "O2 + C2H <=> O + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H <=> O + HCCO""", ) @@ -6285,7 +6285,7 @@ index = 766, label = "O2 + C3H2 <=> HCO + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H2 <=> HCO + HCCO""", ) @@ -6293,7 +6293,7 @@ index = 767, label = "OH + C3H3 <=> C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H3 <=> C2H3CHO""", ) @@ -6302,7 +6302,7 @@ label = "OH + C3H4-P => H + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H4-P => H + C2H3CHO""", ) @@ -6311,7 +6311,7 @@ label = "OH + C2H3CHO => HCO + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H3CHO => HCO + CH3CHO""", ) @@ -6320,7 +6320,7 @@ label = "OH + C2H3CHO => H + CO2 + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H3CHO => H + CO2 + C2H4""", ) @@ -6329,7 +6329,7 @@ label = "HO2 + C2H3CHO => OH + CH2O + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H3CHO => OH + CH2O + CH2CO""", ) @@ -6338,7 +6338,7 @@ label = "HCO + C3H6 => CH3 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C3H6 => CH3 + C2H3CHO""", ) @@ -6347,7 +6347,7 @@ label = "O2 + C4H6 => CH2O + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(39000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(39000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H6 => CH2O + C2H3CHO""", ) @@ -6356,7 +6356,7 @@ label = "O2 + C5H6 => CH2CO + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(39000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(39000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C5H6 => CH2CO + C2H3CHO""", ) @@ -6365,7 +6365,7 @@ label = "H + C2H3CHO => HCO + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H3CHO => HCO + C2H4""", ) @@ -6374,7 +6374,7 @@ label = "C3H6O => CH3 + CH2CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+16,'s^-1'), n=0, Ea=(73000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+16,'s^-1'), n=0, Ea=(73000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6O => CH3 + CH2CHO""", ) @@ -6383,7 +6383,7 @@ label = "C3H6O => CH2O + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(64000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(64000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6O => CH2O + C2H4""", ) @@ -6392,7 +6392,7 @@ label = "O + C3H6 => C3H6O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H6 => C3H6O""", ) @@ -6400,7 +6400,7 @@ index = 779, label = "O + OH <=> HO2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + OH <=> HO2""", ) @@ -6408,7 +6408,7 @@ index = 780, label = "O2 + C2H <=> CO2 + CH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+15,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+15,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H <=> CO2 + CH""", ) @@ -6416,7 +6416,7 @@ index = 781, label = "OH + CH <=> H2O + C", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH <=> H2O + C""", ) @@ -6425,7 +6425,7 @@ label = "O2 + C2H5 => CH3O + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H5 => CH3O + CH2O""", ) @@ -6434,7 +6434,7 @@ label = "O2 + C2H5 => O + CH3 + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H5 => O + CH3 + CH2O""", ) @@ -6443,7 +6443,7 @@ label = "HO2 + C2H5 => OH + CH3 + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H5 => OH + CH3 + CH2O""", ) @@ -6452,7 +6452,7 @@ label = "O + C2H4 => CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H4 => CH3CHO""", ) @@ -6460,7 +6460,7 @@ index = 786, label = "C2H5OH <=> H + SC2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH <=> H + SC2H4OH""", ) @@ -6469,7 +6469,7 @@ label = "O2 + PC2H4OH => OH + CH2O + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + PC2H4OH => OH + CH2O + CH2O""", ) @@ -6477,7 +6477,7 @@ index = 788, label = "H + CH3COCH3 <=> CH3 + CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3COCH3 <=> CH3 + CH3CHO""", ) @@ -6485,7 +6485,7 @@ index = 789, label = "CH3COCH2 <=> CH3 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH2 <=> CH3 + CH2CO""", ) @@ -6494,7 +6494,7 @@ label = "O2 + CH3COCH2 => OH + CH2O + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3COCH2 => OH + CH2O + CH2CO""", ) @@ -6503,7 +6503,7 @@ label = "HO2 + CH3COCH2 => OH + CH2O + CH3CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3COCH2 => OH + CH2O + CH3CO""", ) @@ -6511,7 +6511,7 @@ index = 792, label = "CH2OHCHO <=> CH2OH + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(82000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(82000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO <=> CH2OH + HCO""", ) @@ -6519,7 +6519,7 @@ index = 793, label = "CH2OHCHO <=> CH2O + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(60000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(60000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO <=> CH2O + CH2O""", ) @@ -6527,7 +6527,7 @@ index = 794, label = "CH2OHCHO <=> H2O + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO <=> H2O + CH2CO""", ) @@ -6536,7 +6536,7 @@ label = "OH + C2H3CHO => CH3 + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H3CHO => CH3 + CHOCHO""", ) @@ -6544,7 +6544,7 @@ index = 796, label = "CHOCHO <=> HCO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+16,'s^-1'), n=0, Ea=(71000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+16,'s^-1'), n=0, Ea=(71000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOCHO <=> HCO + HCO""", ) @@ -6552,7 +6552,7 @@ index = 797, label = "CH3OCHO <=> CO + CH3OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(60000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(60000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO <=> CO + CH3OH""", ) @@ -6560,7 +6560,7 @@ index = 798, label = "CH3OCHO <=> CO2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+12,'s^-1'), n=0, Ea=(59800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+12,'s^-1'), n=0, Ea=(59800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO <=> CO2 + CH4""", ) @@ -6568,7 +6568,7 @@ index = 799, label = "CH3OCHO <=> CH2O + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(61000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(61000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO <=> CH2O + CH2O""", ) @@ -6577,7 +6577,7 @@ label = "CH3OCHO => H + CO2 + CH3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.17e+24,'s^-1'), n=-2.4, Ea=(97600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.17e+24,'s^-1'), n=-2.4, Ea=(97600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO => H + CO2 + CH3""", ) @@ -6585,7 +6585,7 @@ index = 801, label = "H + CH3OCO <=> CH3OCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3OCO <=> CH3OCHO""", ) @@ -6593,7 +6593,7 @@ index = 802, label = "CH3O + HCO <=> CH3OCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + HCO <=> CH3OCHO""", ) @@ -6602,7 +6602,7 @@ label = "H + CH3OCHO => H2 + CH2O + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(10500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(10500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3OCHO => H2 + CH2O + HCO""", ) @@ -6611,7 +6611,7 @@ label = "H + CH3OCHO => H2 + CH3OCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3OCHO => H2 + CH3OCO""", ) @@ -6619,7 +6619,7 @@ index = 805, label = "CH3OCO <=> CO2 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.55e+12,'s^-1'), n=0.514, Ea=(15200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.55e+12,'s^-1'), n=0.514, Ea=(15200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCO <=> CO2 + CH3""", ) @@ -6627,7 +6627,7 @@ index = 806, label = "CH3OCO <=> CO + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.37e+12,'s^-1'), n=0.479, Ea=(23800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.37e+12,'s^-1'), n=0.479, Ea=(23800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCO <=> CO + CH3O""", ) @@ -6635,7 +6635,7 @@ index = 807, label = "H + CH3O2 <=> CH3O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3O2 <=> CH3O2H""", ) @@ -6643,7 +6643,7 @@ index = 808, label = "CH3O2 <=> OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'s^-1'), n=0, Ea=(47000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'s^-1'), n=0, Ea=(47000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 <=> OH + CH2O""", ) @@ -6652,7 +6652,7 @@ label = "OH + CH3O2 => HO2 + CH3O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3O2 => HO2 + CH3O""", ) @@ -6661,7 +6661,7 @@ label = "HO2 + CH3O2 => O2 + H2O + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3O2 => O2 + H2O + CH2O""", ) @@ -6670,7 +6670,7 @@ label = "CH3O2 + CH3O => CH3O2H + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH3O => CH3O2H + CH2O""", ) @@ -6679,7 +6679,7 @@ label = "CH3O2 + C3H5-A => O2 + C4H8-1", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C3H5-A => O2 + C4H8-1""", ) @@ -6688,7 +6688,7 @@ label = "CH3O2 + C3H5-A => CH3O + CH2O + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C3H5-A => CH3O + CH2O + C2H3""", ) @@ -6697,12243 +6697,12180 @@ label = "CH3O2H + CH3O => OH + CH3OH + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2H + CH3O => OH + CH3OH + CH2O""", ) -# entry( -# index = 815, -# label = "CH3O2 + CH2O => H2 + OH + CO + CH2O", -# degeneracy = 1.0, -# reversible = False, -# kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is CH3O2 + CH2O => H2 + OH + CO + CH2O""", -# ) - entry( - index = 816, + index = 815, label = "CO + CH3O2 => CO2 + CH3O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + CH3O2 => CO2 + CH3O""", ) entry( - index = 817, + index = 816, label = "HO2 + C2H5 <=> C2H5O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H5 <=> C2H5O2H""", ) entry( - index = 818, + index = 817, label = "O2 + C2H4O2H <=> O2C2H4O2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H4O2H <=> O2C2H4O2H""", ) entry( - index = 819, + index = 818, label = "O2C2H4O2H => OH + HO2CH2CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(28500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(28500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2C2H4O2H => OH + HO2CH2CHO""", ) entry( - index = 820, + index = 819, label = "HO2CH2CHO => OH + CH2O + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+15,'s^-1'), n=0, Ea=(42500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+15,'s^-1'), n=0, Ea=(42500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2CH2CHO => OH + CH2O + HCO""", ) -# entry( -# index = 821, -# label = "CH3 + C2H5O2 => CH3 + CH3O + CH2O", -# degeneracy = 1.0, -# reversible = False, -# kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(-1200,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is CH3 + C2H5O2 => CH3 + CH3O + CH2O""", -# ) - -# entry( -# index = 822, -# label = "CH3O2 + C2H5O2 => O2 + CH3 + CH3O + CH2O", -# degeneracy = 1.0, -# reversible = False, -# kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is CH3O2 + C2H5O2 => O2 + CH3 + CH3O + CH2O""", -# ) - -# entry( -# index = 823, -# label = "C2H5O2 + C2H5O2 => O2 + CH3 + CH3 + CH2O + CH2O", -# degeneracy = 1.0, -# reversible = False, -# kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is C2H5O2 + C2H5O2 => O2 + CH3 + CH3 + CH2O + CH2O""", -# ) - entry( - index = 824, + index = 820, label = "CO + C2H5O2 => CO2 + CH3 + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + C2H5O2 => CO2 + CH3 + CH2O""", ) entry( - index = 825, + index = 821, label = "CH3 + CH2O <=> H + CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2O <=> H + CH3CHO""", ) entry( - index = 826, + index = 822, label = "CH2 + HCO <=> CO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + HCO <=> CO + CH3""", ) entry( - index = 827, + index = 823, label = "O + CH2 <=> H2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2 <=> H2 + CO""", ) entry( - index = 828, + index = 824, label = "OH + CH2 <=> H + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH2 <=> H + CH2O""", ) entry( - index = 829, + index = 825, label = "CO2 + CH2 <=> CO + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+11,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+11,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO2 + CH2 <=> CO + CH2O""", ) entry( - index = 830, + index = 826, label = "O + CH2(S) <=> H + H + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2(S) <=> H + H + CO""", ) entry( - index = 831, + index = 827, label = "OH + C3H2 <=> HCO + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H2 <=> HCO + C2H2""", ) entry( - index = 832, + index = 828, label = "CH3 + CH <=> H + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH <=> H + C2H3""", ) entry( - index = 833, + index = 829, label = "CH3 + C <=> H + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C <=> H + C2H2""", ) entry( - index = 834, + index = 830, label = "CH4 + CH2(S) <=> CH3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CH2(S) <=> CH3 + CH3""", ) entry( - index = 835, + index = 831, label = "C2H2 + C2H2 <=> C2H3 + C2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(92000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(92000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C2H2 <=> C2H3 + C2H""", ) entry( - index = 836, + index = 832, label = "C2H6 + C2H2 <=> C2H5 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(60000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(60000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + C2H2 <=> C2H5 + C2H3""", ) entry( - index = 837, + index = 833, label = "CH3 + CH3 => H2 + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(32000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(32000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3 => H2 + C2H4""", ) entry( - index = 838, + index = 834, label = "CH2 + CH2 => H + H + C2H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + CH2 => H + H + C2H2""", ) entry( - index = 839, + index = 835, label = "CH2 + CH <=> H + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + CH <=> H + C2H2""", ) entry( - index = 840, + index = 836, label = "CH2 + C <=> H + C2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + C <=> H + C2H""", ) entry( - index = 841, + index = 837, label = "CH + C2H2 <=> H + C3H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + C2H2 <=> H + C3H2""", ) entry( - index = 842, + index = 838, label = "C2H3 + C3H6 => CH3 + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C3H6 => CH3 + C4H6""", ) entry( - index = 843, + index = 839, label = "C2H5 + IC3H7 => C2H4 + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + IC3H7 => C2H4 + C3H8""", ) entry( - index = 844, + index = 840, label = "CH3 + IC3H7 => CH4 + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + IC3H7 => CH4 + C3H6""", ) entry( - index = 845, + index = 841, label = "C2H5 + C4H71-3 => C2H6 + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C4H71-3 => C2H6 + C4H6""", ) entry( - index = 846, + index = 842, label = "C2H2 + C3H4-A <=> C2H + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(73000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(73000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C3H4-A <=> C2H + C3H5-A""", ) entry( - index = 847, + index = 843, label = "C2H2 + C3H6 <=> C2H3 + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(46800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(46800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C3H6 <=> C2H3 + C3H5-A""", ) entry( - index = 848, + index = 844, label = "C2H3 + IC4H7 => C2H2 + IC4H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + IC4H7 => C2H2 + IC4H8""", ) entry( - index = 849, + index = 845, label = "C3H3 + C3H3 => C2H2 + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C2H2 + C4H4""", ) entry( - index = 850, + index = 846, label = "C4H71-3 + C4H71-3 <=> C4H8-2 + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 + C4H71-3 <=> C4H8-2 + C4H6""", ) entry( - index = 851, + index = 847, label = "IC4H7 + C4H71-3 <=> IC4H8 + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7 + C4H71-3 <=> IC4H8 + C4H6""", ) entry( - index = 852, + index = 848, label = "C2H3 + C4H71-3 <=> C2H4 + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C4H71-3 <=> C2H4 + C4H6""", ) entry( - index = 853, + index = 849, label = "C4H5 <=> C2H4 + C2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(60000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(60000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 <=> C2H4 + C2H""", ) entry( - index = 854, + index = 850, label = "CH3 + C3H3 <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H3 <=> C4H6""", ) entry( - index = 855, + index = 851, label = "C3H3 <=> H + C3H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(97000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(97000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 <=> H + C3H2""", ) entry( - index = 856, + index = 852, label = "IC3H7 <=> NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(42000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(42000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 <=> NC3H7""", ) entry( - index = 857, + index = 853, label = "CH3 + C4H6 => C2H4 + C3H5-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C4H6 => C2H4 + C3H5-A""", ) entry( - index = 858, + index = 854, label = "C2H5 + C2H2 => C4H71-4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H2 => C4H71-4""", ) entry( - index = 859, + index = 855, label = "C2H5 + C3H6 <=> C2H4 + NC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C3H6 <=> C2H4 + NC3H7""", ) entry( - index = 860, + index = 856, label = "C2H5 + C3H6 <=> CH3 + C4H8-1", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C3H6 <=> CH3 + C4H8-1""", ) entry( - index = 861, + index = 857, label = "C2H5 + C4H6 => C2H4 + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C4H6 => C2H4 + C4H71-3""", ) entry( - index = 862, + index = 858, label = "C2H4 + IC3H7 <=> C2H5 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + IC3H7 <=> C2H5 + C3H6""", ) entry( - index = 863, + index = 859, label = "IC3H7 + C3H6 <=> NC3H7 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C3H6 <=> NC3H7 + C3H6""", ) entry( - index = 864, + index = 860, label = "C2H4 + C3H5-S => CH3 + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C3H5-S => CH3 + C4H6""", ) entry( - index = 865, + index = 861, label = "C3H6 + C4H71-4 => NC3H7 + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C4H71-4 => NC3H7 + C4H6""", ) entry( - index = 866, + index = 862, label = "C4H6 + C4H6 <=> C4H71-3 + C4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(64000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(64000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C4H6 <=> C4H71-3 + C4H5""", ) entry( - index = 867, + index = 863, label = "C3H6 + C3H6 <=> NC3H7 + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(68000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(68000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H6 <=> NC3H7 + C3H5-A""", ) entry( - index = 868, + index = 864, label = "C3H6 + C3H6 <=> IC3H7 + C3H5-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(68000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(68000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H6 <=> IC3H7 + C3H5-A""", ) entry( - index = 869, + index = 865, label = "C2H6 <=> H2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(78500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(78500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 <=> H2 + C2H4""", ) entry( - index = 870, + index = 866, label = "C3H6 <=> H2 + C3H4-A", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 <=> H2 + C3H4-A""", ) entry( - index = 871, + index = 867, label = "C3H6 <=> H2 + C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 <=> H2 + C3H4-P""", ) entry( - index = 872, + index = 868, label = "C3H8 <=> H2 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 <=> H2 + C3H6""", ) entry( - index = 873, + index = 869, label = "C4H4 <=> H2 + C4H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'s^-1'), n=0, Ea=(66000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'s^-1'), n=0, Ea=(66000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 <=> H2 + C4H2""", ) entry( - index = 874, + index = 870, label = "C2H4 + C2H2 <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C2H2 <=> C4H6""", ) entry( - index = 875, + index = 871, label = "C2H4 + C2H4 <=> C4H8-1", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+10,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+10,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C2H4 <=> C4H8-1""", ) entry( - index = 876, + index = 872, label = "C2H2 + C2H2 <=> C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C2H2 <=> C4H4""", ) entry( - index = 877, + index = 873, label = "C2H2 + C2H2 <=> H2 + C4H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+16,'cm^3/(mol*s)'), n=0, Ea=(68200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+16,'cm^3/(mol*s)'), n=0, Ea=(68200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C2H2 <=> H2 + C4H2""", ) entry( - index = 878, + index = 874, label = "C3H6 + C3H6 <=> C2H4 + C4H8-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(46000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(46000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H6 <=> C2H4 + C4H8-2""", ) entry( - index = 879, + index = 875, label = "C3H2 + C3H2 <=> C2H2 + C4H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H2 + C3H2 <=> C2H2 + C4H2""", ) entry( - index = 880, + index = 876, label = "C2H4 + C4H2 => C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C4H2 => C6H6""", ) entry( - index = 881, + index = 877, label = "H + C3H3 <=> C3H4-A", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.39e+36,'cm^3/(mol*s)'), n=-7.41, Ea=(6337,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.16e+29,'cm^3/(mol*s)'), n=-5, Ea=(4711,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.71e+23,'cm^3/(mol*s)'), n=-3.2, Ea=(3255,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0.206, Ea=(-173,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.39e+36,'cm^3/(mol*s)'), n=-7.41, Ea=(6337,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.16e+29,'cm^3/(mol*s)'), n=-5, Ea=(4711,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.71e+23,'cm^3/(mol*s)'), n=-3.2, Ea=(3255,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0.206, Ea=(-173,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H3 <=> C3H4-A""", ) entry( - index = 882, + index = 878, label = "H + C3H3 <=> C3H4-P", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.63e+36,'cm^3/(mol*s)'), n=-7.36, Ea=(6039,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.94e+29,'cm^3/(mol*s)'), n=-5.06, Ea=(4861,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.07e+24,'cm^3/(mol*s)'), n=-3.15, Ea=(3261,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+13,'cm^3/(mol*s)'), n=0.102, Ea=(-31.2,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.04,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.63e+36,'cm^3/(mol*s)'), n=-7.36, Ea=(6039,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.94e+29,'cm^3/(mol*s)'), n=-5.06, Ea=(4861,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.07e+24,'cm^3/(mol*s)'), n=-3.15, Ea=(3261,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.4e+13,'cm^3/(mol*s)'), n=0.102, Ea=(-31.2,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H3 <=> C3H4-P""", ) entry( - index = 883, + index = 879, label = "H + C4H5 <=> C2H4 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H5 <=> C2H4 + C2H2""", ) entry( - index = 884, + index = 880, label = "C2H3 + C2H <=> C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H <=> C4H4""", ) entry( - index = 885, + index = 881, label = "C2H2 + C4H4 <=> C2H + C4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(95000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(95000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C4H4 <=> C2H + C4H5""", ) entry( - index = 886, + index = 882, label = "C2H2 + C4H4 <=> C2H3 + C4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(73000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(73000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C4H4 <=> C2H3 + C4H3""", ) entry( - index = 887, + index = 883, label = "C4H4 + C4H4 <=> C4H5 + C4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+16,'cm^3/(mol*s)'), n=0, Ea=(81500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+16,'cm^3/(mol*s)'), n=0, Ea=(81500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + C4H4 <=> C4H5 + C4H3""", ) entry( - index = 888, + index = 884, label = "CH2(S) + C3H3 <=> H + C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2(S) + C3H3 <=> H + C4H4""", ) entry( - index = 889, + index = 885, label = "CH3 + C3H2 <=> H + C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H2 <=> H + C4H4""", ) entry( - index = 890, + index = 886, label = "C3H3 + C4H71-3 => C3H6 + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C4H71-3 => C3H6 + C4H4""", ) entry( - index = 891, + index = 887, label = "C3H3 + IC4H7 => C3H6 + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + IC4H7 => C3H6 + C4H4""", ) entry( - index = 892, + index = 888, label = "C2H2 + C2H2 <=> H + C4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+16,'cm^3/(mol*s)'), n=0, Ea=(81500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+16,'cm^3/(mol*s)'), n=0, Ea=(81500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C2H2 <=> H + C4H3""", ) entry( - index = 893, + index = 889, label = "CH + C3H2 <=> H + C4H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + C3H2 <=> H + C4H2""", ) entry( - index = 894, + index = 890, label = "CH + C3H3 <=> H + H + C4H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + C3H3 <=> H + H + C4H2""", ) entry( - index = 895, + index = 891, label = "C2H2 + C4H2 <=> C2H + C4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(97000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(97000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C4H2 <=> C2H + C4H3""", ) entry( - index = 896, + index = 892, label = "C2H + C3H4-P => CH3 + C4H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + C3H4-P => CH3 + C4H2""", ) entry( - index = 897, + index = 893, label = "C3H4-A + C3H4-A => C2H4 + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(29000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(29000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + C3H4-A => C2H4 + C4H4""", ) entry( - index = 898, + index = 894, label = "C3H4-P + C3H4-P => C2H4 + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(29000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(29000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C3H4-P => C2H4 + C4H4""", ) entry( - index = 899, + index = 895, label = "C4H4 + C4H4 => C2H2 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + C4H4 => C2H2 + C6H6""", ) entry( - index = 900, + index = 896, label = "CH2 + C4H3 <=> C2H + C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + C4H3 <=> C2H + C3H4-P""", ) entry( - index = 901, + index = 897, label = "O + C4H2 <=> CO + C3H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(1660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(1660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H2 <=> CO + C3H2""", ) entry( - index = 902, + index = 898, label = "OH + C4H2 => HCO + C3H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H2 => HCO + C3H2""", ) entry( - index = 903, + index = 899, label = "OH + C4H4 => CO + C3H5-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H4 => CO + C3H5-A""", ) entry( - index = 904, + index = 900, label = "H + CH3CO <=> CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3CO <=> CH3CHO""", ) entry( - index = 905, + index = 901, label = "O2 + C3H4-P => HCO + CH3CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H4-P => HCO + CH3CO""", ) entry( - index = 906, + index = 902, label = "O2 + CH3CHO <=> HO2 + CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(49000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(49000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3CHO <=> HO2 + CH2CHO""", ) entry( - index = 907, + index = 903, label = "H + CH3CHO <=> H2 + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=2, Ea=(3600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=2, Ea=(3600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3CHO <=> H2 + CH3CO""", ) entry( - index = 908, + index = 904, label = "C2H5CHO <=> HCO + C2H5", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.3e+26,'s^-1'), n=-3, Ea=(86405.9,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.87e+84,'cm^3/(mol*s)'), n=-18.6, Ea=(101060,'cal/mol'), T0=(1,'K')), alpha=0.002491, T3=(376.8,'K'), T1=(6.089,'K'), T2=(4632,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.3e+26,'s^-1'), n=-3, Ea=(86405.9,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.87e+84,'cm^3/(mol*s)'), n=-18.6, Ea=(101060,'cal/mol'), T0=(1,'K')), alpha=0.002491, T3=(376.8,'K'), T1=(6.089,'K'), T2=(4632,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is C2H5CHO <=> HCO + C2H5""", ) entry( - index = 909, + index = 905, label = "C2H5CHO <=> CH3 + CH2CHO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.16e+25,'s^-1'), n=-2.8, Ea=(85718.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.26e+87,'cm^3/(mol*s)'), n=-19.4, Ea=(101280,'cal/mol'), T0=(1,'K')), alpha=0.002491, T3=(372.5,'K'), T1=(6.089,'K'), T2=(5252,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.16e+25,'s^-1'), n=-2.8, Ea=(85718.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.26e+87,'cm^3/(mol*s)'), n=-19.4, Ea=(101280,'cal/mol'), T0=(1,'K')), alpha=0.002491, T3=(372.5,'K'), T1=(6.089,'K'), T2=(5252,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is C2H5CHO <=> CH3 + CH2CHO""", ) entry( - index = 910, + index = 906, label = "C2H5CHO => H + CO + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(9.4e+16,'s^-1'), n=-0.43, Ea=(89167,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.4e+16,'s^-1'), n=-0.43, Ea=(89167,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO => H + CO + C2H5""", ) entry( - index = 911, + index = 907, label = "C2H5CHO <=> CO + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(75000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(75000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO <=> CO + C2H6""", ) entry( - index = 912, + index = 908, label = "OH + C2H5CHO => H2O + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(1700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(1700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H5CHO => H2O + RALD3""", ) entry( - index = 913, + index = 909, label = "HO2 + C2H5CHO => H2O2 + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(15860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(15860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H5CHO => H2O2 + RALD3""", ) entry( - index = 914, + index = 910, label = "O2 + RALD3 => HO2 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + RALD3 => HO2 + C2H3CHO""", ) entry( - index = 915, + index = 911, label = "C2H5O + C2H5CHO => CO + C2H5 + C2H5OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.026e+11,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.026e+11,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O + C2H5CHO => CO + C2H5 + C2H5OH""", ) entry( - index = 916, + index = 912, label = "H + C2H5CHO => H2 + CO + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(6360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(6360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H5CHO => H2 + CO + C2H5""", ) entry( - index = 917, + index = 913, label = "OH + C2H5CHO => H2O + CO + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(630,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H5CHO => H2O + CO + C2H5""", ) entry( - index = 918, + index = 914, label = "HO2 + C2H5CHO => H2O2 + CO + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(12460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(12460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H5CHO => H2O2 + CO + C2H5""", ) entry( - index = 919, + index = 915, label = "CH3 + C2H5CHO => CO + CH4 + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(7234.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(7234.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H5CHO => CO + CH4 + C2H5""", ) entry( - index = 920, + index = 916, label = "H + CH3OH => H2O + CH3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.5e+11,'cm^3/(mol*s)'), n=0, Ea=(5300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+11,'cm^3/(mol*s)'), n=0, Ea=(5300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3OH => H2O + CH3""", ) entry( - index = 921, + index = 917, label = "O + C3H6 => H + H + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H6 => H + H + C2H3CHO""", ) entry( - index = 922, + index = 918, label = "O + C4H6 => CO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H6 => CO + C3H6""", ) entry( - index = 923, + index = 919, label = "O + CH2O => H + H + CO2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2O => H + H + CO2""", ) entry( - index = 924, + index = 920, label = "O + CH3CHO => H + CO2 + CH3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3CHO => H + CO2 + CH3""", ) entry( - index = 925, + index = 921, label = "OH + CH2O => H2 + H + CO2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH2O => H2 + H + CO2""", ) entry( - index = 926, + index = 922, label = "OH + CH3CHO => H2 + CO2 + CH3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3CHO => H2 + CO2 + CH3""", ) entry( - index = 927, + index = 923, label = "HO2 + C2H2 => CH2O + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H2 => CH2O + HCO""", ) entry( - index = 928, + index = 924, label = "HCO + C4H6 => CO + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C4H6 => CO + C4H71-3""", ) entry( - index = 929, + index = 925, label = "CH2O + HCO <=> CO2 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + HCO <=> CO2 + CH3""", ) entry( - index = 930, + index = 926, label = "HCO + CH3CHO => CO2 + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH3CHO => CO2 + C2H5""", ) entry( - index = 931, + index = 927, label = "CO + CH3O <=> CO2 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + CH3O <=> CO2 + CH3""", ) entry( - index = 932, + index = 928, label = "O2 + C2H2 => CO + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(26000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(26000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H2 => CO + CH2O""", ) entry( - index = 933, + index = 929, label = "O2 + C2H4 => CH2O + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(48000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(48000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H4 => CH2O + CH2O""", ) entry( - index = 934, + index = 930, label = "O2 + C2H2 => HCO + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H2 => HCO + HCO""", ) entry( - index = 935, + index = 931, label = "O2 + C2H4 => CH3O + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(43000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(43000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H4 => CH3O + HCO""", ) entry( - index = 936, + index = 932, label = "O2 + C4H6 => O2 + C2H4 + C2H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H6 => O2 + C2H4 + C2H2""", ) entry( - index = 937, + index = 933, label = "O2 + C3H5-S <=> HO2 + C3H4-P", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H5-S <=> HO2 + C3H4-P""", ) entry( - index = 938, + index = 934, label = "O2 + C3H5-S <=> O + RALD3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.38e+18,'cm^3/(mol*s)'), n=-2.14, Ea=(5142,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.38e+18,'cm^3/(mol*s)'), n=-2.14, Ea=(5142,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H5-S <=> O + RALD3""", ) entry( - index = 939, + index = 935, label = "O2 + C4H71-3 => HO2 + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H71-3 => HO2 + C4H6""", ) entry( - index = 940, + index = 936, label = "O2 + C4H71-4 => HO2 + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H71-4 => HO2 + C4H6""", ) entry( - index = 941, + index = 937, label = "O2 + CH2CHO => OH + CO + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH2CHO => OH + CO + CH2O""", ) entry( - index = 942, + index = 938, label = "O2 + IC4H7 => O2 + CH3 + C3H4-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + IC4H7 => O2 + CH3 + C3H4-A""", ) entry( - index = 943, + index = 939, label = "O + CH3 => CH3O", degeneracy = 1.0, reversible = False, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3 => CH3O""", ) entry( - index = 944, + index = 940, label = "O + C2H3 => CH2CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H3 => CH2CHO""", ) entry( - index = 945, + index = 941, label = "O + NC3H7 => CH2O + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + NC3H7 => CH2O + C2H5""", ) entry( - index = 946, + index = 942, label = "O + C3H5-A => CH2O + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.25e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.25e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H5-A => CH2O + C2H3""", ) entry( - index = 947, + index = 943, label = "O + IC4H7 => CH2O + C3H5-T", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + IC4H7 => CH2O + C3H5-T""", ) entry( - index = 948, + index = 944, label = "O + CH2CHO => CH2O + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2CHO => CH2O + HCO""", ) entry( - index = 949, + index = 945, label = "OH + C2H3 => CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H3 => CH3CHO""", ) entry( - index = 950, + index = 946, label = "OH + IC4H7 => CH2O + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + IC4H7 => CH2O + C3H6""", ) entry( - index = 951, + index = 947, label = "OH + C4H71-3 => C2H4 + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C4H71-3 => C2H4 + CH3CHO""", ) entry( - index = 952, + index = 948, label = "HO2 + C2H3 => OH + CH2CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H3 => OH + CH2CHO""", ) entry( - index = 953, + index = 949, label = "HO2 + IC4H7 => OH + CH2O + C3H5-T", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + IC4H7 => OH + CH2O + C3H5-T""", ) entry( - index = 954, + index = 950, label = "HO2 + HCO <=> H2O2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + HCO <=> H2O2 + CO""", ) entry( - index = 955, + index = 951, label = "OH + CH3O => H2O + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3O => H2O + CH2O""", ) entry( - index = 956, + index = 952, label = "CH3O + HCO <=> CH2O + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + HCO <=> CH2O + CH2O""", ) entry( - index = 957, + index = 953, label = "CH3O + HCO => CO + CH3OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + HCO => CO + CH3OH""", ) entry( - index = 958, + index = 954, label = "CH3 + CH2OH => CH4 + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2OH => CH4 + CH2O""", ) entry( - index = 959, + index = 955, label = "H + CH2CHO => CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH2CHO => CH3CHO""", ) entry( - index = 960, + index = 956, label = "OH + CH2CHO => CH2OH + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH2CHO => CH2OH + HCO""", ) entry( - index = 961, + index = 957, label = "CH2CHO <=> CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'s^-1'), n=0, Ea=(32000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'s^-1'), n=0, Ea=(32000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO <=> CH3CO""", ) entry( - index = 962, + index = 958, label = "OH + C2H2 => CH2CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H2 => CH2CHO""", ) entry( - index = 963, + index = 959, label = "O + C3H6 => C2H5CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H6 => C2H5CHO""", ) entry( - index = 964, + index = 960, label = "O2 + C4H8-1 <=> CH2O + C2H5CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(39000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(39000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H8-1 <=> CH2O + C2H5CHO""", ) entry( - index = 965, + index = 961, label = "O2 + C4H8-2 <=> CH3CHO + CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(39000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(39000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H8-2 <=> CH3CHO + CH3CHO""", ) entry( - index = 966, + index = 962, label = "O2 + C4H6 => CO + HCO + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H6 => CO + HCO + C2H5""", ) entry( - index = 967, + index = 963, label = "H + C2H5CHO => CH2O + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H5CHO => CH2O + C2H5""", ) entry( - index = 968, + index = 964, label = "OH + C2H3CHO => H2O + CO + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(9.9996e+06,'cm^3/(mol*s)'), n=2, Ea=(-3343.83,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.9996e+06,'cm^3/(mol*s)'), n=2, Ea=(-3343.83,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C2H3CHO => H2O + CO + C2H3""", ) entry( - index = 969, + index = 965, label = "O2 + C4H4 <=> HO2 + C4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.385e+07,'cm^3/(mol*s)'), n=2, Ea=(56172.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.385e+07,'cm^3/(mol*s)'), n=2, Ea=(56172.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C4H4 <=> HO2 + C4H3""", ) entry( - index = 970, + index = 966, label = "H + C5H5 <=> C5H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0.281, Ea=(-179.23,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0.281, Ea=(-179.23,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C5H5 <=> C5H6""", ) entry( - index = 971, + index = 967, label = "CH3 + C4H3 => C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C4H3 => C5H6""", ) entry( - index = 972, + index = 968, label = "C2H2 + C3H4-A <=> C5H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C3H4-A <=> C5H6""", ) entry( - index = 973, + index = 969, label = "C2H2 + C3H4-P <=> C5H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+10,'cm^3/(mol*s)'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+10,'cm^3/(mol*s)'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C3H4-P <=> C5H6""", ) entry( - index = 974, + index = 970, label = "C2H4 + C3H3 <=> H + C5H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(20400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(20400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C3H3 <=> H + C5H6""", ) entry( - index = 975, + index = 971, label = "H + C5H6 => C2H2 + C3H5-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C5H6 => C2H2 + C3H5-A""", ) entry( - index = 976, + index = 972, label = "OH + C5H6 => HCO + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C5H6 => HCO + C4H6""", ) entry( - index = 977, + index = 973, label = "OH + C5H6 => HCO + C2H4 + C2H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C5H6 => HCO + C2H4 + C2H2""", ) entry( - index = 978, + index = 974, label = "OH + C5H6 => CH3 + C2H2 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C5H6 => CH3 + C2H2 + CH2CO""", ) entry( - index = 979, + index = 975, label = "O2 + C5H6 => CO + CO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(39000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(39000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C5H6 => CO + CO + C3H6""", ) entry( - index = 980, + index = 976, label = "O2 + C5H6 => CO + HCO + C3H5-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(39000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(39000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C5H6 => CO + HCO + C3H5-A""", ) entry( - index = 981, + index = 977, label = "O + C5H6 => CO + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C5H6 => CO + C4H6""", ) entry( - index = 982, + index = 978, label = "O + C5H6 => CH2CO + C3H4-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C5H6 => CH2CO + C3H4-A""", ) entry( - index = 983, + index = 979, label = "O + C5H6 => CH2CO + C3H4-P", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C5H6 => CH2CO + C3H4-P""", ) entry( - index = 984, + index = 980, label = "HO2 + C5H5 => OH + CO + C4H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C5H5 => OH + CO + C4H5""", ) -# entry( -# index = 985, -# label = "HO2 + C5H5 => OH + CO + C2H4 + C2H", -# degeneracy = 1.0, -# reversible = False, -# kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is HO2 + C5H5 => OH + CO + C2H4 + C2H""", -# ) - entry( - index = 986, + index = 981, label = "HO2 + C5H5 => OH + HCO + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C5H5 => OH + HCO + C4H4""", ) entry( - index = 987, + index = 982, label = "OH + C5H5 => CO + C2H4 + C2H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0.25, Ea=(4350,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0.25, Ea=(4350,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C5H5 => CO + C2H4 + C2H2""", ) entry( - index = 988, + index = 983, label = "OH + C5H5 => H + CH2CO + C3H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0.25, Ea=(4350,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0.25, Ea=(4350,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C5H5 => H + CH2CO + C3H3""", ) entry( - index = 989, + index = 984, label = "OH + C5H5 => CO + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.25e+13,'cm^3/(mol*s)'), n=0.25, Ea=(4350,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.25e+13,'cm^3/(mol*s)'), n=0.25, Ea=(4350,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C5H5 => CO + C4H6""", ) entry( - index = 990, + index = 985, label = "O + C5H5 => CO + C4H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C5H5 => CO + C4H5""", ) entry( - index = 991, + index = 986, label = "O + C5H5 => HCCO + C3H4-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C5H5 => HCCO + C3H4-A""", ) entry( - index = 992, + index = 987, label = "O + C5H5 => HCCO + C3H4-P", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C5H5 => HCCO + C3H4-P""", ) entry( - index = 993, + index = 988, label = "H + C5H6 => H2 + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(902000,'cm^3/(mol*s)'), n=2.35, Ea=(2388.54,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(902000,'cm^3/(mol*s)'), n=2.35, Ea=(2388.54,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C5H6 => H2 + C5H5""", ) entry( - index = 994, + index = 989, label = "H2 + C5H5 => H + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(17000,'cm^3/(mol*s)'), n=2.67, Ea=(22609.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(17000,'cm^3/(mol*s)'), n=2.67, Ea=(22609.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + C5H5 => H + C5H6""", ) entry( - index = 995, + index = 990, label = "CH3 + C5H6 => CH4 + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(444.53,'cm^3/(mol*s)'), n=2.91, Ea=(4727.71,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(444.53,'cm^3/(mol*s)'), n=2.91, Ea=(4727.71,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C5H6 => CH4 + C5H5""", ) entry( - index = 996, + index = 991, label = "CH4 + C5H5 => CH3 + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(772.82,'cm^3/(mol*s)'), n=3.12, Ea=(25857.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(772.82,'cm^3/(mol*s)'), n=3.12, Ea=(25857.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + C5H5 => CH3 + C5H6""", ) entry( - index = 997, + index = 992, label = "OH + C5H6 => H2O + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(1714,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(1714,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C5H6 => H2O + C5H5""", ) entry( - index = 998, + index = 993, label = "C5H5 => C2H2 + C3H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(68000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(68000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 => C2H2 + C3H3""", ) entry( - index = 999, + index = 994, label = "CH3 + C4H2 => C5H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C4H2 => C5H5""", ) entry( - index = 1000, + index = 995, label = "C5H6 + C5H5 => C4H5 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(25500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(25500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + C5H5 => C4H5 + C6H6""", ) entry( - index = 1001, + index = 996, label = "CH3 + C5H5 => C2H3 + C4H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C5H5 => C2H3 + C4H5""", ) entry( - index = 1002, + index = 997, label = "CH3 + C5H5 => C2H2 + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C5H5 => C2H2 + C4H6""", ) entry( - index = 1003, + index = 998, label = "CH3 + C5H5 => C2H4 + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C5H5 => C2H4 + C4H4""", ) entry( - index = 1004, + index = 999, label = "C2H3 + C3H4-A => H + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C3H4-A => H + C5H6""", ) entry( - index = 1005, + index = 1000, label = "C2H3 + C3H4-P => H + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C3H4-P => H + C5H6""", ) entry( - index = 1006, + index = 1001, label = "C2H4 + C4H71-3 => H2 + CH3 + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C4H71-3 => H2 + CH3 + C5H6""", ) entry( - index = 1007, + index = 1002, label = "C2H4 + IC4H7 => H + CH4 + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + IC4H7 => H + CH4 + C5H6""", ) entry( - index = 1008, + index = 1003, label = "C4H5 + C5H5 => C3H4-A + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + C5H5 => C3H4-A + C6H6""", ) entry( - index = 1009, + index = 1004, label = "C4H5 + C5H6 => C3H5-A + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + C5H6 => C3H5-A + C6H6""", ) entry( - index = 1010, + index = 1005, label = "C2H3 + C5H6 <=> C2H4 + C5H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+06,'cm^3/(mol*s)'), n=2, Ea=(4871.29,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+06,'cm^3/(mol*s)'), n=2, Ea=(4871.29,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C5H6 <=> C2H4 + C5H5""", ) entry( - index = 1011, + index = 1006, label = "C2H + C4H5 => C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + C4H5 => C6H6""", ) entry( - index = 1012, + index = 1007, label = "C2H3 + C4H3 => C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C4H3 => C6H6""", ) entry( - index = 1013, + index = 1008, label = "C2H3 + C4H3 <=> H + C6H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C4H3 <=> H + C6H5""", ) entry( - index = 1014, + index = 1009, label = "C4H5 + C4H5 <=> C2H4 + C6H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + C4H5 <=> C2H4 + C6H6""", ) entry( - index = 1015, + index = 1010, label = "C2H4 + C5H6 => H + CH3 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.5e+10,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+10,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C5H6 => H + CH3 + C6H6""", ) entry( - index = 1016, + index = 1011, label = "C3H6 + C5H6 => CH3 + CH3 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.5e+10,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+10,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C5H6 => CH3 + CH3 + C6H6""", ) entry( - index = 1017, + index = 1012, label = "C4H8-1 + C5H6 => CH3 + C2H5 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.5e+10,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+10,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C5H6 => CH3 + C2H5 + C6H6""", ) entry( - index = 1018, + index = 1013, label = "C4H8-2 + C5H6 => CH3 + C2H5 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.5e+10,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+10,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + C5H6 => CH3 + C2H5 + C6H6""", ) entry( - index = 1019, + index = 1014, label = "C4H6 + C5H6 => CH3 + C2H3 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C5H6 => CH3 + C2H3 + C6H6""", ) entry( - index = 1020, + index = 1015, label = "C2H3 + C4H4 => H + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C4H4 => H + C6H6""", ) entry( - index = 1021, + index = 1016, label = "C2H3 + C4H6 => H2 + H + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C4H6 => H2 + H + C6H6""", ) entry( - index = 1022, + index = 1017, label = "C2H3 + C4H6 => CH3 + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C4H6 => CH3 + C5H6""", ) entry( - index = 1023, + index = 1018, label = "C2H + C4H6 => H + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + C4H6 => H + C6H6""", ) entry( - index = 1024, + index = 1019, label = "C3H4-P + C3H3 <=> H + C6H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C3H3 <=> H + C6H6""", ) entry( - index = 1025, + index = 1020, label = "C2H4 + C4H3 => H + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C4H3 => H + C6H6""", ) entry( - index = 1026, + index = 1021, label = "C3H4-A + C4H5 => CH3 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + C4H5 => CH3 + C6H6""", ) entry( - index = 1027, + index = 1022, label = "C3H4-P + C4H5 => CH3 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C4H5 => CH3 + C6H6""", ) entry( - index = 1028, + index = 1023, label = "C4H5 + C4H2 => C2H + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + C4H2 => C2H + C6H6""", ) entry( - index = 1029, + index = 1024, label = "C4H5 + C4H4 => C2H3 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + C4H4 => C2H3 + C6H6""", ) entry( - index = 1030, + index = 1025, label = "O + C6H5 => CO + C5H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C6H5 => CO + C5H5""", ) entry( - index = 1031, + index = 1026, label = "CH3COCH2 + C6H6 <=> CH3COCH3 + C6H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(367700,'cm^3/(mol*s)'), n=2, Ea=(14929.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(367700,'cm^3/(mol*s)'), n=2, Ea=(14929.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH2 + C6H6 <=> CH3COCH3 + C6H5""", ) entry( - index = 1032, + index = 1027, label = "C5H6 + C5H6 => H2 + H2 + C10H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(35000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(35000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + C5H6 => H2 + H2 + C10H8""", ) entry( - index = 1033, + index = 1028, label = "C5H6 + C5H5 => H2 + H + C10H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + C5H5 => H2 + H + C10H8""", ) entry( - index = 1034, + index = 1029, label = "C6H6 + C5H5 => CH3 + C10H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H6 + C5H5 => CH3 + C10H8""", ) entry( - index = 1035, + index = 1030, label = "C5H5 + C5H5 => H + H + C10H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + C5H5 => H + H + C10H8""", ) entry( - index = 1036, + index = 1031, label = "C4H3 + C6H6 => H + C10H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3 + C6H6 => H + C10H8""", ) -# entry( -# index = 1037, -# label = "C4H71-4 + C6H6 => H2 + H2 + H + C10H8", -# degeneracy = 1.0, -# reversible = False, -# kinetics = Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is C4H71-4 + C6H6 => H2 + H2 + H + C10H8""", -# ) - -# entry( -# index = 1038, -# label = "C4H6 + C6H6 => H2 + H + H + C10H8", -# degeneracy = 1.0, -# reversible = False, -# kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is C4H6 + C6H6 => H2 + H + H + C10H8""", -# ) - entry( - index = 1039, + index = 1032, label = "C6H6 + C5H6 => H + CH3 + C10H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H6 + C5H6 => H + CH3 + C10H8""", ) entry( - index = 1040, + index = 1033, label = "C4H4 + C6H5 => H + C10H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(12600,'cm^3/(mol*s)'), n=2.61, Ea=(1430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(12600,'cm^3/(mol*s)'), n=2.61, Ea=(1430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + C6H5 => H + C10H8""", ) entry( - index = 1041, + index = 1034, label = "H + C10H8 => C4H4 + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C10H8 => C4H4 + C6H5""", ) entry( - index = 1042, + index = 1035, label = "CH3 + C5H5 <=> MCPTD", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.01,1,10,100],'atm'), arrhenius=[Arrhenius(A=(9.1e+109,'cm^3/(mol*s)'), n=-29.19, Ea=(41906,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.06e+105,'cm^3/(mol*s)'), n=-27.05, Ea=(47952,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.38e+94,'cm^3/(mol*s)'), n=-23.52, Ea=(45184,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.09e+70,'cm^3/(mol*s)'), n=-16.33, Ea=(32296,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,1,10,100],'atm'), arrhenius=[Arrhenius(A=(9.1e+109,'cm^3/(mol*s)'), n=-29.19, Ea=(41906,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.06e+105,'cm^3/(mol*s)'), n=-27.05, Ea=(47952,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.38e+94,'cm^3/(mol*s)'), n=-23.52, Ea=(45184,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.09e+70,'cm^3/(mol*s)'), n=-16.33, Ea=(32296,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C5H5 <=> MCPTD""", ) entry( - index = 1043, + index = 1036, label = "CH3 + C5H5 => H2 + FULVENE", degeneracy = 1.0, reversible = False, - kinetics = PDepArrhenius(pressures=([0.01,1,10,100],'atm'), arrhenius=[Arrhenius(A=(92.5,'cm^3/(mol*s)'), n=2.19, Ea=(8815,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.14e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(20266,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.62e+31,'cm^3/(mol*s)'), n=-5.9, Ea=(35631,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.38e+43,'cm^3/(mol*s)'), n=-9.05, Ea=(49742,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,1,10,100],'atm'), arrhenius=[Arrhenius(A=(92.5,'cm^3/(mol*s)'), n=2.19, Ea=(8815,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.14e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(20266,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.62e+31,'cm^3/(mol*s)'), n=-5.9, Ea=(35631,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.38e+43,'cm^3/(mol*s)'), n=-9.05, Ea=(49742,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C5H5 => H2 + FULVENE""", ) entry( - index = 1044, + index = 1037, label = "MCPTD => H2 + FULVENE", degeneracy = 1.0, reversible = False, - kinetics = PDepArrhenius(pressures=([0.01,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.38e+77,'s^-1'), n=-21.53, Ea=(96791,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.04e+94,'s^-1'), n=-25.05, Ea=(118602,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+97,'s^-1'), n=-25.23, Ea=(126838,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.85e+84,'s^-1'), n=-21.21, Ea=(124346,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.01,1,10,100],'atm'), arrhenius=[Arrhenius(A=(3.38e+77,'s^-1'), n=-21.53, Ea=(96791,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.04e+94,'s^-1'), n=-25.05, Ea=(118602,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+97,'s^-1'), n=-25.23, Ea=(126838,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.85e+84,'s^-1'), n=-21.21, Ea=(124346,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is MCPTD => H2 + FULVENE""", ) entry( - index = 1045, + index = 1038, label = "H + MCPTD => CH3 + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + MCPTD => CH3 + C5H6""", ) entry( - index = 1046, + index = 1039, label = "C3H4-P + C3H4-A <=> MCPTD", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(21000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(21000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C3H4-A <=> MCPTD""", ) entry( - index = 1047, + index = 1040, label = "C2H2 + IC4H7 => H + MCPTD", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + IC4H7 => H + MCPTD""", ) entry( - index = 1048, + index = 1041, label = "C2H2 + C4H71-3 => H + MCPTD", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C4H71-3 => H + MCPTD""", ) entry( - index = 1049, + index = 1042, label = "H + C3H5-A <=> C3H6", degeneracy = 1.0, duplicate = True, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1097,'K'), T1=(10970,'K'), T2=(6860,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1097,'K'), T1=(10970,'K'), T2=(6860,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is H + C3H5-A <=> C3H6""", ) entry( - index = 1050, + index = 1043, label = "C3H6 + C3H5-A <=> C2H4 + C4H71-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+10,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.2e+10,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H5-A <=> C2H4 + C4H71-4""", ) entry( - index = 1051, + index = 1044, label = "C3H6 + C3H5-A => H2 + CH3 + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H5-A => H2 + CH3 + C5H6""", ) entry( - index = 1052, + index = 1045, label = "C3H6 + C3H5-A => H2 + H + MCPTD", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H5-A => H2 + H + MCPTD""", ) entry( - index = 1053, + index = 1046, label = "C3H6 + C3H5-A <=> C2H3 + C4H8-1", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+10,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+10,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H5-A <=> C2H3 + C4H8-1""", ) entry( - index = 1054, + index = 1047, label = "C3H5-A + C4H8-1 => H2 + CH3 + MCPTD", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.2e+10,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.2e+10,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C4H8-1 => H2 + CH3 + MCPTD""", ) entry( - index = 1055, + index = 1048, label = "C3H5-A + C4H8-2 => H2 + CH3 + MCPTD", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(9.5e+10,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.5e+10,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C4H8-2 => H2 + CH3 + MCPTD""", ) entry( - index = 1056, + index = 1049, label = "C3H5-A + C4H6 <=> C2H5 + C5H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C4H6 <=> C2H5 + C5H6""", ) entry( - index = 1057, + index = 1050, label = "C2H4 + PC4H9 <=> NC3H7 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + PC4H9 <=> NC3H7 + C3H6""", ) entry( - index = 1058, + index = 1051, label = "C3H5-A + C3H3 <=> C2H2 + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C3H3 <=> C2H2 + C4H6""", ) entry( - index = 1059, + index = 1052, label = "C3H5-A + C4H71-3 <=> C3H6 + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C4H71-3 <=> C3H6 + C4H6""", ) entry( - index = 1060, + index = 1053, label = "C3H5-A + IC4H7 <=> C3H4-A + IC4H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + IC4H7 <=> C3H4-A + IC4H8""", ) entry( - index = 1061, + index = 1054, label = "C3H4-P <=> C3H4-A", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(6.4e+61,'s^-1'), n=-14.59, Ea=(88200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.2e+60,'s^-1'), n=-13.93, Ea=(91100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+57,'s^-1'), n=-12.62, Ea=(93300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+52,'s^-1'), n=-10.86, Ea=(95400,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,10,100],'atm'), arrhenius=[Arrhenius(A=(6.4e+61,'s^-1'), n=-14.59, Ea=(88200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.2e+60,'s^-1'), n=-13.93, Ea=(91100,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+57,'s^-1'), n=-12.62, Ea=(93300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.4e+52,'s^-1'), n=-10.86, Ea=(95400,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P <=> C3H4-A""", ) entry( - index = 1062, + index = 1055, label = "C2H3 + C4H2 => C6H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C4H2 => C6H5""", ) entry( - index = 1063, + index = 1056, label = "C4H8-1 + C4H71-4 <=> PC4H9 + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C4H71-4 <=> PC4H9 + C4H6""", ) entry( - index = 1064, + index = 1057, label = "C4H8-2 + C4H71-4 <=> SC4H9 + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-2 + C4H71-4 <=> SC4H9 + C4H6""", ) entry( - index = 1065, + index = 1058, label = "IC4H10 <=> H2 + IC4H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(69000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'s^-1'), n=0, Ea=(69000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H10 <=> H2 + IC4H8""", ) entry( - index = 1066, + index = 1059, label = "HCO + C4H8-2 => CO + SC4H9", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C4H8-2 => CO + SC4H9""", ) entry( - index = 1067, + index = 1060, label = "HCO + C4H8-1 => CO + PC4H9", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C4H8-1 => CO + PC4H9""", ) entry( - index = 1068, + index = 1061, label = "O2 + IC4H8 => CH2O + CH3COCH3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + IC4H8 => CH2O + CH3COCH3""", ) entry( - index = 1069, + index = 1062, label = "O2 + IC4H9 <=> HO2 + IC4H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + IC4H9 <=> HO2 + IC4H8""", ) entry( - index = 1070, + index = 1063, label = "O2 + TC4H9 <=> HO2 + IC4H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + TC4H9 <=> HO2 + IC4H8""", ) entry( - index = 1071, + index = 1064, label = "O + PC4H9 => CH2O + NC3H7", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + PC4H9 => CH2O + NC3H7""", ) entry( - index = 1072, + index = 1065, label = "O + SC4H9 => CH3 + C2H5CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + SC4H9 => CH3 + C2H5CHO""", ) entry( - index = 1073, + index = 1066, label = "O + IC4H9 => CH2O + IC3H7", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + IC4H9 => CH2O + IC3H7""", ) entry( - index = 1074, + index = 1067, label = "O + TC4H9 => CH3 + CH3COCH3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + TC4H9 => CH3 + CH3COCH3""", ) entry( - index = 1075, + index = 1068, label = "H2 + C4H5 => H + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(6910.63,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(6910.63,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + C4H5 => H + C4H6""", ) entry( - index = 1076, + index = 1069, label = "H2 + C4H71-4 => H + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(10425.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(10425.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + C4H71-4 => H + C4H8-1""", ) entry( - index = 1077, + index = 1070, label = "H2 + IC4H7 => H + IC4H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(18239.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(18239.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + IC4H7 => H + IC4H8""", ) entry( - index = 1078, + index = 1071, label = "H2 + HCCO => H + CH2CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(599200,'cm^3/(mol*s)'), n=2, Ea=(7705.88,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(599200,'cm^3/(mol*s)'), n=2, Ea=(7705.88,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + HCCO => H + CH2CO""", ) entry( - index = 1079, + index = 1072, label = "CH4 + C4H5 => CH3 + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(9418.91,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(9418.91,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + C4H5 => CH3 + C4H6""", ) entry( - index = 1080, + index = 1073, label = "CH4 + C4H71-4 => CH3 + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(94500,'cm^3/(mol*s)'), n=2, Ea=(12868.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(94500,'cm^3/(mol*s)'), n=2, Ea=(12868.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + C4H71-4 => CH3 + C4H8-1""", ) entry( - index = 1081, + index = 1074, label = "CH4 + IC4H7 => CH3 + IC4H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(21138.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(21138.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + IC4H7 => CH3 + IC4H8""", ) entry( - index = 1082, + index = 1075, label = "CH4 + C6H5 => CH3 + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(2.59e+08,'cm^3/(mol*s)'), n=1, Ea=(5625.13,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.59e+08,'cm^3/(mol*s)'), n=1, Ea=(5625.13,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + C6H5 => CH3 + C6H6""", ) entry( - index = 1083, + index = 1076, label = "CH4 + CH3CO => CH3 + CH3CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(945000,'cm^3/(mol*s)'), n=2, Ea=(21697,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(945000,'cm^3/(mol*s)'), n=2, Ea=(21697,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CH3CO => CH3 + CH3CHO""", ) entry( - index = 1084, + index = 1077, label = "CH4 + CH2CHO => CH3 + CH3CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(161000,'cm^3/(mol*s)'), n=2, Ea=(18832.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(161000,'cm^3/(mol*s)'), n=2, Ea=(18832.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CH2CHO => CH3 + CH3CHO""", ) entry( - index = 1085, + index = 1078, label = "CH4 + HCCO => CH3 + CH2CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(299600,'cm^3/(mol*s)'), n=2, Ea=(10275,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(299600,'cm^3/(mol*s)'), n=2, Ea=(10275,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + HCCO => CH3 + CH2CO""", ) entry( - index = 1086, + index = 1079, label = "CH3 + C2H2 => CH4 + C2H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(60000,'cm^3/(mol*s)'), n=2, Ea=(11196.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(60000,'cm^3/(mol*s)'), n=2, Ea=(11196.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H2 => CH4 + C2H""", ) entry( - index = 1087, + index = 1080, label = "C2H3 + C2H2 => C2H4 + C2H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(135600,'cm^3/(mol*s)'), n=2, Ea=(9832.26,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(135600,'cm^3/(mol*s)'), n=2, Ea=(9832.26,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H2 => C2H4 + C2H""", ) entry( - index = 1088, + index = 1081, label = "C2H5 + C2H2 => C2H6 + C2H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40000,'cm^3/(mol*s)'), n=2, Ea=(13265.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40000,'cm^3/(mol*s)'), n=2, Ea=(13265.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H2 => C2H6 + C2H""", ) entry( - index = 1089, + index = 1082, label = "C2H2 + NC3H7 => C2H + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(13265.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(13265.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + NC3H7 => C2H + C3H8""", ) entry( - index = 1090, + index = 1083, label = "C2H2 + IC3H7 => C2H + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(17065,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(17065,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + IC3H7 => C2H + C3H8""", ) entry( - index = 1091, + index = 1084, label = "C2H2 + C3H5-S => C2H + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C3H5-S => C2H + C3H6""", ) entry( - index = 1092, + index = 1085, label = "C2H2 + C3H5-T => C2H + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C3H5-T => C2H + C3H6""", ) entry( - index = 1093, + index = 1086, label = "C2H2 + C3H5-A => C2H + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(107800,'cm^3/(mol*s)'), n=2, Ea=(20432.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(107800,'cm^3/(mol*s)'), n=2, Ea=(20432.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C3H5-A => C2H + C3H6""", ) entry( - index = 1094, + index = 1087, label = "C2H2 + C4H5 => C2H + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C4H5 => C2H + C4H6""", ) entry( - index = 1095, + index = 1088, label = "C2H2 + C4H71-4 => C2H + C4H8-1", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C4H71-4 => C2H + C4H8-1""", ) entry( - index = 1096, + index = 1089, label = "C2H2 + C4H71-3 => C2H + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(68000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(68000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C4H71-3 => C2H + C4H8-2""", ) entry( - index = 1097, + index = 1090, label = "C2H2 + IC4H7 => C2H + IC4H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + IC4H7 => C2H + IC4H8""", ) entry( - index = 1098, + index = 1091, label = "C2H2 + C4H3 => C2H + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(81800,'cm^3/(mol*s)'), n=2, Ea=(11442.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81800,'cm^3/(mol*s)'), n=2, Ea=(11442.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C4H3 => C2H + C4H4""", ) entry( - index = 1099, + index = 1092, label = "C2H2 + C6H5 => C2H + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.4e+07,'cm^3/(mol*s)'), n=1, Ea=(6728.39,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.4e+07,'cm^3/(mol*s)'), n=1, Ea=(6728.39,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C6H5 => C2H + C6H6""", ) entry( - index = 1100, + index = 1093, label = "C2H2 + C5H5 => C2H + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(68000,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(68000,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C5H5 => C2H + C5H6""", ) entry( - index = 1101, + index = 1094, label = "O + C2H2 => OH + C2H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.7e+06,'cm^3/(mol*s)'), n=2, Ea=(8057.53,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.7e+06,'cm^3/(mol*s)'), n=2, Ea=(8057.53,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H2 => OH + C2H""", ) entry( - index = 1102, + index = 1095, label = "O2 + C2H2 => HO2 + C2H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=2, Ea=(54834.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=2, Ea=(54834.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H2 => HO2 + C2H""", ) entry( - index = 1103, + index = 1096, label = "HO2 + C2H2 => H2O2 + C2H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=2, Ea=(24090.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+06,'cm^3/(mol*s)'), n=2, Ea=(24090.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H2 => H2O2 + C2H""", ) entry( - index = 1104, + index = 1097, label = "CH3O + C2H2 => CH3OH + C2H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(85600,'cm^3/(mol*s)'), n=2, Ea=(6755.27,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(85600,'cm^3/(mol*s)'), n=2, Ea=(6755.27,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C2H2 => CH3OH + C2H""", ) entry( - index = 1105, + index = 1098, label = "CH2OH + C2H2 => CH3OH + C2H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(56600,'cm^3/(mol*s)'), n=2, Ea=(17416.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(56600,'cm^3/(mol*s)'), n=2, Ea=(17416.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C2H2 => CH3OH + C2H""", ) entry( - index = 1106, + index = 1099, label = "HCO + C2H2 => CH2O + C2H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(252000,'cm^3/(mol*s)'), n=2, Ea=(19856.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(252000,'cm^3/(mol*s)'), n=2, Ea=(19856.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C2H2 => CH2O + C2H""", ) entry( - index = 1107, + index = 1100, label = "C2H2 + CH3CO => C2H + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(270000,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(270000,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3CO => C2H + CH3CHO""", ) entry( - index = 1108, + index = 1101, label = "C2H2 + CH2CHO => C2H + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(46000,'cm^3/(mol*s)'), n=2, Ea=(18930.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(46000,'cm^3/(mol*s)'), n=2, Ea=(18930.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH2CHO => C2H + CH3CHO""", ) entry( - index = 1109, + index = 1102, label = "C2H2 + HCCO => C2H + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(85600,'cm^3/(mol*s)'), n=2, Ea=(11442.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(85600,'cm^3/(mol*s)'), n=2, Ea=(11442.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + HCCO => C2H + CH2CO""", ) entry( - index = 1110, + index = 1103, label = "C2H6 + C2H3 => C2H5 + C2H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(610200,'cm^3/(mol*s)'), n=2, Ea=(5704.86,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(610200,'cm^3/(mol*s)'), n=2, Ea=(5704.86,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + C2H3 => C2H5 + C2H4""", ) entry( - index = 1111, + index = 1104, label = "C2H6 + C3H5-S => C2H5 + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(243000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(243000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + C3H5-S => C2H5 + C3H6""", ) entry( - index = 1112, + index = 1105, label = "C2H6 + C3H5-T => C2H5 + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(243000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(243000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + C3H5-T => C2H5 + C3H6""", ) entry( - index = 1113, + index = 1106, label = "C2H6 + C4H5 => C2H5 + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(243000,'cm^3/(mol*s)'), n=2, Ea=(6362.83,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(243000,'cm^3/(mol*s)'), n=2, Ea=(6362.83,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + C4H5 => C2H5 + C4H6""", ) entry( - index = 1114, + index = 1107, label = "C2H6 + C4H71-4 => C2H5 + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(121500,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(121500,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + C4H71-4 => C2H5 + C4H8-1""", ) entry( - index = 1115, + index = 1108, label = "C2H6 + C4H71-3 => C2H5 + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(306000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(306000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + C4H71-3 => C2H5 + C4H8-2""", ) entry( - index = 1116, + index = 1109, label = "C2H6 + IC4H7 => C2H5 + IC4H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(243000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(243000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + IC4H7 => C2H5 + IC4H8""", ) entry( - index = 1117, + index = 1110, label = "C2H6 + C4H3 => C2H5 + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(368100,'cm^3/(mol*s)'), n=2, Ea=(7149.69,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(368100,'cm^3/(mol*s)'), n=2, Ea=(7149.69,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + C4H3 => C2H5 + C4H4""", ) entry( - index = 1118, + index = 1111, label = "C2H6 + C6H5 => C2H5 + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(3.33e+08,'cm^3/(mol*s)'), n=1, Ea=(3330.09,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.33e+08,'cm^3/(mol*s)'), n=1, Ea=(3330.09,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + C6H5 => C2H5 + C6H6""", ) entry( - index = 1119, + index = 1112, label = "C2H6 + C5H5 => C2H5 + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(306000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(306000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + C5H5 => C2H5 + C5H6""", ) entry( - index = 1120, + index = 1113, label = "CH2OH + C2H6 => CH3OH + C2H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(254700,'cm^3/(mol*s)'), n=2, Ea=(12835,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(254700,'cm^3/(mol*s)'), n=2, Ea=(12835,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C2H6 => CH3OH + C2H5""", ) entry( - index = 1121, + index = 1114, label = "HCO + C2H6 => CH2O + C2H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.134e+06,'cm^3/(mol*s)'), n=2, Ea=(15408,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.134e+06,'cm^3/(mol*s)'), n=2, Ea=(15408,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C2H6 => CH2O + C2H5""", ) entry( - index = 1122, + index = 1115, label = "C2H6 + CH3CO => C2H5 + CH3CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.215e+06,'cm^3/(mol*s)'), n=2, Ea=(17208.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.215e+06,'cm^3/(mol*s)'), n=2, Ea=(17208.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + CH3CO => C2H5 + CH3CHO""", ) entry( - index = 1123, + index = 1116, label = "C2H6 + CH2CHO => C2H5 + CH3CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(207000,'cm^3/(mol*s)'), n=2, Ea=(14558.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(207000,'cm^3/(mol*s)'), n=2, Ea=(14558.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + CH2CHO => C2H5 + CH3CHO""", ) entry( - index = 1124, + index = 1117, label = "C2H6 + C3H3 => C2H5 + C3H4-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(243000,'cm^3/(mol*s)'), n=2, Ea=(16545.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(243000,'cm^3/(mol*s)'), n=2, Ea=(16545.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + C3H3 => C2H5 + C3H4-A""", ) entry( - index = 1125, + index = 1118, label = "C2H6 + HCCO => C2H5 + CH2CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(385200,'cm^3/(mol*s)'), n=2, Ea=(7127.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(385200,'cm^3/(mol*s)'), n=2, Ea=(7127.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + HCCO => C2H5 + CH2CO""", ) entry( - index = 1126, + index = 1119, label = "C2H5 + C2H4 => C2H6 + C2H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(160000,'cm^3/(mol*s)'), n=2, Ea=(12804.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(160000,'cm^3/(mol*s)'), n=2, Ea=(12804.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H4 => C2H6 + C2H3""", ) entry( - index = 1127, + index = 1120, label = "C2H4 + C3H5-S => C2H3 + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C3H5-S => C2H3 + C3H6""", ) entry( - index = 1128, + index = 1121, label = "C2H4 + C3H5-T => C2H3 + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C3H5-T => C2H3 + C3H6""", ) entry( - index = 1129, + index = 1122, label = "C2H4 + C3H5-A => C2H3 + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(431200,'cm^3/(mol*s)'), n=2, Ea=(20432.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(431200,'cm^3/(mol*s)'), n=2, Ea=(20432.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C3H5-A => C2H3 + C3H6""", ) entry( - index = 1130, + index = 1123, label = "C2H4 + C4H71-4 => C2H3 + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C4H71-4 => C2H3 + C4H8-1""", ) entry( - index = 1131, + index = 1124, label = "C2H4 + C4H71-3 => C2H3 + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C4H71-3 => C2H3 + C4H8-2""", ) entry( - index = 1132, + index = 1125, label = "C2H4 + IC4H7 => C2H3 + IC4H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + IC4H7 => C2H3 + IC4H8""", ) entry( - index = 1133, + index = 1126, label = "C2H4 + C4H3 => C2H3 + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(327200,'cm^3/(mol*s)'), n=2, Ea=(10323.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(327200,'cm^3/(mol*s)'), n=2, Ea=(10323.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C4H3 => C2H3 + C4H4""", ) entry( - index = 1134, + index = 1127, label = "C2H4 + C6H5 => C2H3 + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(2.96e+08,'cm^3/(mol*s)'), n=1, Ea=(5560.65,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.96e+08,'cm^3/(mol*s)'), n=1, Ea=(5560.65,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C6H5 => C2H3 + C6H6""", ) entry( - index = 1135, + index = 1128, label = "O + C2H4 => OH + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=2, Ea=(8057.53,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=2, Ea=(8057.53,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H4 => OH + C2H3""", ) entry( - index = 1136, + index = 1129, label = "HO2 + C2H4 => H2O2 + C2H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(6.4e+06,'cm^3/(mol*s)'), n=2, Ea=(24888,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.4e+06,'cm^3/(mol*s)'), n=2, Ea=(24888,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H4 => H2O2 + C2H3""", ) entry( - index = 1137, + index = 1130, label = "CH2OH + C2H4 => CH3OH + C2H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(226400,'cm^3/(mol*s)'), n=2, Ea=(16955.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(226400,'cm^3/(mol*s)'), n=2, Ea=(16955.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C2H4 => CH3OH + C2H3""", ) entry( - index = 1138, + index = 1131, label = "C2H4 + CH3CO => C2H3 + CH3CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.08e+06,'cm^3/(mol*s)'), n=2, Ea=(22090.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.08e+06,'cm^3/(mol*s)'), n=2, Ea=(22090.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH3CO => C2H3 + CH3CHO""", ) entry( - index = 1139, + index = 1132, label = "C2H4 + CH2CHO => C2H3 + CH3CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(184000,'cm^3/(mol*s)'), n=2, Ea=(19210,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(184000,'cm^3/(mol*s)'), n=2, Ea=(19210,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH2CHO => C2H3 + CH3CHO""", ) entry( - index = 1140, + index = 1133, label = "C2H4 + C3H3 => C2H3 + C3H4-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(20643,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(20643,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C3H3 => C2H3 + C3H4-A""", ) entry( - index = 1141, + index = 1134, label = "C2H4 + HCCO => C2H3 + CH2CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(342400,'cm^3/(mol*s)'), n=2, Ea=(10274.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(342400,'cm^3/(mol*s)'), n=2, Ea=(10274.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + HCCO => C2H3 + CH2CO""", ) entry( - index = 1142, + index = 1135, label = "C3H8 + C3H5-S => NC3H7 + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C3H5-S => NC3H7 + C3H6""", ) entry( - index = 1143, + index = 1136, label = "C3H8 + C3H5-T => NC3H7 + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C3H5-T => NC3H7 + C3H6""", ) entry( - index = 1144, + index = 1137, label = "C3H8 + C4H5 => NC3H7 + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(6362.83,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(6362.83,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C4H5 => NC3H7 + C4H6""", ) entry( - index = 1145, + index = 1138, label = "C3H8 + C4H71-4 => NC3H7 + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C4H71-4 => NC3H7 + C4H8-1""", ) entry( - index = 1146, + index = 1139, label = "C3H8 + C4H71-3 => NC3H7 + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C4H71-3 => NC3H7 + C4H8-2""", ) entry( - index = 1147, + index = 1140, label = "C3H8 + IC4H7 => NC3H7 + IC4H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + IC4H7 => NC3H7 + IC4H8""", ) entry( - index = 1148, + index = 1141, label = "C3H8 + C4H3 => NC3H7 + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(327200,'cm^3/(mol*s)'), n=2, Ea=(7149.69,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(327200,'cm^3/(mol*s)'), n=2, Ea=(7149.69,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C4H3 => NC3H7 + C4H4""", ) entry( - index = 1149, + index = 1142, label = "C3H8 + C6H5 => NC3H7 + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(2.96e+08,'cm^3/(mol*s)'), n=1, Ea=(3330.09,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.96e+08,'cm^3/(mol*s)'), n=1, Ea=(3330.09,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C6H5 => NC3H7 + C6H6""", ) entry( - index = 1150, + index = 1143, label = "C3H8 + C5H5 => NC3H7 + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C5H5 => NC3H7 + C5H6""", ) entry( - index = 1151, + index = 1144, label = "CH2OH + C3H8 => CH3OH + NC3H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(226400,'cm^3/(mol*s)'), n=2, Ea=(12835,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(226400,'cm^3/(mol*s)'), n=2, Ea=(12835,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C3H8 => CH3OH + NC3H7""", ) entry( - index = 1152, + index = 1145, label = "HCO + C3H8 => CH2O + NC3H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.008e+06,'cm^3/(mol*s)'), n=2, Ea=(15408,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.008e+06,'cm^3/(mol*s)'), n=2, Ea=(15408,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C3H8 => CH2O + NC3H7""", ) entry( - index = 1153, + index = 1146, label = "CH3CO + C3H8 => CH3CHO + NC3H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.08e+06,'cm^3/(mol*s)'), n=2, Ea=(17208.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.08e+06,'cm^3/(mol*s)'), n=2, Ea=(17208.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C3H8 => CH3CHO + NC3H7""", ) entry( - index = 1154, + index = 1147, label = "CH2CHO + C3H8 => CH3CHO + NC3H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(184000,'cm^3/(mol*s)'), n=2, Ea=(14558.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(184000,'cm^3/(mol*s)'), n=2, Ea=(14558.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C3H8 => CH3CHO + NC3H7""", ) entry( - index = 1155, + index = 1148, label = "C3H8 + C3H3 => NC3H7 + C3H4-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(16545.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(16545.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C3H3 => NC3H7 + C3H4-A""", ) entry( - index = 1156, + index = 1149, label = "HCCO + C3H8 => CH2CO + NC3H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(342400,'cm^3/(mol*s)'), n=2, Ea=(7127.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(342400,'cm^3/(mol*s)'), n=2, Ea=(7127.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C3H8 => CH2CO + NC3H7""", ) entry( - index = 1157, + index = 1150, label = "C3H8 + C3H5-S => IC3H7 + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C3H5-S => IC3H7 + C3H6""", ) entry( - index = 1158, + index = 1151, label = "C3H8 + C3H5-T => IC3H7 + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C3H5-T => IC3H7 + C3H6""", ) entry( - index = 1159, + index = 1152, label = "C3H8 + C4H5 => IC3H7 + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(4564.96,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(4564.96,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C4H5 => IC3H7 + C4H6""", ) entry( - index = 1160, + index = 1153, label = "C3H8 + C4H71-4 => IC3H7 + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C4H71-4 => IC3H7 + C4H8-1""", ) entry( - index = 1161, + index = 1154, label = "C3H8 + C4H71-3 => IC3H7 + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(68000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(68000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C4H71-3 => IC3H7 + C4H8-2""", ) entry( - index = 1162, + index = 1155, label = "C3H8 + IC4H7 => IC3H7 + IC4H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + IC4H7 => IC3H7 + IC4H8""", ) entry( - index = 1163, + index = 1156, label = "C3H8 + C4H3 => IC3H7 + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81800,'cm^3/(mol*s)'), n=2, Ea=(5262.22,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81800,'cm^3/(mol*s)'), n=2, Ea=(5262.22,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C4H3 => IC3H7 + C4H4""", ) entry( - index = 1164, + index = 1157, label = "C3H8 + C6H5 => IC3H7 + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(7.4e+07,'cm^3/(mol*s)'), n=1, Ea=(2064.96,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.4e+07,'cm^3/(mol*s)'), n=1, Ea=(2064.96,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C6H5 => IC3H7 + C6H6""", ) entry( - index = 1165, + index = 1158, label = "C3H8 + C5H5 => IC3H7 + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(68000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(68000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C5H5 => IC3H7 + C5H6""", ) entry( - index = 1166, + index = 1159, label = "CH2OH + C3H8 => CH3OH + IC3H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(56600,'cm^3/(mol*s)'), n=2, Ea=(10225.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(56600,'cm^3/(mol*s)'), n=2, Ea=(10225.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C3H8 => CH3OH + IC3H7""", ) entry( - index = 1167, + index = 1160, label = "HCO + C3H8 => CH2O + IC3H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(252000,'cm^3/(mol*s)'), n=2, Ea=(12284.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(252000,'cm^3/(mol*s)'), n=2, Ea=(12284.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C3H8 => CH2O + IC3H7""", ) entry( - index = 1168, + index = 1161, label = "CH3CO + C3H8 => CH3CHO + IC3H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(270000,'cm^3/(mol*s)'), n=2, Ea=(13984.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(270000,'cm^3/(mol*s)'), n=2, Ea=(13984.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C3H8 => CH3CHO + IC3H7""", ) entry( - index = 1169, + index = 1162, label = "CH2CHO + C3H8 => CH3CHO + IC3H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(46000,'cm^3/(mol*s)'), n=2, Ea=(11484.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(46000,'cm^3/(mol*s)'), n=2, Ea=(11484.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C3H8 => CH3CHO + IC3H7""", ) entry( - index = 1170, + index = 1163, label = "C3H8 + C3H3 => IC3H7 + C3H4-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(14065,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(14065,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + C3H3 => IC3H7 + C3H4-A""", ) entry( - index = 1171, + index = 1164, label = "HCCO + C3H8 => CH2CO + IC3H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(85600,'cm^3/(mol*s)'), n=2, Ea=(5264.96,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(85600,'cm^3/(mol*s)'), n=2, Ea=(5264.96,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C3H8 => CH2CO + IC3H7""", ) entry( - index = 1172, + index = 1165, label = "C2H3 + C3H6 => C2H4 + C3H5-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(203400,'cm^3/(mol*s)'), n=2, Ea=(4432.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(203400,'cm^3/(mol*s)'), n=2, Ea=(4432.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C3H6 => C2H4 + C3H5-A""", ) entry( - index = 1173, + index = 1166, label = "C3H6 + C3H5-S => C3H6 + C3H5-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H5-S => C3H6 + C3H5-A""", ) entry( - index = 1174, + index = 1167, label = "C3H6 + C3H5-T => C3H6 + C3H5-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H5-T => C3H6 + C3H5-A""", ) entry( - index = 1175, + index = 1168, label = "C3H6 + C4H71-4 => C3H5-A + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C4H71-4 => C3H5-A + C4H8-1""", ) entry( - index = 1176, + index = 1169, label = "C3H6 + C4H71-3 => C3H5-A + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C4H71-3 => C3H5-A + C4H8-2""", ) entry( - index = 1177, + index = 1170, label = "C3H6 + C4H3 => C3H5-A + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(122700,'cm^3/(mol*s)'), n=2, Ea=(5710.38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(122700,'cm^3/(mol*s)'), n=2, Ea=(5710.38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C4H3 => C3H5-A + C4H4""", ) entry( - index = 1178, + index = 1171, label = "C3H6 + C6H5 => C3H5-A + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.11e+08,'cm^3/(mol*s)'), n=1, Ea=(2532.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.11e+08,'cm^3/(mol*s)'), n=1, Ea=(2532.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C6H5 => C3H5-A + C6H6""", ) entry( - index = 1179, + index = 1172, label = "C3H6 + C5H5 => C3H5-A + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C5H5 => C3H5-A + C5H6""", ) entry( - index = 1180, + index = 1173, label = "CH2OH + C3H6 => CH3OH + C3H5-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(84900,'cm^3/(mol*s)'), n=2, Ea=(10410.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(84900,'cm^3/(mol*s)'), n=2, Ea=(10410.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C3H6 => CH3OH + C3H5-A""", ) entry( - index = 1181, + index = 1174, label = "HCO + C3H6 => CH2O + C3H5-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(12172.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(12172.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C3H6 => CH2O + C3H5-A""", ) entry( - index = 1182, + index = 1175, label = "CH3CO + C3H6 => CH3CHO + C3H5-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(405000,'cm^3/(mol*s)'), n=2, Ea=(13872.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(405000,'cm^3/(mol*s)'), n=2, Ea=(13872.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C3H6 => CH3CHO + C3H5-A""", ) entry( - index = 1183, + index = 1176, label = "CH2CHO + C3H6 => CH3CHO + C3H5-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(69000,'cm^3/(mol*s)'), n=2, Ea=(11372.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(69000,'cm^3/(mol*s)'), n=2, Ea=(11372.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C3H6 => CH3CHO + C3H5-A""", ) entry( - index = 1184, + index = 1177, label = "HCCO + C3H6 => CH2CO + C3H5-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(5732.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(5732.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C3H6 => CH2CO + C3H5-A""", ) entry( - index = 1185, + index = 1178, label = "C2H3 + C3H6 => C2H4 + C3H5-S", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(271200,'cm^3/(mol*s)'), n=2, Ea=(8811.51,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(271200,'cm^3/(mol*s)'), n=2, Ea=(8811.51,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C3H6 => C2H4 + C3H5-S""", ) entry( - index = 1186, + index = 1179, label = "C2H5 + C3H6 => C2H6 + C3H5-S", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(80000,'cm^3/(mol*s)'), n=2, Ea=(12862.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(80000,'cm^3/(mol*s)'), n=2, Ea=(12862.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C3H6 => C2H6 + C3H5-S""", ) entry( - index = 1187, + index = 1180, label = "NC3H7 + C3H6 => C3H8 + C3H5-S", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(12862.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(12862.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C3H6 => C3H8 + C3H5-S""", ) entry( - index = 1188, + index = 1181, label = "IC3H7 + C3H6 => C3H8 + C3H5-S", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(16662.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(16662.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C3H6 => C3H8 + C3H5-S""", ) entry( - index = 1189, + index = 1182, label = "C3H6 + C3H5-T => C3H6 + C3H5-S", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H5-T => C3H6 + C3H5-S""", ) entry( - index = 1190, + index = 1183, label = "C3H6 + C3H5-A => C3H6 + C3H5-S", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(215600,'cm^3/(mol*s)'), n=2, Ea=(20432.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(215600,'cm^3/(mol*s)'), n=2, Ea=(20432.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H5-A => C3H6 + C3H5-S""", ) entry( - index = 1191, + index = 1184, label = "C3H6 + C4H5 => C3H5-S + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(9558.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(9558.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C4H5 => C3H5-S + C4H6""", ) entry( - index = 1192, + index = 1185, label = "C3H6 + C4H71-4 => C3H5-S + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C4H71-4 => C3H5-S + C4H8-1""", ) entry( - index = 1193, + index = 1186, label = "C3H6 + C4H71-3 => C3H5-S + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(136000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(136000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C4H71-3 => C3H5-S + C4H8-2""", ) entry( - index = 1194, + index = 1187, label = "C3H6 + C4H3 => C3H5-S + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(163600,'cm^3/(mol*s)'), n=2, Ea=(10464.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(163600,'cm^3/(mol*s)'), n=2, Ea=(10464.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C4H3 => C3H5-S + C4H4""", ) entry( - index = 1195, + index = 1188, label = "C3H6 + C6H5 => C3H5-S + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.48e+08,'cm^3/(mol*s)'), n=1, Ea=(5707.64,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.48e+08,'cm^3/(mol*s)'), n=1, Ea=(5707.64,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C6H5 => C3H5-S + C6H6""", ) entry( - index = 1196, + index = 1189, label = "C3H6 + C5H5 => C3H5-S + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(136000,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(136000,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C5H5 => C3H5-S + C5H6""", ) entry( - index = 1197, + index = 1190, label = "CH3O + C3H6 => CH3OH + C3H5-S", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(171200,'cm^3/(mol*s)'), n=2, Ea=(6352.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(171200,'cm^3/(mol*s)'), n=2, Ea=(6352.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C3H6 => CH3OH + C3H5-S""", ) entry( - index = 1198, + index = 1191, label = "CH2OH + C3H6 => CH3OH + C3H5-S", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(113200,'cm^3/(mol*s)'), n=2, Ea=(17013.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(113200,'cm^3/(mol*s)'), n=2, Ea=(17013.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C3H6 => CH3OH + C3H5-S""", ) entry( - index = 1199, + index = 1192, label = "CH3CO + C3H6 => CH3CHO + C3H5-S", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(540000,'cm^3/(mol*s)'), n=2, Ea=(22055.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(540000,'cm^3/(mol*s)'), n=2, Ea=(22055.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C3H6 => CH3CHO + C3H5-S""", ) entry( - index = 1200, + index = 1193, label = "CH2CHO + C3H6 => CH3CHO + C3H5-S", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(92000,'cm^3/(mol*s)'), n=2, Ea=(19174.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(92000,'cm^3/(mol*s)'), n=2, Ea=(19174.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C3H6 => CH3CHO + C3H5-S""", ) entry( - index = 1201, + index = 1194, label = "C3H6 + C3H3 => C3H5-S + C3H4-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(20790,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(20790,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H3 => C3H5-S + C3H4-A""", ) entry( - index = 1202, + index = 1195, label = "HCCO + C3H6 => CH2CO + C3H5-S", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(171200,'cm^3/(mol*s)'), n=2, Ea=(10421.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(171200,'cm^3/(mol*s)'), n=2, Ea=(10421.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C3H6 => CH2CO + C3H5-S""", ) entry( - index = 1203, + index = 1196, label = "C2H3 + C3H6 => C2H4 + C3H5-T", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(94920,'cm^3/(mol*s)'), n=2, Ea=(8811.51,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(94920,'cm^3/(mol*s)'), n=2, Ea=(8811.51,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C3H6 => C2H4 + C3H5-T""", ) entry( - index = 1204, + index = 1197, label = "C2H5 + C3H6 => C2H6 + C3H5-T", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2, Ea=(12862.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2, Ea=(12862.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C3H6 => C2H6 + C3H5-T""", ) entry( - index = 1205, + index = 1198, label = "NC3H7 + C3H6 => C3H8 + C3H5-T", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(18900,'cm^3/(mol*s)'), n=2, Ea=(12862.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(18900,'cm^3/(mol*s)'), n=2, Ea=(12862.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C3H6 => C3H8 + C3H5-T""", ) entry( - index = 1206, + index = 1199, label = "IC3H7 + C3H6 => C3H8 + C3H5-T", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(18900,'cm^3/(mol*s)'), n=2, Ea=(16662.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(18900,'cm^3/(mol*s)'), n=2, Ea=(16662.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C3H6 => C3H8 + C3H5-T""", ) entry( - index = 1207, + index = 1200, label = "C3H6 + C3H5-S => C3H6 + C3H5-T", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(37800,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(37800,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H5-S => C3H6 + C3H5-T""", ) entry( - index = 1208, + index = 1201, label = "C3H6 + C3H5-A => C3H6 + C3H5-T", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(75460,'cm^3/(mol*s)'), n=2, Ea=(20432.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(75460,'cm^3/(mol*s)'), n=2, Ea=(20432.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H5-A => C3H6 + C3H5-T""", ) entry( - index = 1209, + index = 1202, label = "C3H6 + C4H5 => C3H5-T + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(37800,'cm^3/(mol*s)'), n=2, Ea=(9558.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(37800,'cm^3/(mol*s)'), n=2, Ea=(9558.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C4H5 => C3H5-T + C4H6""", ) entry( - index = 1210, + index = 1203, label = "C3H6 + C4H71-4 => C3H5-T + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(18900,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(18900,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C4H71-4 => C3H5-T + C4H8-1""", ) entry( - index = 1211, + index = 1204, label = "C3H6 + C4H71-3 => C3H5-T + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C4H71-3 => C3H5-T + C4H8-2""", ) entry( - index = 1212, + index = 1205, label = "C3H6 + C4H3 => C3H5-T + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(57260,'cm^3/(mol*s)'), n=2, Ea=(10464.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(57260,'cm^3/(mol*s)'), n=2, Ea=(10464.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C4H3 => C3H5-T + C4H4""", ) entry( - index = 1213, + index = 1206, label = "C3H6 + C6H5 => C3H5-T + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(5.18e+07,'cm^3/(mol*s)'), n=1, Ea=(5707.64,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.18e+07,'cm^3/(mol*s)'), n=1, Ea=(5707.64,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C6H5 => C3H5-T + C6H6""", ) entry( - index = 1214, + index = 1207, label = "C3H6 + C5H5 => C3H5-T + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C5H5 => C3H5-T + C5H6""", ) entry( - index = 1215, + index = 1208, label = "CH3O + C3H6 => CH3OH + C3H5-T", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(59920,'cm^3/(mol*s)'), n=2, Ea=(6352.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(59920,'cm^3/(mol*s)'), n=2, Ea=(6352.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C3H6 => CH3OH + C3H5-T""", ) entry( - index = 1216, + index = 1209, label = "CH2OH + C3H6 => CH3OH + C3H5-T", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(39620,'cm^3/(mol*s)'), n=2, Ea=(17013.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(39620,'cm^3/(mol*s)'), n=2, Ea=(17013.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C3H6 => CH3OH + C3H5-T""", ) entry( - index = 1217, + index = 1210, label = "CH3CO + C3H6 => CH3CHO + C3H5-T", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(22055.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(22055.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C3H6 => CH3CHO + C3H5-T""", ) entry( - index = 1218, + index = 1211, label = "CH2CHO + C3H6 => CH3CHO + C3H5-T", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(32200,'cm^3/(mol*s)'), n=2, Ea=(19174.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(32200,'cm^3/(mol*s)'), n=2, Ea=(19174.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C3H6 => CH3CHO + C3H5-T""", ) entry( - index = 1219, + index = 1212, label = "C3H6 + C3H3 => C3H5-T + C3H4-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(37800,'cm^3/(mol*s)'), n=2, Ea=(20790,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(37800,'cm^3/(mol*s)'), n=2, Ea=(20790,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C3H3 => C3H5-T + C3H4-A""", ) entry( - index = 1220, + index = 1213, label = "HCCO + C3H6 => CH2CO + C3H5-T", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(59920,'cm^3/(mol*s)'), n=2, Ea=(10421.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(59920,'cm^3/(mol*s)'), n=2, Ea=(10421.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C3H6 => CH2CO + C3H5-T""", ) entry( - index = 1221, + index = 1214, label = "C2H3 + C3H4-A => C2H4 + C3H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(4.068e+06,'cm^3/(mol*s)'), n=2, Ea=(10543,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.068e+06,'cm^3/(mol*s)'), n=2, Ea=(10543,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C3H4-A => C2H4 + C3H3""", ) entry( - index = 1222, + index = 1215, label = "C2H5 + C3H4-A => C2H6 + C3H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(13545.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(13545.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C3H4-A => C2H6 + C3H3""", ) entry( - index = 1223, + index = 1216, label = "NC3H7 + C3H4-A => C3H8 + C3H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(13545.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(13545.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C3H4-A => C3H8 + C3H3""", ) entry( - index = 1224, + index = 1217, label = "IC3H7 + C3H4-A => C3H8 + C3H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(17345.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(17345.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C3H4-A => C3H8 + C3H3""", ) entry( - index = 1225, + index = 1218, label = "C3H5-S + C3H4-A => C3H6 + C3H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + C3H4-A => C3H6 + C3H3""", ) entry( - index = 1226, + index = 1219, label = "C3H5-T + C3H4-A => C3H6 + C3H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + C3H4-A => C3H6 + C3H3""", ) entry( - index = 1227, + index = 1220, label = "C3H4-A + C4H71-4 => C3H3 + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + C4H71-4 => C3H3 + C4H8-1""", ) entry( - index = 1228, + index = 1221, label = "C3H4-A + C4H71-3 => C3H3 + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.04e+06,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.04e+06,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + C4H71-3 => C3H3 + C4H8-2""", ) entry( - index = 1229, + index = 1222, label = "C3H4-A + IC4H7 => C3H3 + IC4H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + IC4H7 => C3H3 + IC4H8""", ) entry( - index = 1230, + index = 1223, label = "C3H4-A + C4H3 => C3H3 + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(2.454e+06,'cm^3/(mol*s)'), n=2, Ea=(12122.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.454e+06,'cm^3/(mol*s)'), n=2, Ea=(12122.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + C4H3 => C3H3 + C4H4""", ) entry( - index = 1231, + index = 1224, label = "C3H4-A + C6H5 => C3H3 + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(2.22e+09,'cm^3/(mol*s)'), n=1, Ea=(7439.11,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.22e+09,'cm^3/(mol*s)'), n=1, Ea=(7439.11,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + C6H5 => C3H3 + C6H6""", ) entry( - index = 1232, + index = 1225, label = "C3H4-A + C5H5 => C3H3 + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(2.04e+06,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.04e+06,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-A + C5H5 => C3H3 + C5H6""", ) entry( - index = 1233, + index = 1226, label = "O + C3H4-A => OH + C3H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.41e+08,'cm^3/(mol*s)'), n=2, Ea=(8057.53,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.41e+08,'cm^3/(mol*s)'), n=2, Ea=(8057.53,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H4-A => OH + C3H3""", ) entry( - index = 1234, + index = 1227, label = "CH3O + C3H4-A => CH3OH + C3H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(2.568e+06,'cm^3/(mol*s)'), n=2, Ea=(7035.56,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.568e+06,'cm^3/(mol*s)'), n=2, Ea=(7035.56,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C3H4-A => CH3OH + C3H3""", ) entry( - index = 1235, + index = 1228, label = "CH2OH + C3H4-A => CH3OH + C3H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.698e+06,'cm^3/(mol*s)'), n=2, Ea=(17696.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.698e+06,'cm^3/(mol*s)'), n=2, Ea=(17696.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C3H4-A => CH3OH + C3H3""", ) entry( - index = 1236, + index = 1229, label = "HCO + C3H4-A => CH2O + C3H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(7.56e+06,'cm^3/(mol*s)'), n=2, Ea=(19686.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.56e+06,'cm^3/(mol*s)'), n=2, Ea=(19686.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C3H4-A => CH2O + C3H3""", ) entry( - index = 1237, + index = 1230, label = "CH3CO + C3H4-A => CH3CHO + C3H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(8.1e+06,'cm^3/(mol*s)'), n=2, Ea=(21640.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.1e+06,'cm^3/(mol*s)'), n=2, Ea=(21640.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C3H4-A => CH3CHO + C3H3""", ) entry( - index = 1238, + index = 1231, label = "CH2CHO + C3H4-A => CH3CHO + C3H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.38e+06,'cm^3/(mol*s)'), n=2, Ea=(18760.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.38e+06,'cm^3/(mol*s)'), n=2, Ea=(18760.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C3H4-A => CH3CHO + C3H3""", ) entry( - index = 1239, + index = 1232, label = "HCCO + C3H4-A => CH2CO + C3H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(2.568e+06,'cm^3/(mol*s)'), n=2, Ea=(12152.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.568e+06,'cm^3/(mol*s)'), n=2, Ea=(12152.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C3H4-A => CH2CO + C3H3""", ) entry( - index = 1240, + index = 1233, label = "C2H5 + C3H4-P => C2H6 + C3H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(13545.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(13545.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C3H4-P => C2H6 + C3H3""", ) entry( - index = 1241, + index = 1234, label = "NC3H7 + C3H4-P => C3H8 + C3H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(13545.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(13545.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C3H4-P => C3H8 + C3H3""", ) entry( - index = 1242, + index = 1235, label = "IC3H7 + C3H4-P => C3H8 + C3H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(17345.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(17345.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C3H4-P => C3H8 + C3H3""", ) entry( - index = 1243, + index = 1236, label = "C3H5-S + C3H4-P => C3H6 + C3H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + C3H4-P => C3H6 + C3H3""", ) entry( - index = 1244, + index = 1237, label = "C3H5-T + C3H4-P => C3H6 + C3H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + C3H4-P => C3H6 + C3H3""", ) entry( - index = 1245, + index = 1238, label = "C3H4-P + C4H5 => C3H3 + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=2, Ea=(11290,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=2, Ea=(11290,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C4H5 => C3H3 + C4H6""", ) entry( - index = 1246, + index = 1239, label = "C3H4-P + C4H71-4 => C3H3 + C4H8-1", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C4H71-4 => C3H3 + C4H8-1""", ) entry( - index = 1247, + index = 1240, label = "C3H4-P + C4H71-3 => C3H3 + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.04e+06,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.04e+06,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C4H71-3 => C3H3 + C4H8-2""", ) entry( - index = 1248, + index = 1241, label = "C3H4-P + IC4H7 => C3H3 + IC4H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + IC4H7 => C3H3 + IC4H8""", ) entry( - index = 1249, + index = 1242, label = "C3H4-P + C4H3 => C3H3 + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.454e+06,'cm^3/(mol*s)'), n=2, Ea=(12122.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.454e+06,'cm^3/(mol*s)'), n=2, Ea=(12122.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C4H3 => C3H3 + C4H4""", ) entry( - index = 1250, + index = 1243, label = "C3H4-P + C6H5 => C3H3 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.22e+09,'cm^3/(mol*s)'), n=1, Ea=(7439.11,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.22e+09,'cm^3/(mol*s)'), n=1, Ea=(7439.11,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C6H5 => C3H3 + C6H6""", ) entry( - index = 1251, + index = 1244, label = "C3H4-P + C5H5 => C3H3 + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.04e+06,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.04e+06,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H4-P + C5H5 => C3H3 + C5H6""", ) entry( - index = 1252, + index = 1245, label = "CH3O + C3H4-P => CH3OH + C3H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.568e+06,'cm^3/(mol*s)'), n=2, Ea=(7035.56,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.568e+06,'cm^3/(mol*s)'), n=2, Ea=(7035.56,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C3H4-P => CH3OH + C3H3""", ) entry( - index = 1253, + index = 1246, label = "CH2OH + C3H4-P => CH3OH + C3H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.698e+06,'cm^3/(mol*s)'), n=2, Ea=(17696.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.698e+06,'cm^3/(mol*s)'), n=2, Ea=(17696.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C3H4-P => CH3OH + C3H3""", ) entry( - index = 1254, + index = 1247, label = "HCO + C3H4-P => CH2O + C3H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.56e+06,'cm^3/(mol*s)'), n=2, Ea=(19686.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.56e+06,'cm^3/(mol*s)'), n=2, Ea=(19686.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C3H4-P => CH2O + C3H3""", ) entry( - index = 1255, + index = 1248, label = "CH3CO + C3H4-P => CH3CHO + C3H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8.1e+06,'cm^3/(mol*s)'), n=2, Ea=(21640.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.1e+06,'cm^3/(mol*s)'), n=2, Ea=(21640.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C3H4-P => CH3CHO + C3H3""", ) entry( - index = 1256, + index = 1249, label = "CH2CHO + C3H4-P => CH3CHO + C3H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.38e+06,'cm^3/(mol*s)'), n=2, Ea=(18760.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.38e+06,'cm^3/(mol*s)'), n=2, Ea=(18760.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C3H4-P => CH3CHO + C3H3""", ) entry( - index = 1257, + index = 1250, label = "HCCO + C3H4-P => CH2CO + C3H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.568e+06,'cm^3/(mol*s)'), n=2, Ea=(12152.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.568e+06,'cm^3/(mol*s)'), n=2, Ea=(12152.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C3H4-P => CH2CO + C3H3""", ) entry( - index = 1258, + index = 1251, label = "H2O + C5H5 => OH + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2, Ea=(27861.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2, Ea=(27861.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O + C5H5 => OH + C5H6""", ) entry( - index = 1259, + index = 1252, label = "H2O + HCCO => OH + CH2CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(428000,'cm^3/(mol*s)'), n=2, Ea=(12957.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(428000,'cm^3/(mol*s)'), n=2, Ea=(12957.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O + HCCO => OH + CH2CO""", ) entry( - index = 1260, + index = 1253, label = "H2O2 + C2H3 => HO2 + C2H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(54240,'cm^3/(mol*s)'), n=2, Ea=(837.96,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54240,'cm^3/(mol*s)'), n=2, Ea=(837.96,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + C2H3 => HO2 + C2H4""", ) entry( - index = 1261, + index = 1254, label = "H2O2 + C4H3 => HO2 + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(32720,'cm^3/(mol*s)'), n=2, Ea=(1884.38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(32720,'cm^3/(mol*s)'), n=2, Ea=(1884.38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + C4H3 => HO2 + C4H4""", ) entry( - index = 1262, + index = 1255, label = "H2O2 + C5H5 => HO2 + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(27200,'cm^3/(mol*s)'), n=2, Ea=(8664.51,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27200,'cm^3/(mol*s)'), n=2, Ea=(8664.51,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + C5H5 => HO2 + C5H6""", ) entry( - index = 1263, + index = 1256, label = "H2O2 + CH2CHO => HO2 + CH3CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(18400,'cm^3/(mol*s)'), n=2, Ea=(6187.19,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(18400,'cm^3/(mol*s)'), n=2, Ea=(6187.19,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + CH2CHO => HO2 + CH3CHO""", ) entry( - index = 1264, + index = 1257, label = "H2O2 + HCCO => HO2 + CH2CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(34240,'cm^3/(mol*s)'), n=2, Ea=(1926.22,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(34240,'cm^3/(mol*s)'), n=2, Ea=(1926.22,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + HCCO => HO2 + CH2CO""", ) entry( - index = 1265, + index = 1258, label = "CH2O + C2H5 => HCO + C2H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(160000,'cm^3/(mol*s)'), n=2, Ea=(5307.96,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(160000,'cm^3/(mol*s)'), n=2, Ea=(5307.96,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + C2H5 => HCO + C2H6""", ) entry( - index = 1266, + index = 1259, label = "CH2O + NC3H7 => HCO + C3H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(5307.96,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(5307.96,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + NC3H7 => HCO + C3H8""", ) entry( - index = 1267, + index = 1260, label = "CH2O + IC3H7 => HCO + C3H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(8364.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(8364.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + IC3H7 => HCO + C3H8""", ) entry( - index = 1268, + index = 1261, label = "CH2O + C3H5-A => HCO + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(431200,'cm^3/(mol*s)'), n=2, Ea=(10972.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(431200,'cm^3/(mol*s)'), n=2, Ea=(10972.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + C3H5-A => HCO + C3H6""", ) entry( - index = 1269, + index = 1262, label = "CH2O + C4H5 => HCO + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(3500.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(3500.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + C4H5 => HCO + C4H6""", ) entry( - index = 1270, + index = 1263, label = "CH2O + C4H71-4 => HCO + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(5032.93,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(5032.93,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + C4H71-4 => HCO + C4H8-1""", ) entry( - index = 1271, + index = 1264, label = "CH2O + C4H71-3 => HCO + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + C4H71-3 => HCO + C4H8-2""", ) entry( - index = 1272, + index = 1265, label = "CH2O + IC4H7 => HCO + IC4H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + IC4H7 => HCO + IC4H8""", ) entry( - index = 1273, + index = 1266, label = "CH2O + C4H3 => HCO + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(327200,'cm^3/(mol*s)'), n=2, Ea=(4142.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(327200,'cm^3/(mol*s)'), n=2, Ea=(4142.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + C4H3 => HCO + C4H4""", ) entry( - index = 1274, + index = 1267, label = "CH2O + C5H5 => HCO + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + C5H5 => HCO + C5H6""", ) entry( - index = 1275, + index = 1268, label = "CH2O + CH3CO => HCO + CH3CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.08e+06,'cm^3/(mol*s)'), n=2, Ea=(12020.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.08e+06,'cm^3/(mol*s)'), n=2, Ea=(12020.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CH3CO => HCO + CH3CHO""", ) entry( - index = 1276, + index = 1269, label = "CH2O + CH2CHO => HCO + CH3CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(184000,'cm^3/(mol*s)'), n=2, Ea=(9611.63,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(184000,'cm^3/(mol*s)'), n=2, Ea=(9611.63,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CH2CHO => HCO + CH3CHO""", ) entry( - index = 1277, + index = 1270, label = "CH2O + C3H3 => HCO + C3H4-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(12586.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(12586.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + C3H3 => HCO + C3H4-A""", ) entry( - index = 1278, + index = 1271, label = "CH2O + HCCO => HCO + CH2CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(342400,'cm^3/(mol*s)'), n=2, Ea=(4161.68,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(342400,'cm^3/(mol*s)'), n=2, Ea=(4161.68,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + HCCO => HCO + CH2CO""", ) entry( - index = 1279, + index = 1272, label = "CH3OH + C3H5-S => CH3O + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C3H5-S => CH3O + C3H6""", ) entry( - index = 1280, + index = 1273, label = "CH3OH + C3H5-T => CH3O + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C3H5-T => CH3O + C3H6""", ) entry( - index = 1281, + index = 1274, label = "CH3OH + C4H5 => CH3O + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(5052.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(5052.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C4H5 => CH3O + C4H6""", ) entry( - index = 1282, + index = 1275, label = "CH3OH + C4H3 => CH3O + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(40900,'cm^3/(mol*s)'), n=2, Ea=(5894.94,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40900,'cm^3/(mol*s)'), n=2, Ea=(5894.94,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C4H3 => CH3O + C4H4""", ) entry( - index = 1283, + index = 1276, label = "CH3OH + C6H5 => CH3O + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(3.7e+07,'cm^3/(mol*s)'), n=1, Ea=(2019.99,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+07,'cm^3/(mol*s)'), n=1, Ea=(2019.99,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C6H5 => CH3O + C6H6""", ) entry( - index = 1284, + index = 1277, label = "CH3OH + C5H5 => CH3O + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(34000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(34000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C5H5 => CH3O + C5H6""", ) entry( - index = 1285, + index = 1278, label = "CH3OH + CH3CO => CH3O + CH3CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(135000,'cm^3/(mol*s)'), n=2, Ea=(17522,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(135000,'cm^3/(mol*s)'), n=2, Ea=(17522,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH3CO => CH3O + CH3CHO""", ) entry( - index = 1286, + index = 1279, label = "CH3OH + CH2CHO => CH3O + CH3CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(23000,'cm^3/(mol*s)'), n=2, Ea=(14872,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(23000,'cm^3/(mol*s)'), n=2, Ea=(14872,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH2CHO => CH3O + CH3CHO""", ) entry( - index = 1287, + index = 1280, label = "CH3OH + C3H3 => CH3O + C3H4-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(15235.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(15235.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C3H3 => CH3O + C3H4-A""", ) entry( - index = 1288, + index = 1281, label = "CH3OH + HCCO => CH3O + CH2CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(42800,'cm^3/(mol*s)'), n=2, Ea=(5816.99,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(42800,'cm^3/(mol*s)'), n=2, Ea=(5816.99,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + HCCO => CH3O + CH2CO""", ) entry( - index = 1289, + index = 1282, label = "CH3OH + C2H3 => CH2OH + C2H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(203400,'cm^3/(mol*s)'), n=2, Ea=(6355.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(203400,'cm^3/(mol*s)'), n=2, Ea=(6355.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C2H3 => CH2OH + C2H4""", ) entry( - index = 1290, + index = 1283, label = "CH3OH + C2H5 => CH2OH + C2H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(60000,'cm^3/(mol*s)'), n=2, Ea=(9335,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(60000,'cm^3/(mol*s)'), n=2, Ea=(9335,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C2H5 => CH2OH + C2H6""", ) entry( - index = 1291, + index = 1284, label = "CH3OH + NC3H7 => CH2OH + C3H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(9335,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(9335,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + NC3H7 => CH2OH + C3H8""", ) entry( - index = 1292, + index = 1285, label = "CH3OH + IC3H7 => CH2OH + C3H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(12771.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(12771.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + IC3H7 => CH2OH + C3H8""", ) entry( - index = 1293, + index = 1286, label = "CH3OH + C3H5-S => CH2OH + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C3H5-S => CH2OH + C3H6""", ) entry( - index = 1294, + index = 1287, label = "CH3OH + C3H5-T => CH2OH + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C3H5-T => CH2OH + C3H6""", ) entry( - index = 1295, + index = 1288, label = "CH3OH + C3H5-A => CH2OH + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(161700,'cm^3/(mol*s)'), n=2, Ea=(15810.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(161700,'cm^3/(mol*s)'), n=2, Ea=(15810.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C3H5-A => CH2OH + C3H6""", ) entry( - index = 1296, + index = 1289, label = "CH3OH + C4H5 => CH2OH + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(7013.68,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(7013.68,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C4H5 => CH2OH + C4H6""", ) entry( - index = 1297, + index = 1290, label = "CH3OH + C4H71-4 => CH2OH + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C4H71-4 => CH2OH + C4H8-1""", ) entry( - index = 1298, + index = 1291, label = "CH3OH + C4H71-3 => CH2OH + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C4H71-3 => CH2OH + C4H8-2""", ) entry( - index = 1299, + index = 1292, label = "CH3OH + IC4H7 => CH2OH + IC4H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + IC4H7 => CH2OH + IC4H8""", ) entry( - index = 1300, + index = 1293, label = "CH3OH + C4H3 => CH2OH + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(122700,'cm^3/(mol*s)'), n=2, Ea=(7773.04,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(122700,'cm^3/(mol*s)'), n=2, Ea=(7773.04,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C4H3 => CH2OH + C4H4""", ) entry( - index = 1301, + index = 1294, label = "CH3OH + C6H5 => CH2OH + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.11e+08,'cm^3/(mol*s)'), n=1, Ea=(3980.95,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.11e+08,'cm^3/(mol*s)'), n=1, Ea=(3980.95,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C6H5 => CH2OH + C6H6""", ) entry( - index = 1302, + index = 1295, label = "CH3OH + C5H5 => CH2OH + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C5H5 => CH2OH + C5H6""", ) entry( - index = 1303, + index = 1296, label = "CH3OH + CH3CO => CH2OH + CH3CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(405000,'cm^3/(mol*s)'), n=2, Ea=(17052.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(405000,'cm^3/(mol*s)'), n=2, Ea=(17052.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH3CO => CH2OH + CH3CHO""", ) entry( - index = 1304, + index = 1297, label = "CH3OH + CH2CHO => CH2OH + CH3CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(69000,'cm^3/(mol*s)'), n=2, Ea=(14402.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(69000,'cm^3/(mol*s)'), n=2, Ea=(14402.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH2CHO => CH2OH + CH3CHO""", ) entry( - index = 1305, + index = 1298, label = "CH3OH + C3H3 => CH2OH + C3H4-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(17196.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(17196.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + C3H3 => CH2OH + C3H4-A""", ) entry( - index = 1306, + index = 1299, label = "CH3OH + HCCO => CH2OH + CH2CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(7777.95,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(7777.95,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + HCCO => CH2OH + CH2CO""", ) entry( - index = 1307, + index = 1300, label = "CH3 + CH3CHO => CH4 + CH3CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(180000,'cm^3/(mol*s)'), n=2, Ea=(4197.02,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(180000,'cm^3/(mol*s)'), n=2, Ea=(4197.02,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3CHO => CH4 + CH3CO""", ) entry( - index = 1308, + index = 1301, label = "C2H3 + CH3CHO => C2H4 + CH3CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(406800,'cm^3/(mol*s)'), n=2, Ea=(3190.32,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(406800,'cm^3/(mol*s)'), n=2, Ea=(3190.32,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH3CHO => C2H4 + CH3CO""", ) entry( - index = 1309, + index = 1302, label = "C2H5 + CH3CHO => C2H6 + CH3CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2, Ea=(5408.29,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2, Ea=(5408.29,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CH3CHO => C2H6 + CH3CO""", ) entry( - index = 1310, + index = 1303, label = "CH3CHO + NC3H7 => CH3CO + C3H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(5408.29,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(5408.29,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + NC3H7 => CH3CO + C3H8""", ) entry( - index = 1311, + index = 1304, label = "CH3CHO + IC3H7 => CH3CO + C3H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(8464.73,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(8464.73,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + IC3H7 => CH3CO + C3H8""", ) entry( - index = 1312, + index = 1305, label = "CH3CHO + C3H5-S => CH3CO + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C3H5-S => CH3CO + C3H6""", ) entry( - index = 1313, + index = 1306, label = "CH3CHO + C3H5-T => CH3CO + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C3H5-T => CH3CO + C3H6""", ) entry( - index = 1314, + index = 1307, label = "CH3CHO + C3H5-A => CH3CO + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(323400,'cm^3/(mol*s)'), n=2, Ea=(10972.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(323400,'cm^3/(mol*s)'), n=2, Ea=(10972.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C3H5-A => CH3CO + C3H6""", ) entry( - index = 1315, + index = 1308, label = "CH3CHO + C4H5 => CH3CO + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(3755.13,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(3755.13,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C4H5 => CH3CO + C4H6""", ) entry( - index = 1316, + index = 1309, label = "CH3CHO + C4H71-4 => CH3CO + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(5032.93,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(5032.93,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C4H71-4 => CH3CO + C4H8-1""", ) entry( - index = 1317, + index = 1310, label = "CH3CHO + C4H71-3 => CH3CO + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(204000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(204000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C4H71-3 => CH3CO + C4H8-2""", ) entry( - index = 1318, + index = 1311, label = "CH3CHO + IC4H7 => CH3CO + IC4H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + IC4H7 => CH3CO + IC4H8""", ) entry( - index = 1319, + index = 1312, label = "CH3CHO + C4H3 => CH3CO + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(245400,'cm^3/(mol*s)'), n=2, Ea=(4386.08,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(245400,'cm^3/(mol*s)'), n=2, Ea=(4386.08,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C4H3 => CH3CO + C4H4""", ) entry( - index = 1320, + index = 1313, label = "CH3CHO + C6H5 => CH3CO + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(2.22e+08,'cm^3/(mol*s)'), n=1, Ea=(1578.57,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.22e+08,'cm^3/(mol*s)'), n=1, Ea=(1578.57,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C6H5 => CH3CO + C6H6""", ) entry( - index = 1321, + index = 1314, label = "CH3CHO + C5H5 => CH3CO + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(204000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(204000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C5H5 => CH3CO + C5H6""", ) entry( - index = 1322, + index = 1315, label = "CH3O + CH3CHO => CH3OH + CH3CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(256800,'cm^3/(mol*s)'), n=2, Ea=(521.98,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(256800,'cm^3/(mol*s)'), n=2, Ea=(521.98,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH3CHO => CH3OH + CH3CO""", ) entry( - index = 1323, + index = 1316, label = "CH2OH + CH3CHO => CH3OH + CH3CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(169800,'cm^3/(mol*s)'), n=2, Ea=(8752.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(169800,'cm^3/(mol*s)'), n=2, Ea=(8752.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CH3CHO => CH3OH + CH3CO""", ) entry( - index = 1324, + index = 1317, label = "HCO + CH3CHO => CH2O + CH3CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(756000,'cm^3/(mol*s)'), n=2, Ea=(10320.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(756000,'cm^3/(mol*s)'), n=2, Ea=(10320.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH3CHO => CH2O + CH3CO""", ) entry( - index = 1325, + index = 1318, label = "CH3CHO + CH2CHO => CH3CHO + CH3CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(138000,'cm^3/(mol*s)'), n=2, Ea=(9550.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(138000,'cm^3/(mol*s)'), n=2, Ea=(9550.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + CH2CHO => CH3CHO + CH3CO""", ) entry( - index = 1326, + index = 1319, label = "CH3CHO + C3H3 => CH3CO + C3H4-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(12840.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(12840.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C3H3 => CH3CO + C3H4-A""", ) entry( - index = 1327, + index = 1320, label = "CH3CHO + HCCO => CH3CO + CH2CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(256800,'cm^3/(mol*s)'), n=2, Ea=(4416.11,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(256800,'cm^3/(mol*s)'), n=2, Ea=(4416.11,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + HCCO => CH3CO + CH2CO""", ) entry( - index = 1328, + index = 1321, label = "CH3 + CH3CHO => CH4 + CH2CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(90000,'cm^3/(mol*s)'), n=2, Ea=(7760.15,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(90000,'cm^3/(mol*s)'), n=2, Ea=(7760.15,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3CHO => CH4 + CH2CHO""", ) entry( - index = 1329, + index = 1322, label = "C2H3 + CH3CHO => C2H4 + CH2CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(203400,'cm^3/(mol*s)'), n=2, Ea=(6569.89,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(203400,'cm^3/(mol*s)'), n=2, Ea=(6569.89,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH3CHO => C2H4 + CH2CHO""", ) entry( - index = 1330, + index = 1323, label = "C2H5 + CH3CHO => C2H6 + CH2CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(60000,'cm^3/(mol*s)'), n=2, Ea=(9419.46,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(60000,'cm^3/(mol*s)'), n=2, Ea=(9419.46,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CH3CHO => C2H6 + CH2CHO""", ) entry( - index = 1331, + index = 1324, label = "CH3CHO + NC3H7 => CH2CHO + C3H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(9419.46,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(9419.46,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + NC3H7 => CH2CHO + C3H8""", ) entry( - index = 1332, + index = 1325, label = "CH3CHO + IC3H7 => CH2CHO + C3H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(12855.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(12855.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + IC3H7 => CH2CHO + C3H8""", ) entry( - index = 1333, + index = 1326, label = "CH3CHO + C3H5-S => CH2CHO + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C3H5-S => CH2CHO + C3H6""", ) entry( - index = 1334, + index = 1327, label = "CH3CHO + C3H5-T => CH2CHO + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C3H5-T => CH2CHO + C3H6""", ) entry( - index = 1335, + index = 1328, label = "CH3CHO + C3H5-A => CH2CHO + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(161700,'cm^3/(mol*s)'), n=2, Ea=(15810.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(161700,'cm^3/(mol*s)'), n=2, Ea=(15810.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C3H5-A => CH2CHO + C3H6""", ) entry( - index = 1336, + index = 1329, label = "CH3CHO + C4H5 => CH2CHO + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(7227.86,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(7227.86,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C4H5 => CH2CHO + C4H6""", ) entry( - index = 1337, + index = 1330, label = "CH3CHO + C4H71-4 => CH2CHO + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C4H71-4 => CH2CHO + C4H8-1""", ) entry( - index = 1338, + index = 1331, label = "CH3CHO + C4H71-3 => CH2CHO + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C4H71-3 => CH2CHO + C4H8-2""", ) entry( - index = 1339, + index = 1332, label = "CH3CHO + IC4H7 => CH2CHO + IC4H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + IC4H7 => CH2CHO + IC4H8""", ) entry( - index = 1340, + index = 1333, label = "CH3CHO + C4H3 => CH2CHO + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(122700,'cm^3/(mol*s)'), n=2, Ea=(7978.17,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(122700,'cm^3/(mol*s)'), n=2, Ea=(7978.17,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C4H3 => CH2CHO + C4H4""", ) entry( - index = 1341, + index = 1334, label = "CH3CHO + C6H5 => CH2CHO + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.11e+08,'cm^3/(mol*s)'), n=1, Ea=(4195.13,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.11e+08,'cm^3/(mol*s)'), n=1, Ea=(4195.13,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C6H5 => CH2CHO + C6H6""", ) entry( - index = 1342, + index = 1335, label = "CH3CHO + C5H5 => CH2CHO + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C5H5 => CH2CHO + C5H6""", ) entry( - index = 1343, + index = 1336, label = "O + CH3CHO => OH + CH2CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.05e+06,'cm^3/(mol*s)'), n=2, Ea=(4691.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.05e+06,'cm^3/(mol*s)'), n=2, Ea=(4691.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3CHO => OH + CH2CHO""", ) entry( - index = 1344, + index = 1337, label = "HO2 + CH3CHO => H2O2 + CH2CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(18964.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(18964.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3CHO => H2O2 + CH2CHO""", ) entry( - index = 1345, + index = 1338, label = "CH3O + CH3CHO => CH3OH + CH2CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(3702.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(3702.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH3CHO => CH3OH + CH2CHO""", ) entry( - index = 1346, + index = 1339, label = "CH2OH + CH3CHO => CH3OH + CH2CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(84900,'cm^3/(mol*s)'), n=2, Ea=(13176.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(84900,'cm^3/(mol*s)'), n=2, Ea=(13176.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CH3CHO => CH3OH + CH2CHO""", ) entry( - index = 1347, + index = 1340, label = "HCO + CH3CHO => CH2O + CH2CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(15200.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(15200.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH3CHO => CH2O + CH2CHO""", ) entry( - index = 1348, + index = 1341, label = "CH3CHO + CH3CO => CH3CHO + CH2CHO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(405000,'cm^3/(mol*s)'), n=2, Ea=(17001.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(405000,'cm^3/(mol*s)'), n=2, Ea=(17001.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + CH3CO => CH3CHO + CH2CHO""", ) entry( - index = 1349, + index = 1342, label = "CH3CHO + C3H3 => CH2CHO + C3H4-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(17410.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(17410.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + C3H3 => CH2CHO + C3H4-A""", ) entry( - index = 1350, + index = 1343, label = "CH3CHO + HCCO => CH2CHO + CH2CO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(7992.13,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(7992.13,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + HCCO => CH2CHO + CH2CO""", ) entry( - index = 1351, + index = 1344, label = "H + C2H5CHO => H2 + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.05e+07,'cm^3/(mol*s)'), n=2, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.05e+07,'cm^3/(mol*s)'), n=2, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H5CHO => H2 + RALD3""", ) entry( - index = 1352, + index = 1345, label = "CH3 + C2H5CHO => CH4 + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(105000,'cm^3/(mol*s)'), n=2, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(105000,'cm^3/(mol*s)'), n=2, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H5CHO => CH4 + RALD3""", ) entry( - index = 1353, + index = 1346, label = "C2H3 + C2H5CHO => C2H4 + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(237300,'cm^3/(mol*s)'), n=2, Ea=(3900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(237300,'cm^3/(mol*s)'), n=2, Ea=(3900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H5CHO => C2H4 + RALD3""", ) entry( - index = 1354, + index = 1347, label = "C2H5 + C2H5CHO => C2H6 + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(70000,'cm^3/(mol*s)'), n=2, Ea=(6700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(70000,'cm^3/(mol*s)'), n=2, Ea=(6700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H5CHO => C2H6 + RALD3""", ) entry( - index = 1355, + index = 1348, label = "NC3H7 + C2H5CHO => C3H8 + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(47250,'cm^3/(mol*s)'), n=2, Ea=(6700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47250,'cm^3/(mol*s)'), n=2, Ea=(6700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C2H5CHO => C3H8 + RALD3""", ) entry( - index = 1356, + index = 1349, label = "IC3H7 + C2H5CHO => C3H8 + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(47250,'cm^3/(mol*s)'), n=2, Ea=(9900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47250,'cm^3/(mol*s)'), n=2, Ea=(9900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C2H5CHO => C3H8 + RALD3""", ) entry( - index = 1357, + index = 1350, label = "C3H5-S + C2H5CHO => C3H6 + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(94500,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(94500,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + C2H5CHO => C3H6 + RALD3""", ) entry( - index = 1358, + index = 1351, label = "C3H5-T + C2H5CHO => C3H6 + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(94500,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(94500,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + C2H5CHO => C3H6 + RALD3""", ) entry( - index = 1359, + index = 1352, label = "C3H5-A + C2H5CHO => C3H6 + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(188650,'cm^3/(mol*s)'), n=2, Ea=(12800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(188650,'cm^3/(mol*s)'), n=2, Ea=(12800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C2H5CHO => C3H6 + RALD3""", ) entry( - index = 1360, + index = 1353, label = "C2H5CHO + C4H5 => RALD3 + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(94500,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(94500,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C4H5 => RALD3 + C4H6""", ) entry( - index = 1361, + index = 1354, label = "C2H5CHO + C4H71-4 => RALD3 + C4H8-1", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(47250,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47250,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C4H71-4 => RALD3 + C4H8-1""", ) entry( - index = 1362, + index = 1355, label = "C2H5CHO + C4H71-3 => RALD3 + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(119000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(119000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C4H71-3 => RALD3 + C4H8-2""", ) entry( - index = 1363, + index = 1356, label = "C2H5CHO + IC4H7 => RALD3 + IC4H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(94500,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(94500,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + IC4H7 => RALD3 + IC4H8""", ) entry( - index = 1364, + index = 1357, label = "C2H5CHO + C4H3 => RALD3 + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(143150,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(143150,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C4H3 => RALD3 + C4H4""", ) entry( - index = 1365, + index = 1358, label = "C2H5CHO + C6H5 => RALD3 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.295e+08,'cm^3/(mol*s)'), n=1, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.295e+08,'cm^3/(mol*s)'), n=1, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C6H5 => RALD3 + C6H6""", ) entry( - index = 1366, + index = 1359, label = "C2H5CHO + C5H5 => RALD3 + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(119000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(119000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C5H5 => RALD3 + C5H6""", ) entry( - index = 1367, + index = 1360, label = "O + C2H5CHO => OH + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8.225e+06,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.225e+06,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H5CHO => OH + RALD3""", ) entry( - index = 1368, + index = 1361, label = "O2 + C2H5CHO => HO2 + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5.95e+06,'cm^3/(mol*s)'), n=2, Ea=(44000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.95e+06,'cm^3/(mol*s)'), n=2, Ea=(44000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H5CHO => HO2 + RALD3""", ) entry( - index = 1369, + index = 1362, label = "CH3O + C2H5CHO => CH3OH + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(149800,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(149800,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C2H5CHO => CH3OH + RALD3""", ) entry( - index = 1370, + index = 1363, label = "CH2OH + C2H5CHO => CH3OH + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(99050,'cm^3/(mol*s)'), n=2, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(99050,'cm^3/(mol*s)'), n=2, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C2H5CHO => CH3OH + RALD3""", ) entry( - index = 1371, + index = 1364, label = "HCO + C2H5CHO => CH2O + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(441000,'cm^3/(mol*s)'), n=2, Ea=(12300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(441000,'cm^3/(mol*s)'), n=2, Ea=(12300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C2H5CHO => CH2O + RALD3""", ) entry( - index = 1372, + index = 1365, label = "CH3CO + C2H5CHO => CH3CHO + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(472500,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(472500,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C2H5CHO => CH3CHO + RALD3""", ) entry( - index = 1373, + index = 1366, label = "CH2CHO + C2H5CHO => CH3CHO + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(80500,'cm^3/(mol*s)'), n=2, Ea=(11500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(80500,'cm^3/(mol*s)'), n=2, Ea=(11500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C2H5CHO => CH3CHO + RALD3""", ) entry( - index = 1374, + index = 1367, label = "C3H3 + C2H5CHO => C3H4-A + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(94500,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(94500,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C2H5CHO => C3H4-A + RALD3""", ) entry( - index = 1375, + index = 1368, label = "HCCO + C2H5CHO => CH2CO + RALD3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(149800,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(149800,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C2H5CHO => CH2CO + RALD3""", ) entry( - index = 1376, + index = 1369, label = "C2H3 + C2H5CHO => CO + C2H5 + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(488160,'cm^3/(mol*s)'), n=2, Ea=(2479.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(488160,'cm^3/(mol*s)'), n=2, Ea=(2479.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H5CHO => CO + C2H5 + C2H4""", ) entry( - index = 1377, + index = 1370, label = "C2H5 + C2H5CHO => CO + C2H6 + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(144000,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(144000,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H5CHO => CO + C2H6 + C2H5""", ) entry( - index = 1378, + index = 1371, label = "NC3H7 + C2H5CHO => CO + C2H5 + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(97200,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(97200,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C2H5CHO => CO + C2H5 + C3H8""", ) entry( - index = 1379, + index = 1372, label = "IC3H7 + C2H5CHO => CO + C2H5 + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(97200,'cm^3/(mol*s)'), n=2, Ea=(8184.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(97200,'cm^3/(mol*s)'), n=2, Ea=(8184.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C2H5CHO => CO + C2H5 + C3H8""", ) entry( - index = 1380, + index = 1373, label = "C3H5-S + C2H5CHO => CO + C2H5 + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + C2H5CHO => CO + C2H5 + C3H6""", ) entry( - index = 1381, + index = 1374, label = "C3H5-T + C2H5CHO => CO + C2H5 + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + C2H5CHO => CO + C2H5 + C3H6""", ) entry( - index = 1382, + index = 1375, label = "C3H5-A + C2H5CHO => CO + C2H5 + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(388080,'cm^3/(mol*s)'), n=2, Ea=(10972.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(388080,'cm^3/(mol*s)'), n=2, Ea=(10972.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C2H5CHO => CO + C2H5 + C3H6""", ) entry( - index = 1383, + index = 1376, label = "C2H5CHO + C4H5 => CO + C2H5 + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C4H5 => CO + C2H5 + C4H6""", ) entry( - index = 1384, + index = 1377, label = "C2H5CHO + C4H71-4 => CO + C2H5 + C4H8-1", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(97200,'cm^3/(mol*s)'), n=2, Ea=(5032.93,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(97200,'cm^3/(mol*s)'), n=2, Ea=(5032.93,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C4H71-4 => CO + C2H5 + C4H8-1""", ) entry( - index = 1385, + index = 1378, label = "C2H5CHO + C4H71-3 => CO + C2H5 + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(244800,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(244800,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C4H71-3 => CO + C2H5 + C4H8-2""", ) entry( - index = 1386, + index = 1379, label = "C2H5CHO + IC4H7 => CO + C2H5 + IC4H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + IC4H7 => CO + C2H5 + IC4H8""", ) entry( - index = 1387, + index = 1380, label = "C2H5CHO + C4H3 => CO + C2H5 + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(294480,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(294480,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C4H3 => CO + C2H5 + C4H4""", ) entry( - index = 1388, + index = 1381, label = "C2H5CHO + C6H5 => CO + C2H5 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.664e+08,'cm^3/(mol*s)'), n=1, Ea=(867.85,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.664e+08,'cm^3/(mol*s)'), n=1, Ea=(867.85,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C6H5 => CO + C2H5 + C6H6""", ) entry( - index = 1389, + index = 1382, label = "C2H5CHO + C5H5 => CO + C2H5 + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(244800,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(244800,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CHO + C5H5 => CO + C2H5 + C5H6""", ) entry( - index = 1390, + index = 1383, label = "O + C2H5CHO => OH + CO + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.692e+07,'cm^3/(mol*s)'), n=2, Ea=(1169.32,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.692e+07,'cm^3/(mol*s)'), n=2, Ea=(1169.32,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H5CHO => OH + CO + C2H5""", ) entry( - index = 1391, + index = 1384, label = "O2 + C2H5CHO => HO2 + CO + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.224e+07,'cm^3/(mol*s)'), n=2, Ea=(41405.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.224e+07,'cm^3/(mol*s)'), n=2, Ea=(41405.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H5CHO => HO2 + CO + C2H5""", ) entry( - index = 1392, + index = 1385, label = "CH3O + C2H5CHO => CO + CH3OH + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(308160,'cm^3/(mol*s)'), n=2, Ea=(241.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(308160,'cm^3/(mol*s)'), n=2, Ea=(241.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C2H5CHO => CO + CH3OH + C2H5""", ) entry( - index = 1393, + index = 1386, label = "CH2OH + C2H5CHO => CO + CH3OH + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(203760,'cm^3/(mol*s)'), n=2, Ea=(8472.17,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(203760,'cm^3/(mol*s)'), n=2, Ea=(8472.17,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C2H5CHO => CO + CH3OH + C2H5""", ) entry( - index = 1394, + index = 1387, label = "HCO + C2H5CHO => CO + CH2O + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(907200,'cm^3/(mol*s)'), n=2, Ea=(10490.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(907200,'cm^3/(mol*s)'), n=2, Ea=(10490.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C2H5CHO => CO + CH2O + C2H5""", ) entry( - index = 1395, + index = 1388, label = "CH3CO + C2H5CHO => CO + C2H5 + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(972000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(972000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C2H5CHO => CO + C2H5 + CH3CHO""", ) entry( - index = 1396, + index = 1389, label = "CH2CHO + C2H5CHO => CO + C2H5 + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(165600,'cm^3/(mol*s)'), n=2, Ea=(9720.89,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(165600,'cm^3/(mol*s)'), n=2, Ea=(9720.89,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C2H5CHO => CO + C2H5 + CH3CHO""", ) entry( - index = 1397, + index = 1390, label = "C3H3 + C2H5CHO => CO + C2H5 + C3H4-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C2H5CHO => CO + C2H5 + C3H4-A""", ) entry( - index = 1398, + index = 1391, label = "HCCO + C2H5CHO => CO + C2H5 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(308160,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(308160,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C2H5CHO => CO + C2H5 + CH2CO""", ) entry( - index = 1399, + index = 1392, label = "H + CH2CO => H2 + HCCO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=2, Ea=(9455.88,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=2, Ea=(9455.88,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH2CO => H2 + HCCO""", ) entry( - index = 1400, + index = 1393, label = "CH3 + CH2CO => CH4 + HCCO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(240000,'cm^3/(mol*s)'), n=2, Ea=(10375,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(240000,'cm^3/(mol*s)'), n=2, Ea=(10375,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2CO => CH4 + HCCO""", ) entry( - index = 1401, + index = 1394, label = "C2H3 + CH2CO => C2H4 + HCCO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(542400,'cm^3/(mol*s)'), n=2, Ea=(8974.48,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(542400,'cm^3/(mol*s)'), n=2, Ea=(8974.48,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH2CO => C2H4 + HCCO""", ) entry( - index = 1402, + index = 1395, label = "C2H5 + CH2CO => C2H6 + HCCO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(160000,'cm^3/(mol*s)'), n=2, Ea=(12927.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(160000,'cm^3/(mol*s)'), n=2, Ea=(12927.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CH2CO => C2H6 + HCCO""", ) entry( - index = 1403, + index = 1396, label = "CH2CO + NC3H7 => HCCO + C3H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(12927.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(12927.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + NC3H7 => HCCO + C3H8""", ) entry( - index = 1404, + index = 1397, label = "CH2CO + IC3H7 => HCCO + C3H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(16726.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(16726.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + IC3H7 => HCCO + C3H8""", ) entry( - index = 1405, + index = 1398, label = "CH2CO + C3H5-S => HCCO + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + C3H5-S => HCCO + C3H6""", ) entry( - index = 1406, + index = 1399, label = "CH2CO + C3H5-T => HCCO + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + C3H5-T => HCCO + C3H6""", ) entry( - index = 1407, + index = 1400, label = "CH2CO + C3H5-A => HCCO + C3H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(431200,'cm^3/(mol*s)'), n=2, Ea=(20432.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(431200,'cm^3/(mol*s)'), n=2, Ea=(20432.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + C3H5-A => HCCO + C3H6""", ) entry( - index = 1408, + index = 1401, label = "CH2CO + C4H5 => HCCO + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(9721.47,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(9721.47,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + C4H5 => HCCO + C4H6""", ) entry( - index = 1409, + index = 1402, label = "CH2CO + C4H71-4 => HCCO + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + C4H71-4 => HCCO + C4H8-1""", ) entry( - index = 1410, + index = 1403, label = "CH2CO + C4H71-3 => HCCO + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + C4H71-3 => HCCO + C4H8-2""", ) entry( - index = 1411, + index = 1404, label = "CH2CO + IC4H7 => HCCO + IC4H8", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + IC4H7 => HCCO + IC4H8""", ) entry( - index = 1412, + index = 1405, label = "CH2CO + C4H3 => HCCO + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(327200,'cm^3/(mol*s)'), n=2, Ea=(10620.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(327200,'cm^3/(mol*s)'), n=2, Ea=(10620.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + C4H3 => HCCO + C4H4""", ) entry( - index = 1413, + index = 1406, label = "CH2CO + C6H5 => HCCO + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(2.96e+08,'cm^3/(mol*s)'), n=1, Ea=(5870.61,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.96e+08,'cm^3/(mol*s)'), n=1, Ea=(5870.61,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + C6H5 => HCCO + C6H6""", ) entry( - index = 1414, + index = 1407, label = "CH2CO + C5H5 => HCCO + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + C5H5 => HCCO + C5H6""", ) entry( - index = 1415, + index = 1408, label = "O + CH2CO => OH + HCCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=2, Ea=(8057.53,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=2, Ea=(8057.53,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2CO => OH + HCCO""", ) entry( - index = 1416, + index = 1409, label = "O2 + CH2CO => HO2 + HCCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.36e+07,'cm^3/(mol*s)'), n=2, Ea=(54834.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.36e+07,'cm^3/(mol*s)'), n=2, Ea=(54834.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH2CO => HO2 + HCCO""", ) entry( - index = 1417, + index = 1410, label = "OH + CH2CO => H2O + HCCO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=1, Ea=(2307.85,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=1, Ea=(2307.85,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH2CO => H2O + HCCO""", ) entry( - index = 1418, + index = 1411, label = "HO2 + CH2CO => H2O2 + HCCO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(6.4e+06,'cm^3/(mol*s)'), n=2, Ea=(24676.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.4e+06,'cm^3/(mol*s)'), n=2, Ea=(24676.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH2CO => H2O2 + HCCO""", ) entry( - index = 1419, + index = 1412, label = "CH3O + CH2CO => CH3OH + HCCO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(342400,'cm^3/(mol*s)'), n=2, Ea=(6416.99,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(342400,'cm^3/(mol*s)'), n=2, Ea=(6416.99,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH2CO => CH3OH + HCCO""", ) entry( - index = 1420, + index = 1413, label = "CH2OH + CH2CO => CH3OH + HCCO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(226400,'cm^3/(mol*s)'), n=2, Ea=(17078,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(226400,'cm^3/(mol*s)'), n=2, Ea=(17078,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CH2CO => CH3OH + HCCO""", ) entry( - index = 1421, + index = 1414, label = "HCO + CH2CO => CH2O + HCCO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.008e+06,'cm^3/(mol*s)'), n=2, Ea=(20061.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.008e+06,'cm^3/(mol*s)'), n=2, Ea=(20061.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH2CO => CH2O + HCCO""", ) entry( - index = 1422, + index = 1415, label = "CH3CO + CH2CO => CH3CHO + HCCO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.08e+06,'cm^3/(mol*s)'), n=2, Ea=(22016.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.08e+06,'cm^3/(mol*s)'), n=2, Ea=(22016.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CH2CO => CH3CHO + HCCO""", ) entry( - index = 1423, + index = 1416, label = "CH2CHO + CH2CO => CH3CHO + HCCO", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(184000,'cm^3/(mol*s)'), n=2, Ea=(19135.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(184000,'cm^3/(mol*s)'), n=2, Ea=(19135.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + CH2CO => CH3CHO + HCCO""", ) entry( - index = 1424, + index = 1417, label = "CH2CO + C3H3 => HCCO + C3H4-A", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(20952.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(20952.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + C3H3 => HCCO + C3H4-A""", ) entry( - index = 1425, + index = 1418, label = "H + CH2OHCHO => H2 + CO + CH2OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.2e+07,'cm^3/(mol*s)'), n=2, Ea=(2573.61,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+07,'cm^3/(mol*s)'), n=2, Ea=(2573.61,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH2OHCHO => H2 + CO + CH2OH""", ) entry( - index = 1426, + index = 1419, label = "CH3 + CH2OHCHO => CO + CH4 + CH2OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2, Ea=(3516.32,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2, Ea=(3516.32,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2OHCHO => CO + CH4 + CH2OH""", ) entry( - index = 1427, + index = 1420, label = "C2H3 + CH2OHCHO => CO + CH2OH + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(271200,'cm^3/(mol*s)'), n=2, Ea=(2479.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(271200,'cm^3/(mol*s)'), n=2, Ea=(2479.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH2OHCHO => CO + CH2OH + C2H4""", ) entry( - index = 1428, + index = 1421, label = "C2H5 + CH2OHCHO => CO + CH2OH + C2H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(80000,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(80000,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CH2OHCHO => CO + CH2OH + C2H6""", ) entry( - index = 1429, + index = 1422, label = "CH2OHCHO + NC3H7 => CO + CH2OH + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + NC3H7 => CO + CH2OH + C3H8""", ) entry( - index = 1430, + index = 1423, label = "CH2OHCHO + IC3H7 => CO + CH2OH + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(8184.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(8184.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + IC3H7 => CO + CH2OH + C3H8""", ) entry( - index = 1431, + index = 1424, label = "CH2OHCHO + C3H5-S => CO + CH2OH + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C3H5-S => CO + CH2OH + C3H6""", ) entry( - index = 1432, + index = 1425, label = "CH2OHCHO + C3H5-T => CO + CH2OH + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C3H5-T => CO + CH2OH + C3H6""", ) entry( - index = 1433, + index = 1426, label = "CH2OHCHO + C3H5-A => CO + CH2OH + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(215600,'cm^3/(mol*s)'), n=2, Ea=(10972.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(215600,'cm^3/(mol*s)'), n=2, Ea=(10972.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C3H5-A => CO + CH2OH + C3H6""", ) entry( - index = 1434, + index = 1427, label = "CH2OHCHO + C4H5 => CO + CH2OH + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C4H5 => CO + CH2OH + C4H6""", ) entry( - index = 1435, + index = 1428, label = "CH2OHCHO + C4H71-4 => CO + CH2OH + C4H8-1", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(5032.93,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(5032.93,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C4H71-4 => CO + CH2OH + C4H8-1""", ) entry( - index = 1436, + index = 1429, label = "CH2OHCHO + C4H71-3 => CO + CH2OH + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(136000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(136000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C4H71-3 => CO + CH2OH + C4H8-2""", ) entry( - index = 1437, + index = 1430, label = "CH2OHCHO + IC4H7 => CO + CH2OH + IC4H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + IC4H7 => CO + CH2OH + IC4H8""", ) entry( - index = 1438, + index = 1431, label = "CH2OHCHO + C4H3 => CO + CH2OH + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(163600,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(163600,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C4H3 => CO + CH2OH + C4H4""", ) entry( - index = 1439, + index = 1432, label = "CH2OHCHO + C6H5 => CO + CH2OH + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.48e+08,'cm^3/(mol*s)'), n=1, Ea=(867.85,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.48e+08,'cm^3/(mol*s)'), n=1, Ea=(867.85,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C6H5 => CO + CH2OH + C6H6""", ) entry( - index = 1440, + index = 1433, label = "CH2OHCHO + C5H5 => CO + CH2OH + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(136000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(136000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C5H5 => CO + CH2OH + C5H6""", ) entry( - index = 1441, + index = 1434, label = "O + CH2OHCHO => OH + CO + CH2OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(9.4e+06,'cm^3/(mol*s)'), n=2, Ea=(1169.32,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.4e+06,'cm^3/(mol*s)'), n=2, Ea=(1169.32,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2OHCHO => OH + CO + CH2OH""", ) entry( - index = 1442, + index = 1435, label = "O2 + CH2OHCHO => HO2 + CO + CH2OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.8e+06,'cm^3/(mol*s)'), n=2, Ea=(41405.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.8e+06,'cm^3/(mol*s)'), n=2, Ea=(41405.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH2OHCHO => HO2 + CO + CH2OH""", ) entry( - index = 1443, + index = 1436, label = "OH + CH2OHCHO => H2O + CO + CH2OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(-855.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(-855.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH2OHCHO => H2O + CO + CH2OH""", ) entry( - index = 1444, + index = 1437, label = "HO2 + CH2OHCHO => H2O2 + CO + CH2OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(14062.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(14062.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH2OHCHO => H2O2 + CO + CH2OH""", ) entry( - index = 1445, + index = 1438, label = "CH3O + CH2OHCHO => CO + CH3OH + CH2OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(171200,'cm^3/(mol*s)'), n=2, Ea=(241.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(171200,'cm^3/(mol*s)'), n=2, Ea=(241.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH2OHCHO => CO + CH3OH + CH2OH""", ) entry( - index = 1446, + index = 1439, label = "CH2OH + CH2OHCHO => CO + CH3OH + CH2OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(113200,'cm^3/(mol*s)'), n=2, Ea=(8472.17,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(113200,'cm^3/(mol*s)'), n=2, Ea=(8472.17,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CH2OHCHO => CO + CH3OH + CH2OH""", ) entry( - index = 1447, + index = 1440, label = "HCO + CH2OHCHO => CO + CH2OH + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2, Ea=(10490.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2, Ea=(10490.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH2OHCHO => CO + CH2OH + CH2O""", ) entry( - index = 1448, + index = 1441, label = "CH3CO + CH2OHCHO => CO + CH2OH + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(540000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(540000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CH2OHCHO => CO + CH2OH + CH3CHO""", ) entry( - index = 1449, + index = 1442, label = "CH2CHO + CH2OHCHO => CO + CH2OH + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(92000,'cm^3/(mol*s)'), n=2, Ea=(9720.89,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(92000,'cm^3/(mol*s)'), n=2, Ea=(9720.89,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + CH2OHCHO => CO + CH2OH + CH3CHO""", ) entry( - index = 1450, + index = 1443, label = "CH2OHCHO + C3H3 => CO + CH2OH + C3H4-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C3H3 => CO + CH2OH + C3H4-A""", ) entry( - index = 1451, + index = 1444, label = "HCCO + CH2OHCHO => CO + CH2OH + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(171200,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(171200,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + CH2OHCHO => CO + CH2OH + CH2CO""", ) entry( - index = 1452, + index = 1445, label = "H + CH2OHCHO => H2 + H + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+06,'cm^3/(mol*s)'), n=2, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+06,'cm^3/(mol*s)'), n=2, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH2OHCHO => H2 + H + CHOCHO""", ) entry( - index = 1453, + index = 1446, label = "CH3 + CH2OHCHO => H + CH4 + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2OHCHO => H + CH4 + CHOCHO""", ) entry( - index = 1454, + index = 1447, label = "C2H3 + CH2OHCHO => H + C2H4 + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(67800,'cm^3/(mol*s)'), n=2, Ea=(3900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(67800,'cm^3/(mol*s)'), n=2, Ea=(3900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH2OHCHO => H + C2H4 + CHOCHO""", ) entry( - index = 1455, + index = 1448, label = "C2H5 + CH2OHCHO => H + C2H6 + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2, Ea=(6700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2, Ea=(6700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CH2OHCHO => H + C2H6 + CHOCHO""", ) entry( - index = 1456, + index = 1449, label = "CH2OHCHO + NC3H7 => H + CHOCHO + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + NC3H7 => H + CHOCHO + C3H8""", ) entry( - index = 1457, + index = 1450, label = "CH2OHCHO + IC3H7 => H + CHOCHO + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(9900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(9900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + IC3H7 => H + CHOCHO + C3H8""", ) entry( - index = 1458, + index = 1451, label = "CH2OHCHO + C3H5-S => H + CHOCHO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C3H5-S => H + CHOCHO + C3H6""", ) entry( - index = 1459, + index = 1452, label = "CH2OHCHO + C3H5-T => H + CHOCHO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C3H5-T => H + CHOCHO + C3H6""", ) entry( - index = 1460, + index = 1453, label = "CH2OHCHO + C3H5-A => H + CHOCHO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(53900,'cm^3/(mol*s)'), n=2, Ea=(12800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(53900,'cm^3/(mol*s)'), n=2, Ea=(12800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C3H5-A => H + CHOCHO + C3H6""", ) entry( - index = 1461, + index = 1454, label = "CH2OHCHO + C4H5 => H + CHOCHO + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C4H5 => H + CHOCHO + C4H6""", ) entry( - index = 1462, + index = 1455, label = "CH2OHCHO + C4H71-4 => H + CHOCHO + C4H8-1", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C4H71-4 => H + CHOCHO + C4H8-1""", ) entry( - index = 1463, + index = 1456, label = "CH2OHCHO + C4H71-3 => H + CHOCHO + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(34000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(34000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C4H71-3 => H + CHOCHO + C4H8-2""", ) entry( - index = 1464, + index = 1457, label = "CH2OHCHO + IC4H7 => H + CHOCHO + IC4H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + IC4H7 => H + CHOCHO + IC4H8""", ) entry( - index = 1465, + index = 1458, label = "CH2OHCHO + C4H3 => H + CHOCHO + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40900,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40900,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C4H3 => H + CHOCHO + C4H4""", ) entry( - index = 1466, + index = 1459, label = "CH2OHCHO + C6H5 => H + CHOCHO + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.7e+07,'cm^3/(mol*s)'), n=1, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+07,'cm^3/(mol*s)'), n=1, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C6H5 => H + CHOCHO + C6H6""", ) entry( - index = 1467, + index = 1460, label = "CH2OHCHO + C5H5 => H + CHOCHO + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(34000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(34000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C5H5 => H + CHOCHO + C5H6""", ) entry( - index = 1468, + index = 1461, label = "O + CH2OHCHO => H + OH + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.35e+06,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.35e+06,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH2OHCHO => H + OH + CHOCHO""", ) entry( - index = 1469, + index = 1462, label = "O2 + CH2OHCHO => H + HO2 + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=2, Ea=(44000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=2, Ea=(44000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH2OHCHO => H + HO2 + CHOCHO""", ) entry( - index = 1470, + index = 1463, label = "OH + CH2OHCHO => H + H2O + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1, Ea=(50,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1, Ea=(50,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH2OHCHO => H + H2O + CHOCHO""", ) entry( - index = 1471, + index = 1464, label = "HO2 + CH2OHCHO => H + H2O2 + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(800000,'cm^3/(mol*s)'), n=2, Ea=(16000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(800000,'cm^3/(mol*s)'), n=2, Ea=(16000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH2OHCHO => H + H2O2 + CHOCHO""", ) entry( - index = 1472, + index = 1465, label = "CH3O + CH2OHCHO => H + CH3OH + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(42800,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(42800,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH2OHCHO => H + CH3OH + CHOCHO""", ) entry( - index = 1473, + index = 1466, label = "CH2OH + CH2OHCHO => H + CH3OH + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(28300,'cm^3/(mol*s)'), n=2, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(28300,'cm^3/(mol*s)'), n=2, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CH2OHCHO => H + CH3OH + CHOCHO""", ) entry( - index = 1474, + index = 1467, label = "HCO + CH2OHCHO => H + CH2O + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(126000,'cm^3/(mol*s)'), n=2, Ea=(12300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(126000,'cm^3/(mol*s)'), n=2, Ea=(12300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH2OHCHO => H + CH2O + CHOCHO""", ) entry( - index = 1475, + index = 1468, label = "CH3CO + CH2OHCHO => H + CH3CHO + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(135000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(135000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CH2OHCHO => H + CH3CHO + CHOCHO""", ) entry( - index = 1476, + index = 1469, label = "CH2CHO + CH2OHCHO => H + CH3CHO + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(23000,'cm^3/(mol*s)'), n=2, Ea=(11500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(23000,'cm^3/(mol*s)'), n=2, Ea=(11500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + CH2OHCHO => H + CH3CHO + CHOCHO""", ) entry( - index = 1477, + index = 1470, label = "CH2OHCHO + C3H3 => H + CHOCHO + C3H4-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCHO + C3H3 => H + CHOCHO + C3H4-A""", ) entry( - index = 1478, + index = 1471, label = "HCCO + CH2OHCHO => H + CH2CO + CHOCHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(42800,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(42800,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + CH2OHCHO => H + CH2CO + CHOCHO""", ) entry( - index = 1479, + index = 1472, label = "H + CHOCHO => H2 + CO + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=2, Ea=(2573.61,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=2, Ea=(2573.61,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CHOCHO => H2 + CO + HCO""", ) entry( - index = 1480, + index = 1473, label = "CH3 + CHOCHO => CO + CH4 + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(240000,'cm^3/(mol*s)'), n=2, Ea=(3516.32,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(240000,'cm^3/(mol*s)'), n=2, Ea=(3516.32,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHOCHO => CO + CH4 + HCO""", ) entry( - index = 1481, + index = 1474, label = "C2H3 + CHOCHO => CO + HCO + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(542400,'cm^3/(mol*s)'), n=2, Ea=(2479.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(542400,'cm^3/(mol*s)'), n=2, Ea=(2479.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CHOCHO => CO + HCO + C2H4""", ) entry( - index = 1482, + index = 1475, label = "C2H5 + CHOCHO => CO + HCO + C2H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(160000,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(160000,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CHOCHO => CO + HCO + C2H6""", ) entry( - index = 1483, + index = 1476, label = "CHOCHO + NC3H7 => CO + HCO + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOCHO + NC3H7 => CO + HCO + C3H8""", ) entry( - index = 1484, + index = 1477, label = "CHOCHO + IC3H7 => CO + HCO + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(8184.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(8184.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOCHO + IC3H7 => CO + HCO + C3H8""", ) entry( - index = 1485, + index = 1478, label = "CHOCHO + C3H5-S => CO + HCO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOCHO + C3H5-S => CO + HCO + C3H6""", ) entry( - index = 1486, + index = 1479, label = "CHOCHO + C3H5-T => CO + HCO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOCHO + C3H5-T => CO + HCO + C3H6""", ) entry( - index = 1487, + index = 1480, label = "CHOCHO + C3H5-A => CO + HCO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(431200,'cm^3/(mol*s)'), n=2, Ea=(10972.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(431200,'cm^3/(mol*s)'), n=2, Ea=(10972.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOCHO + C3H5-A => CO + HCO + C3H6""", ) entry( - index = 1488, + index = 1481, label = "CHOCHO + C4H5 => CO + HCO + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOCHO + C4H5 => CO + HCO + C4H6""", ) entry( - index = 1489, + index = 1482, label = "CHOCHO + C4H71-4 => CO + HCO + C4H8-1", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(5032.93,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(5032.93,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOCHO + C4H71-4 => CO + HCO + C4H8-1""", ) entry( - index = 1490, + index = 1483, label = "CHOCHO + C4H71-3 => CO + HCO + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOCHO + C4H71-3 => CO + HCO + C4H8-2""", ) entry( - index = 1491, + index = 1484, label = "CHOCHO + IC4H7 => CO + HCO + IC4H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOCHO + IC4H7 => CO + HCO + IC4H8""", ) entry( - index = 1492, + index = 1485, label = "CHOCHO + C4H3 => CO + HCO + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(327200,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(327200,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOCHO + C4H3 => CO + HCO + C4H4""", ) entry( - index = 1493, + index = 1486, label = "CHOCHO + C6H5 => CO + HCO + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.96e+08,'cm^3/(mol*s)'), n=1, Ea=(867.85,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.96e+08,'cm^3/(mol*s)'), n=1, Ea=(867.85,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOCHO + C6H5 => CO + HCO + C6H6""", ) entry( - index = 1494, + index = 1487, label = "CHOCHO + C5H5 => CO + HCO + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(272000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOCHO + C5H5 => CO + HCO + C5H6""", ) entry( - index = 1495, + index = 1488, label = "O + CHOCHO => OH + CO + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=2, Ea=(1169.32,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=2, Ea=(1169.32,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CHOCHO => OH + CO + HCO""", ) entry( - index = 1496, + index = 1489, label = "O2 + CHOCHO => HO2 + CO + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.36e+07,'cm^3/(mol*s)'), n=2, Ea=(41405.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.36e+07,'cm^3/(mol*s)'), n=2, Ea=(41405.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CHOCHO => HO2 + CO + HCO""", ) entry( - index = 1497, + index = 1490, label = "OH + CHOCHO => H2O + CO + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=1, Ea=(-855.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=1, Ea=(-855.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CHOCHO => H2O + CO + HCO""", ) entry( - index = 1498, + index = 1491, label = "HO2 + CHOCHO => H2O2 + CO + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.4e+06,'cm^3/(mol*s)'), n=2, Ea=(14062.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.4e+06,'cm^3/(mol*s)'), n=2, Ea=(14062.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CHOCHO => H2O2 + CO + HCO""", ) entry( - index = 1499, + index = 1492, label = "CH3O + CHOCHO => CO + CH3OH + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(342400,'cm^3/(mol*s)'), n=2, Ea=(241.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(342400,'cm^3/(mol*s)'), n=2, Ea=(241.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CHOCHO => CO + CH3OH + HCO""", ) entry( - index = 1500, + index = 1493, label = "CH2OH + CHOCHO => CO + CH3OH + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(226400,'cm^3/(mol*s)'), n=2, Ea=(8472.17,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(226400,'cm^3/(mol*s)'), n=2, Ea=(8472.17,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CHOCHO => CO + CH3OH + HCO""", ) entry( - index = 1501, + index = 1494, label = "HCO + CHOCHO => CO + CH2O + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.008e+06,'cm^3/(mol*s)'), n=2, Ea=(10490.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.008e+06,'cm^3/(mol*s)'), n=2, Ea=(10490.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CHOCHO => CO + CH2O + HCO""", ) entry( - index = 1502, + index = 1495, label = "CH3CO + CHOCHO => CO + HCO + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.08e+06,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.08e+06,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CHOCHO => CO + HCO + CH3CHO""", ) entry( - index = 1503, + index = 1496, label = "CH2CHO + CHOCHO => CO + HCO + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(184000,'cm^3/(mol*s)'), n=2, Ea=(9720.89,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(184000,'cm^3/(mol*s)'), n=2, Ea=(9720.89,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + CHOCHO => CO + HCO + CH3CHO""", ) entry( - index = 1504, + index = 1497, label = "CHOCHO + C3H3 => CO + HCO + C3H4-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOCHO + C3H3 => CO + HCO + C3H4-A""", ) entry( - index = 1505, + index = 1498, label = "HCCO + CHOCHO => CO + HCO + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(342400,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(342400,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + CHOCHO => CO + HCO + CH2CO""", ) entry( - index = 1506, + index = 1499, label = "HOCHO + C2H3 => OH + CO + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(33900,'cm^3/(mol*s)'), n=2, Ea=(6239.48,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(33900,'cm^3/(mol*s)'), n=2, Ea=(6239.48,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C2H3 => OH + CO + C2H4""", ) entry( - index = 1507, + index = 1500, label = "HOCHO + C2H5 => OH + CO + C2H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C2H5 => OH + CO + C2H6""", ) entry( - index = 1508, + index = 1501, label = "HOCHO + NC3H7 => OH + CO + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6750,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6750,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + NC3H7 => OH + CO + C3H8""", ) entry( - index = 1509, + index = 1502, label = "HOCHO + IC3H7 => OH + CO + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6750,'cm^3/(mol*s)'), n=2, Ea=(12725.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6750,'cm^3/(mol*s)'), n=2, Ea=(12725.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + IC3H7 => OH + CO + C3H8""", ) entry( - index = 1510, + index = 1503, label = "HOCHO + C3H5-S => OH + CO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C3H5-S => OH + CO + C3H6""", ) entry( - index = 1511, + index = 1504, label = "HOCHO + C3H5-T => OH + CO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C3H5-T => OH + CO + C3H6""", ) entry( - index = 1512, + index = 1505, label = "HOCHO + C3H5-A => OH + CO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(26950,'cm^3/(mol*s)'), n=2, Ea=(15810.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(26950,'cm^3/(mol*s)'), n=2, Ea=(15810.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C3H5-A => OH + CO + C3H6""", ) entry( - index = 1513, + index = 1506, label = "HOCHO + C4H5 => OH + CO + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C4H5 => OH + CO + C4H6""", ) entry( - index = 1514, + index = 1507, label = "HOCHO + C4H71-4 => OH + CO + C4H8-1", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6750,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6750,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C4H71-4 => OH + CO + C4H8-1""", ) entry( - index = 1515, + index = 1508, label = "HOCHO + C4H71-3 => OH + CO + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(17000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(17000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C4H71-3 => OH + CO + C4H8-2""", ) entry( - index = 1516, + index = 1509, label = "HOCHO + IC4H7 => OH + CO + IC4H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + IC4H7 => OH + CO + IC4H8""", ) entry( - index = 1517, + index = 1510, label = "HOCHO + C4H3 => OH + CO + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(20450,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(20450,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C4H3 => OH + CO + C4H4""", ) entry( - index = 1518, + index = 1511, label = "HOCHO + C6H5 => OH + CO + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.85e+07,'cm^3/(mol*s)'), n=1, Ea=(3864.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.85e+07,'cm^3/(mol*s)'), n=1, Ea=(3864.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C6H5 => OH + CO + C6H6""", ) entry( - index = 1519, + index = 1512, label = "HOCHO + C5H5 => OH + CO + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(17000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(17000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C5H5 => OH + CO + C5H6""", ) entry( - index = 1520, + index = 1513, label = "O2 + HOCHO => OH + HO2 + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(850000,'cm^3/(mol*s)'), n=2, Ea=(48272.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(850000,'cm^3/(mol*s)'), n=2, Ea=(48272.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + HOCHO => OH + HO2 + CO""", ) entry( - index = 1521, + index = 1514, label = "CH3O + HOCHO => OH + CO + CH3OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(21400,'cm^3/(mol*s)'), n=2, Ea=(3572.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(21400,'cm^3/(mol*s)'), n=2, Ea=(3572.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + HOCHO => OH + CO + CH3OH""", ) entry( - index = 1522, + index = 1515, label = "CH2OH + HOCHO => OH + CO + CH3OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(14150,'cm^3/(mol*s)'), n=2, Ea=(13045.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(14150,'cm^3/(mol*s)'), n=2, Ea=(13045.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + HOCHO => OH + CO + CH3OH""", ) entry( - index = 1523, + index = 1516, label = "HCO + HOCHO => OH + CO + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(63000,'cm^3/(mol*s)'), n=2, Ea=(15280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(63000,'cm^3/(mol*s)'), n=2, Ea=(15280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + HOCHO => OH + CO + CH2O""", ) entry( - index = 1524, + index = 1517, label = "HOCHO + CH3CO => OH + CO + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(67500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(67500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + CH3CO => OH + CO + CH3CHO""", ) entry( - index = 1525, + index = 1518, label = "HOCHO + CH2CHO => OH + CO + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(11500,'cm^3/(mol*s)'), n=2, Ea=(14430.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(11500,'cm^3/(mol*s)'), n=2, Ea=(14430.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + CH2CHO => OH + CO + CH3CHO""", ) entry( - index = 1526, + index = 1519, label = "HOCHO + C3H3 => OH + CO + C3H4-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C3H3 => OH + CO + C3H4-A""", ) entry( - index = 1527, + index = 1520, label = "HOCHO + HCCO => OH + CO + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(21400,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(21400,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + HCCO => OH + CO + CH2CO""", ) entry( - index = 1528, + index = 1521, label = "CH3 + HOCHO => H + CO2 + CH4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(15000,'cm^3/(mol*s)'), n=2, Ea=(7443.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(15000,'cm^3/(mol*s)'), n=2, Ea=(7443.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HOCHO => H + CO2 + CH4""", ) entry( - index = 1529, + index = 1522, label = "HOCHO + C2H3 => H + CO2 + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(33900,'cm^3/(mol*s)'), n=2, Ea=(6239.48,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(33900,'cm^3/(mol*s)'), n=2, Ea=(6239.48,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C2H3 => H + CO2 + C2H4""", ) entry( - index = 1530, + index = 1523, label = "HOCHO + C2H5 => H + CO2 + C2H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(10000,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C2H5 => H + CO2 + C2H6""", ) entry( - index = 1531, + index = 1524, label = "HOCHO + NC3H7 => H + CO2 + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6750,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6750,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + NC3H7 => H + CO2 + C3H8""", ) entry( - index = 1532, + index = 1525, label = "HOCHO + IC3H7 => H + CO2 + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6750,'cm^3/(mol*s)'), n=2, Ea=(12725.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6750,'cm^3/(mol*s)'), n=2, Ea=(12725.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + IC3H7 => H + CO2 + C3H8""", ) entry( - index = 1533, + index = 1526, label = "HOCHO + C3H5-S => H + CO2 + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C3H5-S => H + CO2 + C3H6""", ) entry( - index = 1534, + index = 1527, label = "HOCHO + C3H5-T => H + CO2 + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C3H5-T => H + CO2 + C3H6""", ) entry( - index = 1535, + index = 1528, label = "HOCHO + C3H5-A => H + CO2 + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(26950,'cm^3/(mol*s)'), n=2, Ea=(15810.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(26950,'cm^3/(mol*s)'), n=2, Ea=(15810.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C3H5-A => H + CO2 + C3H6""", ) entry( - index = 1536, + index = 1529, label = "HOCHO + C4H5 => H + CO2 + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C4H5 => H + CO2 + C4H6""", ) entry( - index = 1537, + index = 1530, label = "HOCHO + C4H71-4 => H + CO2 + C4H8-1", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6750,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6750,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C4H71-4 => H + CO2 + C4H8-1""", ) entry( - index = 1538, + index = 1531, label = "HOCHO + C4H71-3 => H + CO2 + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(17000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(17000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C4H71-3 => H + CO2 + C4H8-2""", ) entry( - index = 1539, + index = 1532, label = "HOCHO + IC4H7 => H + CO2 + IC4H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + IC4H7 => H + CO2 + IC4H8""", ) entry( - index = 1540, + index = 1533, label = "HOCHO + C4H3 => H + CO2 + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(20450,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(20450,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C4H3 => H + CO2 + C4H4""", ) entry( - index = 1541, + index = 1534, label = "HOCHO + C6H5 => H + CO2 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.85e+07,'cm^3/(mol*s)'), n=1, Ea=(3864.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.85e+07,'cm^3/(mol*s)'), n=1, Ea=(3864.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C6H5 => H + CO2 + C6H6""", ) entry( - index = 1542, + index = 1535, label = "HOCHO + C5H5 => H + CO2 + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(17000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(17000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C5H5 => H + CO2 + C5H6""", ) entry( - index = 1543, + index = 1536, label = "O + HOCHO => H + OH + CO2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.175e+06,'cm^3/(mol*s)'), n=2, Ea=(4691.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.175e+06,'cm^3/(mol*s)'), n=2, Ea=(4691.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + HOCHO => H + OH + CO2""", ) entry( - index = 1544, + index = 1537, label = "O2 + HOCHO => H + HO2 + CO2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(850000,'cm^3/(mol*s)'), n=2, Ea=(48272.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(850000,'cm^3/(mol*s)'), n=2, Ea=(48272.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + HOCHO => H + HO2 + CO2""", ) entry( - index = 1545, + index = 1538, label = "HO2 + HOCHO => H + H2O2 + CO2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2, Ea=(19190.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2, Ea=(19190.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + HOCHO => H + H2O2 + CO2""", ) entry( - index = 1546, + index = 1539, label = "CH3O + HOCHO => H + CO2 + CH3OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(21400,'cm^3/(mol*s)'), n=2, Ea=(3572.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(21400,'cm^3/(mol*s)'), n=2, Ea=(3572.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + HOCHO => H + CO2 + CH3OH""", ) entry( - index = 1547, + index = 1540, label = "CH2OH + HOCHO => H + CO2 + CH3OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(14150,'cm^3/(mol*s)'), n=2, Ea=(13045.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(14150,'cm^3/(mol*s)'), n=2, Ea=(13045.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + HOCHO => H + CO2 + CH3OH""", ) entry( - index = 1548, + index = 1541, label = "HCO + HOCHO => H + CO2 + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(63000,'cm^3/(mol*s)'), n=2, Ea=(15280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(63000,'cm^3/(mol*s)'), n=2, Ea=(15280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + HOCHO => H + CO2 + CH2O""", ) entry( - index = 1549, + index = 1542, label = "HOCHO + CH3CO => H + CO2 + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(67500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(67500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + CH3CO => H + CO2 + CH3CHO""", ) entry( - index = 1550, + index = 1543, label = "HOCHO + CH2CHO => H + CO2 + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(11500,'cm^3/(mol*s)'), n=2, Ea=(14430.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(11500,'cm^3/(mol*s)'), n=2, Ea=(14430.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + CH2CHO => H + CO2 + CH3CHO""", ) entry( - index = 1551, + index = 1544, label = "HOCHO + C3H3 => H + CO2 + C3H4-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + C3H3 => H + CO2 + C3H4-A""", ) entry( - index = 1552, + index = 1545, label = "HOCHO + HCCO => H + CO2 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(21400,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(21400,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCHO + HCCO => H + CO2 + CH2CO""", ) entry( - index = 1553, + index = 1546, label = "CH3 + CH3OCHO => CH4 + CH2O + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(135000,'cm^3/(mol*s)'), n=2, Ea=(7443.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(135000,'cm^3/(mol*s)'), n=2, Ea=(7443.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3OCHO => CH4 + CH2O + HCO""", ) entry( - index = 1554, + index = 1547, label = "C2H3 + CH3OCHO => CH2O + HCO + C2H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(305100,'cm^3/(mol*s)'), n=2, Ea=(6239.48,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(305100,'cm^3/(mol*s)'), n=2, Ea=(6239.48,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH3OCHO => CH2O + HCO + C2H4""", ) entry( - index = 1555, + index = 1548, label = "C2H5 + CH3OCHO => CH2O + HCO + C2H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(90000,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(90000,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CH3OCHO => CH2O + HCO + C2H6""", ) entry( - index = 1556, + index = 1549, label = "CH3OCHO + NC3H7 => CH2O + HCO + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(60750,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(60750,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + NC3H7 => CH2O + HCO + C3H8""", ) entry( - index = 1557, + index = 1550, label = "CH3OCHO + IC3H7 => CH2O + HCO + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(60750,'cm^3/(mol*s)'), n=2, Ea=(12725.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(60750,'cm^3/(mol*s)'), n=2, Ea=(12725.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + IC3H7 => CH2O + HCO + C3H8""", ) entry( - index = 1558, + index = 1551, label = "CH3OCHO + C3H5-S => CH2O + HCO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(121500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(121500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C3H5-S => CH2O + HCO + C3H6""", ) entry( - index = 1559, + index = 1552, label = "CH3OCHO + C3H5-T => CH2O + HCO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(121500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(121500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C3H5-T => CH2O + HCO + C3H6""", ) entry( - index = 1560, + index = 1553, label = "CH3OCHO + C3H5-A => CH2O + HCO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(242550,'cm^3/(mol*s)'), n=2, Ea=(15810.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(242550,'cm^3/(mol*s)'), n=2, Ea=(15810.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C3H5-A => CH2O + HCO + C3H6""", ) entry( - index = 1561, + index = 1554, label = "CH3OCHO + C4H5 => CH2O + HCO + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(121500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(121500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C4H5 => CH2O + HCO + C4H6""", ) entry( - index = 1562, + index = 1555, label = "CH3OCHO + C4H71-4 => CH2O + HCO + C4H8-1", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(60750,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(60750,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C4H71-4 => CH2O + HCO + C4H8-1""", ) entry( - index = 1563, + index = 1556, label = "CH3OCHO + C4H71-3 => CH2O + HCO + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(153000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(153000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C4H71-3 => CH2O + HCO + C4H8-2""", ) entry( - index = 1564, + index = 1557, label = "CH3OCHO + IC4H7 => CH2O + HCO + IC4H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(121500,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(121500,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + IC4H7 => CH2O + HCO + IC4H8""", ) entry( - index = 1565, + index = 1558, label = "CH3OCHO + C4H3 => CH2O + HCO + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(184050,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(184050,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C4H3 => CH2O + HCO + C4H4""", ) entry( - index = 1566, + index = 1559, label = "CH3OCHO + C6H5 => CH2O + HCO + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.665e+08,'cm^3/(mol*s)'), n=1, Ea=(3864.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.665e+08,'cm^3/(mol*s)'), n=1, Ea=(3864.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C6H5 => CH2O + HCO + C6H6""", ) entry( - index = 1567, + index = 1560, label = "CH3OCHO + C5H5 => CH2O + HCO + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(153000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(153000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C5H5 => CH2O + HCO + C5H6""", ) entry( - index = 1568, + index = 1561, label = "O + CH3OCHO => OH + CH2O + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.0575e+07,'cm^3/(mol*s)'), n=2, Ea=(4691.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.0575e+07,'cm^3/(mol*s)'), n=2, Ea=(4691.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3OCHO => OH + CH2O + HCO""", ) entry( - index = 1569, + index = 1562, label = "O2 + CH3OCHO => HO2 + CH2O + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.65e+06,'cm^3/(mol*s)'), n=2, Ea=(48272.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.65e+06,'cm^3/(mol*s)'), n=2, Ea=(48272.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3OCHO => HO2 + CH2O + HCO""", ) entry( - index = 1570, + index = 1563, label = "OH + CH3OCHO => H2O + CH2O + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.75e+09,'cm^3/(mol*s)'), n=1, Ea=(1540.75,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.75e+09,'cm^3/(mol*s)'), n=1, Ea=(1540.75,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3OCHO => H2O + CH2O + HCO""", ) entry( - index = 1571, + index = 1564, label = "HO2 + CH3OCHO => H2O2 + CH2O + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(19190.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(19190.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3OCHO => H2O2 + CH2O + HCO""", ) entry( - index = 1572, + index = 1565, label = "CH3O + CH3OCHO => CH3OH + CH2O + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(192600,'cm^3/(mol*s)'), n=2, Ea=(3572.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(192600,'cm^3/(mol*s)'), n=2, Ea=(3572.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH3OCHO => CH3OH + CH2O + HCO""", ) entry( - index = 1573, + index = 1566, label = "CH2OH + CH3OCHO => CH3OH + CH2O + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(127350,'cm^3/(mol*s)'), n=2, Ea=(13045.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(127350,'cm^3/(mol*s)'), n=2, Ea=(13045.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CH3OCHO => CH3OH + CH2O + HCO""", ) entry( - index = 1574, + index = 1567, label = "HCO + CH3OCHO => CH2O + CH2O + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(567000,'cm^3/(mol*s)'), n=2, Ea=(15280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(567000,'cm^3/(mol*s)'), n=2, Ea=(15280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH3OCHO => CH2O + CH2O + HCO""", ) entry( - index = 1575, + index = 1568, label = "CH3CO + CH3OCHO => CH2O + HCO + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(607500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(607500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CH3OCHO => CH2O + HCO + CH3CHO""", ) entry( - index = 1576, + index = 1569, label = "CH2CHO + CH3OCHO => CH2O + HCO + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(103500,'cm^3/(mol*s)'), n=2, Ea=(14430.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(103500,'cm^3/(mol*s)'), n=2, Ea=(14430.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + CH3OCHO => CH2O + HCO + CH3CHO""", ) entry( - index = 1577, + index = 1570, label = "CH3OCHO + C3H3 => CH2O + HCO + C3H4-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(121500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(121500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C3H3 => CH2O + HCO + C3H4-A""", ) entry( - index = 1578, + index = 1571, label = "HCCO + CH3OCHO => CH2O + HCO + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(192600,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(192600,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + CH3OCHO => CH2O + HCO + CH2CO""", ) entry( - index = 1579, + index = 1572, label = "CH3 + CH3OCHO => CH4 + CH3OCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2, Ea=(7443.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2, Ea=(7443.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3OCHO => CH4 + CH3OCO""", ) entry( - index = 1580, + index = 1573, label = "C2H3 + CH3OCHO => C2H4 + CH3OCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(101700,'cm^3/(mol*s)'), n=2, Ea=(6239.48,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(101700,'cm^3/(mol*s)'), n=2, Ea=(6239.48,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH3OCHO => C2H4 + CH3OCO""", ) entry( - index = 1581, + index = 1574, label = "C2H5 + CH3OCHO => C2H6 + CH3OCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CH3OCHO => C2H6 + CH3OCO""", ) entry( - index = 1582, + index = 1575, label = "CH3OCHO + NC3H7 => CH3OCO + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(20250,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(20250,'cm^3/(mol*s)'), n=2, Ea=(9289.16,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + NC3H7 => CH3OCO + C3H8""", ) entry( - index = 1583, + index = 1576, label = "CH3OCHO + IC3H7 => CH3OCO + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(20250,'cm^3/(mol*s)'), n=2, Ea=(12725.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(20250,'cm^3/(mol*s)'), n=2, Ea=(12725.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + IC3H7 => CH3OCO + C3H8""", ) entry( - index = 1584, + index = 1577, label = "CH3OCHO + C3H5-S => CH3OCO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C3H5-S => CH3OCO + C3H6""", ) entry( - index = 1585, + index = 1578, label = "CH3OCHO + C3H5-T => CH3OCO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C3H5-T => CH3OCO + C3H6""", ) entry( - index = 1586, + index = 1579, label = "CH3OCHO + C3H5-A => CH3OCO + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(80850,'cm^3/(mol*s)'), n=2, Ea=(15810.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(80850,'cm^3/(mol*s)'), n=2, Ea=(15810.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C3H5-A => CH3OCO + C3H6""", ) entry( - index = 1587, + index = 1580, label = "CH3OCHO + C4H5 => CH3OCO + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C4H5 => CH3OCO + C4H6""", ) entry( - index = 1588, + index = 1581, label = "CH3OCHO + C4H71-4 => CH3OCO + C4H8-1", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(20250,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(20250,'cm^3/(mol*s)'), n=2, Ea=(9181.05,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C4H71-4 => CH3OCO + C4H8-1""", ) entry( - index = 1589, + index = 1582, label = "CH3OCHO + C4H71-3 => CH3OCO + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(51000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(51000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C4H71-3 => CH3OCO + C4H8-2""", ) entry( - index = 1590, + index = 1583, label = "CH3OCHO + IC4H7 => CH3OCO + IC4H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + IC4H7 => CH3OCO + IC4H8""", ) entry( - index = 1591, + index = 1584, label = "CH3OCHO + C4H3 => CH3OCO + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(61350,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(61350,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C4H3 => CH3OCO + C4H4""", ) entry( - index = 1592, + index = 1585, label = "CH3OCHO + C6H5 => CH3OCO + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5.55e+07,'cm^3/(mol*s)'), n=1, Ea=(3864.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.55e+07,'cm^3/(mol*s)'), n=1, Ea=(3864.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C6H5 => CH3OCO + C6H6""", ) entry( - index = 1593, + index = 1586, label = "CH3OCHO + C5H5 => CH3OCO + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(51000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(51000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C5H5 => CH3OCO + C5H6""", ) entry( - index = 1594, + index = 1587, label = "O + CH3OCHO => OH + CH3OCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.525e+06,'cm^3/(mol*s)'), n=2, Ea=(4691.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.525e+06,'cm^3/(mol*s)'), n=2, Ea=(4691.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3OCHO => OH + CH3OCO""", ) entry( - index = 1595, + index = 1588, label = "O2 + CH3OCHO => HO2 + CH3OCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.55e+06,'cm^3/(mol*s)'), n=2, Ea=(48272.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.55e+06,'cm^3/(mol*s)'), n=2, Ea=(48272.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3OCHO => HO2 + CH3OCO""", ) entry( - index = 1596, + index = 1589, label = "OH + CH3OCHO => H2O + CH3OCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.25e+09,'cm^3/(mol*s)'), n=1, Ea=(1540.75,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.25e+09,'cm^3/(mol*s)'), n=1, Ea=(1540.75,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3OCHO => H2O + CH3OCO""", ) entry( - index = 1597, + index = 1590, label = "HO2 + CH3OCHO => H2O2 + CH3OCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(19190.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(19190.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3OCHO => H2O2 + CH3OCO""", ) entry( - index = 1598, + index = 1591, label = "CH3O + CH3OCHO => CH3OH + CH3OCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(64200,'cm^3/(mol*s)'), n=2, Ea=(3572.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(64200,'cm^3/(mol*s)'), n=2, Ea=(3572.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH3OCHO => CH3OH + CH3OCO""", ) entry( - index = 1599, + index = 1592, label = "CH2OH + CH3OCHO => CH3OH + CH3OCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(42450,'cm^3/(mol*s)'), n=2, Ea=(13045.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(42450,'cm^3/(mol*s)'), n=2, Ea=(13045.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CH3OCHO => CH3OH + CH3OCO""", ) entry( - index = 1600, + index = 1593, label = "HCO + CH3OCHO => CH2O + CH3OCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(15280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(15280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH3OCHO => CH2O + CH3OCO""", ) entry( - index = 1601, + index = 1594, label = "CH3CO + CH3OCHO => CH3CHO + CH3OCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(202500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(202500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CH3OCHO => CH3CHO + CH3OCO""", ) entry( - index = 1602, + index = 1595, label = "CH2CHO + CH3OCHO => CH3CHO + CH3OCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(34500,'cm^3/(mol*s)'), n=2, Ea=(14430.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(34500,'cm^3/(mol*s)'), n=2, Ea=(14430.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + CH3OCHO => CH3CHO + CH3OCO""", ) entry( - index = 1603, + index = 1596, label = "CH3OCHO + C3H3 => CH3OCO + C3H4-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OCHO + C3H3 => CH3OCO + C3H4-A""", ) entry( - index = 1604, + index = 1597, label = "HCCO + CH3OCHO => CH2CO + CH3OCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(64200,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(64200,'cm^3/(mol*s)'), n=2, Ea=(7661.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + CH3OCHO => CH2CO + CH3OCO""", ) entry( - index = 1605, + index = 1598, label = "CH3O2H + C3H5-S => CH3O2 + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2H + C3H5-S => CH3O2 + C3H6""", ) entry( - index = 1606, + index = 1599, label = "CH3O2H + C3H5-T => CH3O2 + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2H + C3H5-T => CH3O2 + C3H6""", ) entry( - index = 1607, + index = 1600, label = "CH3O2H + C4H5 => CH3O2 + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2H + C4H5 => CH3O2 + C4H6""", ) entry( - index = 1608, + index = 1601, label = "CH3O2H + C4H71-3 => CH3O2 + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(68000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(68000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2H + C4H71-3 => CH3O2 + C4H8-2""", ) entry( - index = 1609, + index = 1602, label = "CH3O2H + C4H3 => CH3O2 + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(81800,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81800,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2H + C4H3 => CH3O2 + C4H4""", ) entry( - index = 1610, + index = 1603, label = "CH3O2H + C6H5 => CH3O2 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.4e+07,'cm^3/(mol*s)'), n=1, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.4e+07,'cm^3/(mol*s)'), n=1, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2H + C6H5 => CH3O2 + C6H6""", ) entry( - index = 1611, + index = 1604, label = "CH3O2H + C5H5 => CH3O2 + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(68000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(68000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2H + C5H5 => CH3O2 + C5H6""", ) entry( - index = 1612, + index = 1605, label = "O + CH3O2H => OH + CH3O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.7e+06,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.7e+06,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3O2H => OH + CH3O2""", ) entry( - index = 1613, + index = 1606, label = "OH + CH3O2H => H2O + CH3O2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+09,'cm^3/(mol*s)'), n=1, Ea=(50,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+09,'cm^3/(mol*s)'), n=1, Ea=(50,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3O2H => H2O + CH3O2""", ) entry( - index = 1614, + index = 1607, label = "CH3O2H + CH3O => CH3O2 + CH3OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(85600,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(85600,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2H + CH3O => CH3O2 + CH3OH""", ) entry( - index = 1615, + index = 1608, label = "CH3O2H + CH2CHO => CH3O2 + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(46000,'cm^3/(mol*s)'), n=2, Ea=(11500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(46000,'cm^3/(mol*s)'), n=2, Ea=(11500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2H + CH2CHO => CH3O2 + CH3CHO""", ) entry( - index = 1616, + index = 1609, label = "CH3O2H + HCCO => CH3O2 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(85600,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(85600,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2H + HCCO => CH3O2 + CH2CO""", ) entry( - index = 1617, + index = 1610, label = "H + C2H3CHO => H2 + CO + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.16e+07,'cm^3/(mol*s)'), n=2, Ea=(2573.61,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.16e+07,'cm^3/(mol*s)'), n=2, Ea=(2573.61,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H3CHO => H2 + CO + C2H3""", ) entry( - index = 1618, + index = 1611, label = "CH3 + C2H3CHO => CO + CH4 + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(3516.32,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(3516.32,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H3CHO => CO + CH4 + C2H3""", ) entry( - index = 1619, + index = 1612, label = "C2H3 + C2H3CHO => CO + C2H4 + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(488160,'cm^3/(mol*s)'), n=2, Ea=(2479.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(488160,'cm^3/(mol*s)'), n=2, Ea=(2479.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3CHO => CO + C2H4 + C2H3""", ) entry( - index = 1620, + index = 1613, label = "C2H5 + C2H3CHO => CO + C2H6 + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(144000,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(144000,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H3CHO => CO + C2H6 + C2H3""", ) entry( - index = 1621, + index = 1614, label = "NC3H7 + C2H3CHO => CO + C2H3 + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(97200,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(97200,'cm^3/(mol*s)'), n=2, Ea=(5128.01,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C2H3CHO => CO + C2H3 + C3H8""", ) entry( - index = 1622, + index = 1615, label = "IC3H7 + C2H3CHO => CO + C2H3 + C3H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(97200,'cm^3/(mol*s)'), n=2, Ea=(8184.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(97200,'cm^3/(mol*s)'), n=2, Ea=(8184.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C2H3CHO => CO + C2H3 + C3H8""", ) entry( - index = 1623, + index = 1616, label = "C3H5-S + C2H3CHO => CO + C2H3 + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + C2H3CHO => CO + C2H3 + C3H6""", ) entry( - index = 1624, + index = 1617, label = "C3H5-T + C2H3CHO => CO + C2H3 + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + C2H3CHO => CO + C2H3 + C3H6""", ) entry( - index = 1625, + index = 1618, label = "C3H5-A + C2H3CHO => CO + C2H3 + C3H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(388080,'cm^3/(mol*s)'), n=2, Ea=(10972.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(388080,'cm^3/(mol*s)'), n=2, Ea=(10972.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C2H3CHO => CO + C2H3 + C3H6""", ) entry( - index = 1626, + index = 1619, label = "C2H3CHO + C4H5 => CO + C2H3 + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(3044.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + C4H5 => CO + C2H3 + C4H6""", ) entry( - index = 1627, + index = 1620, label = "C2H3CHO + C4H71-4 => CO + C2H3 + C4H8-1", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(97200,'cm^3/(mol*s)'), n=2, Ea=(5032.93,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(97200,'cm^3/(mol*s)'), n=2, Ea=(5032.93,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + C4H71-4 => CO + C2H3 + C4H8-1""", ) entry( - index = 1628, + index = 1621, label = "C2H3CHO + C4H71-3 => CO + C2H3 + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(244800,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(244800,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + C4H71-3 => CO + C2H3 + C4H8-2""", ) entry( - index = 1629, + index = 1622, label = "C2H3CHO + IC4H7 => CO + C2H3 + IC4H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(11840.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + IC4H7 => CO + C2H3 + IC4H8""", ) entry( - index = 1630, + index = 1623, label = "C2H3CHO + C4H3 => CO + C2H3 + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(294480,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(294480,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + C4H3 => CO + C2H3 + C4H4""", ) entry( - index = 1631, + index = 1624, label = "C2H3CHO + C6H5 => CO + C2H3 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.664e+08,'cm^3/(mol*s)'), n=1, Ea=(867.85,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.664e+08,'cm^3/(mol*s)'), n=1, Ea=(867.85,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + C6H5 => CO + C2H3 + C6H6""", ) entry( - index = 1632, + index = 1625, label = "C2H3CHO + C5H5 => CO + C2H3 + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(244800,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(244800,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + C5H5 => CO + C2H3 + C5H6""", ) entry( - index = 1633, + index = 1626, label = "O + C2H3CHO => OH + CO + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.692e+07,'cm^3/(mol*s)'), n=2, Ea=(1169.32,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.692e+07,'cm^3/(mol*s)'), n=2, Ea=(1169.32,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C2H3CHO => OH + CO + C2H3""", ) entry( - index = 1634, + index = 1627, label = "O2 + C2H3CHO => HO2 + CO + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.224e+07,'cm^3/(mol*s)'), n=2, Ea=(41405.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.224e+07,'cm^3/(mol*s)'), n=2, Ea=(41405.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H3CHO => HO2 + CO + C2H3""", ) entry( - index = 1635, + index = 1628, label = "HO2 + C2H3CHO => H2O2 + CO + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5.76e+06,'cm^3/(mol*s)'), n=2, Ea=(14062.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.76e+06,'cm^3/(mol*s)'), n=2, Ea=(14062.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H3CHO => H2O2 + CO + C2H3""", ) entry( - index = 1636, + index = 1629, label = "CH3O + C2H3CHO => CO + CH3OH + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(308160,'cm^3/(mol*s)'), n=2, Ea=(241.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(308160,'cm^3/(mol*s)'), n=2, Ea=(241.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C2H3CHO => CO + CH3OH + C2H3""", ) entry( - index = 1637, + index = 1630, label = "CH2OH + C2H3CHO => CO + CH3OH + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(203760,'cm^3/(mol*s)'), n=2, Ea=(8472.17,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(203760,'cm^3/(mol*s)'), n=2, Ea=(8472.17,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C2H3CHO => CO + CH3OH + C2H3""", ) entry( - index = 1638, + index = 1631, label = "HCO + C2H3CHO => CO + CH2O + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(907200,'cm^3/(mol*s)'), n=2, Ea=(10490.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(907200,'cm^3/(mol*s)'), n=2, Ea=(10490.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C2H3CHO => CO + CH2O + C2H3""", ) entry( - index = 1639, + index = 1632, label = "CH3CO + C2H3CHO => CO + C2H3 + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(972000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(972000,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C2H3CHO => CO + C2H3 + CH3CHO""", ) entry( - index = 1640, + index = 1633, label = "CH2CHO + C2H3CHO => CO + C2H3 + CH3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(165600,'cm^3/(mol*s)'), n=2, Ea=(9720.89,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(165600,'cm^3/(mol*s)'), n=2, Ea=(9720.89,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C2H3CHO => CO + C2H3 + CH3CHO""", ) entry( - index = 1641, + index = 1634, label = "C3H3 + C2H3CHO => CO + C2H3 + C3H4-A", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(194400,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C2H3CHO => CO + C2H3 + C3H4-A""", ) entry( - index = 1642, + index = 1635, label = "HCCO + C2H3CHO => CO + C2H3 + CH2CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(308160,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(308160,'cm^3/(mol*s)'), n=2, Ea=(3705.38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C2H3CHO => CO + C2H3 + CH2CO""", ) entry( - index = 1643, + index = 1636, label = "H + C3H6O => H2 + H + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.5e+06,'cm^3/(mol*s)'), n=2, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+06,'cm^3/(mol*s)'), n=2, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C3H6O => H2 + H + C2H3CHO""", ) entry( - index = 1644, + index = 1637, label = "CH3 + C3H6O => H + CH4 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C3H6O => H + CH4 + C2H3CHO""", ) entry( - index = 1645, + index = 1638, label = "C2H3 + C3H6O => H + C2H4 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(101700,'cm^3/(mol*s)'), n=2, Ea=(3900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(101700,'cm^3/(mol*s)'), n=2, Ea=(3900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C3H6O => H + C2H4 + C2H3CHO""", ) entry( - index = 1646, + index = 1639, label = "C2H5 + C3H6O => H + C2H6 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2, Ea=(6700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2, Ea=(6700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C3H6O => H + C2H6 + C2H3CHO""", ) entry( - index = 1647, + index = 1640, label = "NC3H7 + C3H6O => H + C3H8 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(20250,'cm^3/(mol*s)'), n=2, Ea=(6700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(20250,'cm^3/(mol*s)'), n=2, Ea=(6700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C3H6O => H + C3H8 + C2H3CHO""", ) entry( - index = 1648, + index = 1641, label = "IC3H7 + C3H6O => H + C3H8 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(20250,'cm^3/(mol*s)'), n=2, Ea=(9900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(20250,'cm^3/(mol*s)'), n=2, Ea=(9900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C3H6O => H + C3H8 + C2H3CHO""", ) entry( - index = 1649, + index = 1642, label = "C3H5-S + C3H6O => H + C3H6 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + C3H6O => H + C3H6 + C2H3CHO""", ) entry( - index = 1650, + index = 1643, label = "C3H5-T + C3H6O => H + C3H6 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + C3H6O => H + C3H6 + C2H3CHO""", ) entry( - index = 1651, + index = 1644, label = "C3H5-A + C3H6O => H + C3H6 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(80850,'cm^3/(mol*s)'), n=2, Ea=(12800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(80850,'cm^3/(mol*s)'), n=2, Ea=(12800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C3H6O => H + C3H6 + C2H3CHO""", ) entry( - index = 1652, + index = 1645, label = "C3H6O + C4H5 => H + C2H3CHO + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6O + C4H5 => H + C2H3CHO + C4H6""", ) entry( - index = 1653, + index = 1646, label = "C3H6O + C4H71-4 => H + C2H3CHO + C4H8-1", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(20250,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(20250,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6O + C4H71-4 => H + C2H3CHO + C4H8-1""", ) entry( - index = 1654, + index = 1647, label = "C3H6O + C4H71-3 => H + C2H3CHO + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(51000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(51000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6O + C4H71-3 => H + C2H3CHO + C4H8-2""", ) entry( - index = 1655, + index = 1648, label = "C3H6O + IC4H7 => H + C2H3CHO + IC4H8", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6O + IC4H7 => H + C2H3CHO + IC4H8""", ) entry( - index = 1656, + index = 1649, label = "C3H6O + C4H3 => H + C2H3CHO + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(61350,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(61350,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6O + C4H3 => H + C2H3CHO + C4H4""", ) entry( - index = 1657, + index = 1650, label = "C3H6O + C6H5 => H + C2H3CHO + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5.55e+07,'cm^3/(mol*s)'), n=1, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.55e+07,'cm^3/(mol*s)'), n=1, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6O + C6H5 => H + C2H3CHO + C6H6""", ) entry( - index = 1658, + index = 1651, label = "C3H6O + C5H5 => H + C2H3CHO + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(51000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(51000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6O + C5H5 => H + C2H3CHO + C5H6""", ) entry( - index = 1659, + index = 1652, label = "O + C3H6O => H + OH + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.525e+06,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.525e+06,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C3H6O => H + OH + C2H3CHO""", ) entry( - index = 1660, + index = 1653, label = "O2 + C3H6O => H + HO2 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.55e+06,'cm^3/(mol*s)'), n=2, Ea=(44000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.55e+06,'cm^3/(mol*s)'), n=2, Ea=(44000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C3H6O => H + HO2 + C2H3CHO""", ) entry( - index = 1661, + index = 1654, label = "OH + C3H6O => H + H2O + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.25e+09,'cm^3/(mol*s)'), n=1, Ea=(50,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.25e+09,'cm^3/(mol*s)'), n=1, Ea=(50,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + C3H6O => H + H2O + C2H3CHO""", ) entry( - index = 1662, + index = 1655, label = "HO2 + C3H6O => H + H2O2 + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(16000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(16000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C3H6O => H + H2O2 + C2H3CHO""", ) entry( - index = 1663, + index = 1656, label = "CH3O + C3H6O => H + CH3OH + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(64200,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(64200,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C3H6O => H + CH3OH + C2H3CHO""", ) entry( - index = 1664, + index = 1657, label = "CH2OH + C3H6O => H + CH3OH + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(42450,'cm^3/(mol*s)'), n=2, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(42450,'cm^3/(mol*s)'), n=2, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C3H6O => H + CH3OH + C2H3CHO""", ) entry( - index = 1665, + index = 1658, label = "HCO + C3H6O => H + CH2O + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(12300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(12300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C3H6O => H + CH2O + C2H3CHO""", ) entry( - index = 1666, + index = 1659, label = "CH3CO + C3H6O => H + CH3CHO + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(202500,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(202500,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C3H6O => H + CH3CHO + C2H3CHO""", ) entry( - index = 1667, + index = 1660, label = "CH2CHO + C3H6O => H + CH3CHO + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(34500,'cm^3/(mol*s)'), n=2, Ea=(11500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(34500,'cm^3/(mol*s)'), n=2, Ea=(11500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C3H6O => H + CH3CHO + C2H3CHO""", ) entry( - index = 1668, + index = 1661, label = "C3H6O + C3H3 => H + C3H4-A + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6O + C3H3 => H + C3H4-A + C2H3CHO""", ) entry( - index = 1669, + index = 1662, label = "HCCO + C3H6O => H + CH2CO + C2H3CHO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(64200,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(64200,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C3H6O => H + CH2CO + C2H3CHO""", ) entry( - index = 1670, + index = 1663, label = "C2H3 + C4H4 => C2H4 + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(949200,'cm^3/(mol*s)'), n=2, Ea=(8723.82,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(949200,'cm^3/(mol*s)'), n=2, Ea=(8723.82,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C4H4 => C2H4 + C4H3""", ) entry( - index = 1671, + index = 1664, label = "C2H5 + C4H4 => C2H6 + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(280000,'cm^3/(mol*s)'), n=2, Ea=(12649.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(280000,'cm^3/(mol*s)'), n=2, Ea=(12649.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C4H4 => C2H6 + C4H3""", ) entry( - index = 1672, + index = 1665, label = "NC3H7 + C4H4 => C3H8 + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(12649.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(12649.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C4H4 => C3H8 + C4H3""", ) entry( - index = 1673, + index = 1666, label = "IC3H7 + C4H4 => C3H8 + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(16423.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(16423.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C4H4 => C3H8 + C4H3""", ) entry( - index = 1674, + index = 1667, label = "C3H5-S + C4H4 => C3H6 + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(10322.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(10322.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + C4H4 => C3H6 + C4H3""", ) entry( - index = 1675, + index = 1668, label = "C3H5-T + C4H4 => C3H6 + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(10322.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(10322.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + C4H4 => C3H6 + C4H3""", ) entry( - index = 1676, + index = 1669, label = "C3H5-A + C4H4 => C3H6 + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(754600,'cm^3/(mol*s)'), n=2, Ea=(20110.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(754600,'cm^3/(mol*s)'), n=2, Ea=(20110.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C4H4 => C3H6 + C4H3""", ) entry( - index = 1677, + index = 1670, label = "C4H5 + C4H4 => C4H6 + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(9464.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(9464.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + C4H4 => C4H6 + C4H3""", ) entry( - index = 1678, + index = 1671, label = "C4H71-4 + C4H4 => C4H8-1 + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(12868.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(189000,'cm^3/(mol*s)'), n=2, Ea=(12868.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-4 + C4H4 => C4H8-1 + C4H3""", ) entry( - index = 1679, + index = 1672, label = "C4H71-3 + C4H4 => C4H8-2 + C4H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(476000,'cm^3/(mol*s)'), n=2, Ea=(21138.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(476000,'cm^3/(mol*s)'), n=2, Ea=(21138.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 + C4H4 => C4H8-2 + C4H3""", ) entry( - index = 1680, + index = 1673, label = "IC4H7 + C4H4 => IC4H8 + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(21138.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(21138.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7 + C4H4 => IC4H8 + C4H3""", ) entry( - index = 1681, + index = 1674, label = "C4H4 + C6H5 => C4H3 + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(5.18e+08,'cm^3/(mol*s)'), n=1, Ea=(5670.82,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.18e+08,'cm^3/(mol*s)'), n=1, Ea=(5670.82,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + C6H5 => C4H3 + C6H6""", ) entry( - index = 1682, + index = 1675, label = "C4H4 + C5H5 => C4H3 + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(476000,'cm^3/(mol*s)'), n=2, Ea=(21480.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(476000,'cm^3/(mol*s)'), n=2, Ea=(21480.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + C5H5 => C4H3 + C5H6""", ) entry( - index = 1683, + index = 1676, label = "O + C4H4 => OH + C4H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.29e+07,'cm^3/(mol*s)'), n=2, Ea=(7822.71,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.29e+07,'cm^3/(mol*s)'), n=2, Ea=(7822.71,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C4H4 => OH + C4H3""", ) entry( - index = 1684, + index = 1677, label = "HO2 + C4H4 => H2O2 + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.12e+07,'cm^3/(mol*s)'), n=2, Ea=(24334.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e+07,'cm^3/(mol*s)'), n=2, Ea=(24334.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C4H4 => H2O2 + C4H3""", ) entry( - index = 1685, + index = 1678, label = "CH3O + C4H4 => CH3OH + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(599200,'cm^3/(mol*s)'), n=2, Ea=(6194.94,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(599200,'cm^3/(mol*s)'), n=2, Ea=(6194.94,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C4H4 => CH3OH + C4H3""", ) entry( - index = 1686, + index = 1679, label = "CH2OH + C4H4 => CH3OH + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(396200,'cm^3/(mol*s)'), n=2, Ea=(16773,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(396200,'cm^3/(mol*s)'), n=2, Ea=(16773,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C4H4 => CH3OH + C4H3""", ) entry( - index = 1687, + index = 1680, label = "HCO + C4H4 => CH2O + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.764e+06,'cm^3/(mol*s)'), n=2, Ea=(19742.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.764e+06,'cm^3/(mol*s)'), n=2, Ea=(19742.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C4H4 => CH2O + C4H3""", ) entry( - index = 1688, + index = 1681, label = "CH3CO + C4H4 => CH3CHO + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.89e+06,'cm^3/(mol*s)'), n=2, Ea=(21686.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.89e+06,'cm^3/(mol*s)'), n=2, Ea=(21686.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C4H4 => CH3CHO + C4H3""", ) entry( - index = 1689, + index = 1682, label = "CH2CHO + C4H4 => CH3CHO + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(322000,'cm^3/(mol*s)'), n=2, Ea=(18821.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(322000,'cm^3/(mol*s)'), n=2, Ea=(18821.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C4H4 => CH3CHO + C4H3""", ) entry( - index = 1690, + index = 1683, label = "C3H3 + C4H4 => C3H4-A + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(20622.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(20622.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C4H4 => C3H4-A + C4H3""", ) entry( - index = 1691, + index = 1684, label = "HCCO + C4H4 => CH2CO + C4H3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(599200,'cm^3/(mol*s)'), n=2, Ea=(10320.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(599200,'cm^3/(mol*s)'), n=2, Ea=(10320.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C4H4 => CH2CO + C4H3""", ) entry( - index = 1692, + index = 1685, label = "H + C4H6 => H2 + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(7.2e+07,'cm^3/(mol*s)'), n=2, Ea=(9360.63,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.2e+07,'cm^3/(mol*s)'), n=2, Ea=(9360.63,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H6 => H2 + C4H5""", ) entry( - index = 1693, + index = 1686, label = "CH3 + C4H6 => CH4 + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(720000,'cm^3/(mol*s)'), n=2, Ea=(10218.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(720000,'cm^3/(mol*s)'), n=2, Ea=(10218.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C4H6 => CH4 + C4H5""", ) entry( - index = 1694, + index = 1687, label = "C2H5 + C4H6 => C2H6 + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(480000,'cm^3/(mol*s)'), n=2, Ea=(12862.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(480000,'cm^3/(mol*s)'), n=2, Ea=(12862.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C4H6 => C2H6 + C4H5""", ) entry( - index = 1695, + index = 1688, label = "NC3H7 + C4H6 => C3H8 + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(324000,'cm^3/(mol*s)'), n=2, Ea=(12862.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(324000,'cm^3/(mol*s)'), n=2, Ea=(12862.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C4H6 => C3H8 + C4H5""", ) entry( - index = 1696, + index = 1689, label = "IC3H7 + C4H6 => C3H8 + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(324000,'cm^3/(mol*s)'), n=2, Ea=(16662.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(324000,'cm^3/(mol*s)'), n=2, Ea=(16662.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C4H6 => C3H8 + C4H5""", ) entry( - index = 1697, + index = 1690, label = "C3H5-S + C4H6 => C3H6 + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(648000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(648000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + C4H6 => C3H6 + C4H5""", ) entry( - index = 1698, + index = 1691, label = "C3H5-T + C4H6 => C3H6 + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(648000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(648000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + C4H6 => C3H6 + C4H5""", ) entry( - index = 1699, + index = 1692, label = "C4H71-4 + C4H6 => C4H8-1 + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(324000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(324000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-4 + C4H6 => C4H8-1 + C4H5""", ) entry( - index = 1700, + index = 1693, label = "C4H71-3 + C4H6 => C4H8-2 + C4H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(816000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(816000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 + C4H6 => C4H8-2 + C4H5""", ) entry( - index = 1701, + index = 1694, label = "IC4H7 + C4H6 => IC4H8 + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(648000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(648000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7 + C4H6 => IC4H8 + C4H5""", ) entry( - index = 1702, + index = 1695, label = "C4H6 + C4H3 => C4H5 + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(981600,'cm^3/(mol*s)'), n=2, Ea=(10464.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(981600,'cm^3/(mol*s)'), n=2, Ea=(10464.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C4H3 => C4H5 + C4H4""", ) entry( - index = 1703, + index = 1696, label = "C4H6 + C6H5 => C4H5 + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(8.88e+08,'cm^3/(mol*s)'), n=1, Ea=(5707.64,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.88e+08,'cm^3/(mol*s)'), n=1, Ea=(5707.64,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C6H5 => C4H5 + C6H6""", ) entry( - index = 1704, + index = 1697, label = "C4H6 + C5H5 => C4H5 + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(816000,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(816000,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C5H5 => C4H5 + C5H6""", ) entry( - index = 1705, + index = 1698, label = "CH3O + C4H6 => CH3OH + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.0272e+06,'cm^3/(mol*s)'), n=2, Ea=(6352.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.0272e+06,'cm^3/(mol*s)'), n=2, Ea=(6352.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C4H6 => CH3OH + C4H5""", ) entry( - index = 1706, + index = 1699, label = "CH2OH + C4H6 => CH3OH + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(679200,'cm^3/(mol*s)'), n=2, Ea=(17013.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(679200,'cm^3/(mol*s)'), n=2, Ea=(17013.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C4H6 => CH3OH + C4H5""", ) entry( - index = 1707, + index = 1700, label = "HCO + C4H6 => CH2O + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(3.024e+06,'cm^3/(mol*s)'), n=2, Ea=(20100.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.024e+06,'cm^3/(mol*s)'), n=2, Ea=(20100.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C4H6 => CH2O + C4H5""", ) entry( - index = 1708, + index = 1701, label = "CH3CO + C4H6 => CH3CHO + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(3.24e+06,'cm^3/(mol*s)'), n=2, Ea=(22055.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.24e+06,'cm^3/(mol*s)'), n=2, Ea=(22055.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C4H6 => CH3CHO + C4H5""", ) entry( - index = 1709, + index = 1702, label = "CH2CHO + C4H6 => CH3CHO + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(552000,'cm^3/(mol*s)'), n=2, Ea=(19174.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(552000,'cm^3/(mol*s)'), n=2, Ea=(19174.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C4H6 => CH3CHO + C4H5""", ) entry( - index = 1710, + index = 1703, label = "HCCO + C4H6 => CH2CO + C4H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.0272e+06,'cm^3/(mol*s)'), n=2, Ea=(10421.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.0272e+06,'cm^3/(mol*s)'), n=2, Ea=(10421.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C4H6 => CH2CO + C4H5""", ) entry( - index = 1711, + index = 1704, label = "H + C4H8-1 => H2 + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.8e+07,'cm^3/(mol*s)'), n=2, Ea=(4389.88,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+07,'cm^3/(mol*s)'), n=2, Ea=(4389.88,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H8-1 => H2 + C4H71-3""", ) entry( - index = 1712, + index = 1705, label = "CH3 + C4H8-1 => CH4 + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(180000,'cm^3/(mol*s)'), n=2, Ea=(5638.84,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(180000,'cm^3/(mol*s)'), n=2, Ea=(5638.84,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C4H8-1 => CH4 + C4H71-3""", ) entry( - index = 1713, + index = 1706, label = "C2H3 + C4H8-1 => C2H4 + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(406800,'cm^3/(mol*s)'), n=2, Ea=(4567.03,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(406800,'cm^3/(mol*s)'), n=2, Ea=(4567.03,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C4H8-1 => C2H4 + C4H71-3""", ) entry( - index = 1714, + index = 1707, label = "C2H5 + C4H8-1 => C2H6 + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2, Ea=(6963.05,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2, Ea=(6963.05,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C4H8-1 => C2H6 + C4H71-3""", ) entry( - index = 1715, + index = 1708, label = "NC3H7 + C4H8-1 => C3H8 + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6963.05,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6963.05,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C4H8-1 => C3H8 + C4H71-3""", ) entry( - index = 1716, + index = 1709, label = "IC3H7 + C4H8-1 => C3H8 + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(10163,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(10163,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C4H8-1 => C3H8 + C4H71-3""", ) entry( - index = 1717, + index = 1710, label = "C3H5-S + C4H8-1 => C3H6 + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + C4H8-1 => C3H6 + C4H71-3""", ) entry( - index = 1718, + index = 1711, label = "C3H5-T + C4H8-1 => C3H6 + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + C4H8-1 => C3H6 + C4H71-3""", ) entry( - index = 1719, + index = 1712, label = "C3H5-A + C4H8-1 => C3H6 + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(323400,'cm^3/(mol*s)'), n=2, Ea=(12800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(323400,'cm^3/(mol*s)'), n=2, Ea=(12800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C4H8-1 => C3H6 + C4H71-3""", ) entry( - index = 1720, + index = 1713, label = "C4H8-1 + C4H5 => C4H71-3 + C4H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(5167.03,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(5167.03,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C4H5 => C4H71-3 + C4H6""", ) entry( - index = 1721, + index = 1714, label = "C4H8-1 + C4H71-4 => C4H8-1 + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C4H71-4 => C4H8-1 + C4H71-3""", ) entry( - index = 1722, + index = 1715, label = "C4H8-1 + C4H71-3 => C4H8-2 + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(204000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(204000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C4H71-3 => C4H8-2 + C4H71-3""", ) entry( - index = 1723, + index = 1716, label = "IC4H7 + C4H8-1 => IC4H8 + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7 + C4H8-1 => IC4H8 + C4H71-3""", ) entry( - index = 1724, + index = 1717, label = "C4H8-1 + C4H3 => C4H71-3 + C4H4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(245400,'cm^3/(mol*s)'), n=2, Ea=(5838.84,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(245400,'cm^3/(mol*s)'), n=2, Ea=(5838.84,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C4H3 => C4H71-3 + C4H4""", ) entry( - index = 1725, + index = 1718, label = "C4H8-1 + C6H5 => C4H71-3 + C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.22e+08,'cm^3/(mol*s)'), n=1, Ea=(2667.03,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.22e+08,'cm^3/(mol*s)'), n=1, Ea=(2667.03,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C6H5 => C4H71-3 + C6H6""", ) entry( - index = 1726, + index = 1719, label = "C4H8-1 + C5H5 => C4H71-3 + C5H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(204000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(204000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C5H5 => C4H71-3 + C5H6""", ) entry( - index = 1727, + index = 1720, label = "CH2OH + C4H8-1 => CH3OH + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(169800,'cm^3/(mol*s)'), n=2, Ea=(10463,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(169800,'cm^3/(mol*s)'), n=2, Ea=(10463,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C4H8-1 => CH3OH + C4H71-3""", ) entry( - index = 1728, + index = 1721, label = "HCO + C4H8-1 => CH2O + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(756000,'cm^3/(mol*s)'), n=2, Ea=(12140.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(756000,'cm^3/(mol*s)'), n=2, Ea=(12140.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C4H8-1 => CH2O + C4H71-3""", ) entry( - index = 1729, + index = 1722, label = "CH3CO + C4H8-1 => CH3CHO + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(13840.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(13840.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C4H8-1 => CH3CHO + C4H71-3""", ) entry( - index = 1730, + index = 1723, label = "CH2CHO + C4H8-1 => CH3CHO + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(138000,'cm^3/(mol*s)'), n=2, Ea=(11340.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(138000,'cm^3/(mol*s)'), n=2, Ea=(11340.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C4H8-1 => CH3CHO + C4H71-3""", ) entry( - index = 1731, + index = 1724, label = "C3H3 + C4H8-1 => C3H4-A + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(14667,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(14667,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C4H8-1 => C3H4-A + C4H71-3""", ) entry( - index = 1732, + index = 1725, label = "HCCO + C4H8-1 => CH2CO + C4H71-3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(256800,'cm^3/(mol*s)'), n=2, Ea=(5867.03,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(256800,'cm^3/(mol*s)'), n=2, Ea=(5867.03,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C4H8-1 => CH2CO + C4H71-3""", ) entry( - index = 1733, + index = 1726, label = "H + C4H8-1 => H2 + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(9e+06,'cm^3/(mol*s)'), n=2, Ea=(6024.83,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+06,'cm^3/(mol*s)'), n=2, Ea=(6024.83,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C4H8-1 => H2 + C4H71-4""", ) entry( - index = 1734, + index = 1727, label = "CH3 + C4H8-1 => CH4 + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(90000,'cm^3/(mol*s)'), n=2, Ea=(6911.97,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(90000,'cm^3/(mol*s)'), n=2, Ea=(6911.97,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C4H8-1 => CH4 + C4H71-4""", ) entry( - index = 1735, + index = 1728, label = "C2H3 + C4H8-1 => C2H4 + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(203400,'cm^3/(mol*s)'), n=2, Ea=(5684.29,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(203400,'cm^3/(mol*s)'), n=2, Ea=(5684.29,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C4H8-1 => C2H4 + C4H71-4""", ) entry( - index = 1736, + index = 1729, label = "C2H5 + C4H8-1 => C2H6 + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(60000,'cm^3/(mol*s)'), n=2, Ea=(9070.21,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(60000,'cm^3/(mol*s)'), n=2, Ea=(9070.21,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C4H8-1 => C2H6 + C4H71-4""", ) entry( - index = 1737, + index = 1730, label = "NC3H7 + C4H8-1 => C3H8 + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(9070.21,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(9070.21,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C4H8-1 => C3H8 + C4H71-4""", ) entry( - index = 1738, + index = 1731, label = "IC3H7 + C4H8-1 => C3H8 + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(12506.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40500,'cm^3/(mol*s)'), n=2, Ea=(12506.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C4H8-1 => C3H8 + C4H71-4""", ) entry( - index = 1739, + index = 1732, label = "C3H5-S + C4H8-1 => C3H6 + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + C4H8-1 => C3H6 + C4H71-4""", ) entry( - index = 1740, + index = 1733, label = "C3H5-T + C4H8-1 => C3H6 + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6897.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + C4H8-1 => C3H6 + C4H71-4""", ) entry( - index = 1741, + index = 1734, label = "C3H5-A + C4H8-1 => C3H6 + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(161700,'cm^3/(mol*s)'), n=2, Ea=(15810.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(161700,'cm^3/(mol*s)'), n=2, Ea=(15810.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C4H8-1 => C3H6 + C4H71-4""", ) entry( - index = 1742, + index = 1735, label = "C4H8-1 + C4H5 => C4H71-4 + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6342.26,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6342.26,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C4H5 => C4H71-4 + C4H6""", ) entry( - index = 1743, + index = 1736, label = "C4H8-1 + C4H71-3 => C4H8-2 + C4H71-4", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C4H71-3 => C4H8-2 + C4H71-4""", ) entry( - index = 1744, + index = 1737, label = "IC4H7 + C4H8-1 => IC4H8 + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(16763,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7 + C4H8-1 => IC4H8 + C4H71-4""", ) entry( - index = 1745, + index = 1738, label = "C4H8-1 + C4H3 => C4H71-4 + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(122700,'cm^3/(mol*s)'), n=2, Ea=(7129.99,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(122700,'cm^3/(mol*s)'), n=2, Ea=(7129.99,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C4H3 => C4H71-4 + C4H4""", ) entry( - index = 1746, + index = 1739, label = "C4H8-1 + C6H5 => C4H71-4 + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.11e+08,'cm^3/(mol*s)'), n=1, Ea=(3309.53,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.11e+08,'cm^3/(mol*s)'), n=1, Ea=(3309.53,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C6H5 => C4H71-4 + C6H6""", ) entry( - index = 1747, + index = 1740, label = "C4H8-1 + C5H5 => C4H71-4 + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(102000,'cm^3/(mol*s)'), n=2, Ea=(17080.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H8-1 + C5H5 => C4H71-4 + C5H6""", ) entry( - index = 1748, + index = 1741, label = "CH2OH + C4H8-1 => CH3OH + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(84900,'cm^3/(mol*s)'), n=2, Ea=(12826.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(84900,'cm^3/(mol*s)'), n=2, Ea=(12826.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C4H8-1 => CH3OH + C4H71-4""", ) entry( - index = 1749, + index = 1742, label = "HCO + C4H8-1 => CH2O + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(15412.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(378000,'cm^3/(mol*s)'), n=2, Ea=(15412.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C4H8-1 => CH2O + C4H71-4""", ) entry( - index = 1750, + index = 1743, label = "CH3CO + C4H8-1 => CH3CHO + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(405000,'cm^3/(mol*s)'), n=2, Ea=(17213.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(405000,'cm^3/(mol*s)'), n=2, Ea=(17213.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C4H8-1 => CH3CHO + C4H71-4""", ) entry( - index = 1751, + index = 1744, label = "CH2CHO + C4H8-1 => CH3CHO + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(69000,'cm^3/(mol*s)'), n=2, Ea=(14563.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(69000,'cm^3/(mol*s)'), n=2, Ea=(14563.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C4H8-1 => CH3CHO + C4H71-4""", ) entry( - index = 1752, + index = 1745, label = "C3H3 + C4H8-1 => C3H4-A + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(16525.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(16525.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C4H8-1 => C3H4-A + C4H71-4""", ) entry( - index = 1753, + index = 1746, label = "HCCO + C4H8-1 => CH2CO + C4H71-4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(7106.53,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(7106.53,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C4H8-1 => CH2CO + C4H71-4""", ) entry( - index = 1754, + index = 1747, label = "H + IC4H8 => H2 + IC4H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.8e+07,'cm^3/(mol*s)'), n=2, Ea=(4389.88,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+07,'cm^3/(mol*s)'), n=2, Ea=(4389.88,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + IC4H8 => H2 + IC4H7""", ) entry( - index = 1755, + index = 1748, label = "CH3 + IC4H8 => CH4 + IC4H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(180000,'cm^3/(mol*s)'), n=2, Ea=(5638.84,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(180000,'cm^3/(mol*s)'), n=2, Ea=(5638.84,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + IC4H8 => CH4 + IC4H7""", ) entry( - index = 1756, + index = 1749, label = "C2H3 + IC4H8 => C2H4 + IC4H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(406800,'cm^3/(mol*s)'), n=2, Ea=(4567.03,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(406800,'cm^3/(mol*s)'), n=2, Ea=(4567.03,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + IC4H8 => C2H4 + IC4H7""", ) entry( - index = 1757, + index = 1750, label = "C2H5 + IC4H8 => C2H6 + IC4H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2, Ea=(6963.05,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2, Ea=(6963.05,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + IC4H8 => C2H6 + IC4H7""", ) entry( - index = 1758, + index = 1751, label = "NC3H7 + IC4H8 => C3H8 + IC4H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6963.05,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6963.05,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + IC4H8 => C3H8 + IC4H7""", ) entry( - index = 1759, + index = 1752, label = "IC3H7 + IC4H8 => C3H8 + IC4H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(10163,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(10163,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + IC4H8 => C3H8 + IC4H7""", ) entry( - index = 1760, + index = 1753, label = "IC4H8 + C4H5 => IC4H7 + C4H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(5167.03,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(5167.03,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + C4H5 => IC4H7 + C4H6""", ) entry( - index = 1761, + index = 1754, label = "IC4H8 + C4H71-4 => IC4H7 + C4H8-1", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81000,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + C4H71-4 => IC4H7 + C4H8-1""", ) entry( - index = 1762, + index = 1755, label = "IC4H8 + C4H71-3 => IC4H7 + C4H8-2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(204000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(204000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + C4H71-3 => IC4H7 + C4H8-2""", ) entry( - index = 1763, + index = 1756, label = "IC4H8 + C4H3 => IC4H7 + C4H4", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(245400,'cm^3/(mol*s)'), n=2, Ea=(5838.84,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(245400,'cm^3/(mol*s)'), n=2, Ea=(5838.84,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + C4H3 => IC4H7 + C4H4""", ) entry( - index = 1764, + index = 1757, label = "IC4H8 + C6H5 => IC4H7 + C6H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(2.22e+08,'cm^3/(mol*s)'), n=1, Ea=(2667.03,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.22e+08,'cm^3/(mol*s)'), n=1, Ea=(2667.03,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + C6H5 => IC4H7 + C6H6""", ) entry( - index = 1765, + index = 1758, label = "IC4H8 + C5H5 => IC4H7 + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(204000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(204000,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H8 + C5H5 => IC4H7 + C5H6""", ) entry( - index = 1766, + index = 1759, label = "CH2OH + IC4H8 => CH3OH + IC4H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(169800,'cm^3/(mol*s)'), n=2, Ea=(10463,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(169800,'cm^3/(mol*s)'), n=2, Ea=(10463,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + IC4H8 => CH3OH + IC4H7""", ) entry( - index = 1767, + index = 1760, label = "HCO + IC4H8 => CH2O + IC4H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(756000,'cm^3/(mol*s)'), n=2, Ea=(12140.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(756000,'cm^3/(mol*s)'), n=2, Ea=(12140.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + IC4H8 => CH2O + IC4H7""", ) entry( - index = 1768, + index = 1761, label = "CH3CO + IC4H8 => CH3CHO + IC4H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(13840.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=2, Ea=(13840.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + IC4H8 => CH3CHO + IC4H7""", ) entry( - index = 1769, + index = 1762, label = "CH2CHO + IC4H8 => CH3CHO + IC4H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(138000,'cm^3/(mol*s)'), n=2, Ea=(11340.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(138000,'cm^3/(mol*s)'), n=2, Ea=(11340.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + IC4H8 => CH3CHO + IC4H7""", ) entry( - index = 1770, + index = 1763, label = "C3H3 + IC4H8 => C3H4-A + IC4H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(14667,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2, Ea=(14667,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + IC4H8 => C3H4-A + IC4H7""", ) entry( - index = 1771, + index = 1764, label = "HCCO + IC4H8 => CH2CO + IC4H7", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(256800,'cm^3/(mol*s)'), n=2, Ea=(5867.03,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(256800,'cm^3/(mol*s)'), n=2, Ea=(5867.03,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + IC4H8 => CH2CO + IC4H7""", ) entry( - index = 1772, + index = 1765, label = "C2H5 + C5H6 => C2H6 + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(200000,'cm^3/(mol*s)'), n=2, Ea=(6980.29,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(200000,'cm^3/(mol*s)'), n=2, Ea=(6980.29,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C5H6 => C2H6 + C5H5""", ) entry( - index = 1773, + index = 1766, label = "NC3H7 + C5H6 => C3H8 + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(135000,'cm^3/(mol*s)'), n=2, Ea=(6980.29,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(135000,'cm^3/(mol*s)'), n=2, Ea=(6980.29,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C5H6 => C3H8 + C5H5""", ) entry( - index = 1774, + index = 1767, label = "IC3H7 + C5H6 => C3H8 + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(135000,'cm^3/(mol*s)'), n=2, Ea=(10180.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(135000,'cm^3/(mol*s)'), n=2, Ea=(10180.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C5H6 => C3H8 + C5H5""", ) entry( - index = 1775, + index = 1768, label = "C3H5-S + C5H6 => C3H6 + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(270000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(270000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + C5H6 => C3H6 + C5H5""", ) entry( - index = 1776, + index = 1769, label = "C3H5-T + C5H6 => C3H6 + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(270000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(270000,'cm^3/(mol*s)'), n=2, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + C5H6 => C3H6 + C5H5""", ) entry( - index = 1777, + index = 1770, label = "C3H5-A + C5H6 => C3H6 + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(539000,'cm^3/(mol*s)'), n=2, Ea=(12800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(539000,'cm^3/(mol*s)'), n=2, Ea=(12800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C5H6 => C3H6 + C5H5""", ) entry( - index = 1778, + index = 1771, label = "C4H5 + C5H6 => C4H6 + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(270000,'cm^3/(mol*s)'), n=2, Ea=(5210.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(270000,'cm^3/(mol*s)'), n=2, Ea=(5210.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + C5H6 => C4H6 + C5H5""", ) entry( - index = 1779, + index = 1772, label = "C4H71-4 + C5H6 => C4H8-1 + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(135000,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(135000,'cm^3/(mol*s)'), n=2, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-4 + C5H6 => C4H8-1 + C5H5""", ) entry( - index = 1780, + index = 1773, label = "C4H71-3 + C5H6 => C4H8-2 + C5H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 + C5H6 => C4H8-2 + C5H5""", ) entry( - index = 1781, + index = 1774, label = "IC4H7 + C5H6 => IC4H8 + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(270000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(270000,'cm^3/(mol*s)'), n=2, Ea=(13700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7 + C5H6 => IC4H8 + C5H5""", ) entry( - index = 1782, + index = 1775, label = "C4H3 + C5H6 => C4H4 + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(409000,'cm^3/(mol*s)'), n=2, Ea=(5880.69,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(409000,'cm^3/(mol*s)'), n=2, Ea=(5880.69,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3 + C5H6 => C4H4 + C5H5""", ) entry( - index = 1783, + index = 1776, label = "C6H5 + C5H6 => C6H6 + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(3.7e+08,'cm^3/(mol*s)'), n=1, Ea=(2710.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+08,'cm^3/(mol*s)'), n=1, Ea=(2710.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + C5H6 => C6H6 + C5H5""", ) entry( - index = 1784, + index = 1777, label = "O + C5H6 => OH + C5H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.35e+07,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.35e+07,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + C5H6 => OH + C5H5""", ) entry( - index = 1785, + index = 1778, label = "O2 + C5H6 => HO2 + C5H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2, Ea=(44000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2, Ea=(44000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C5H6 => HO2 + C5H5""", ) entry( - index = 1786, + index = 1779, label = "HO2 + C5H6 => H2O2 + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(8e+06,'cm^3/(mol*s)'), n=2, Ea=(15514.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+06,'cm^3/(mol*s)'), n=2, Ea=(15514.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C5H6 => H2O2 + C5H5""", ) entry( - index = 1787, + index = 1780, label = "CH3O + C5H6 => CH3OH + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(428000,'cm^3/(mol*s)'), n=2, Ea=(1780.29,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(428000,'cm^3/(mol*s)'), n=2, Ea=(1780.29,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C5H6 => CH3OH + C5H5""", ) entry( - index = 1788, + index = 1781, label = "CH2OH + C5H6 => CH3OH + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(283000,'cm^3/(mol*s)'), n=2, Ea=(10480.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(283000,'cm^3/(mol*s)'), n=2, Ea=(10480.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C5H6 => CH3OH + C5H5""", ) entry( - index = 1789, + index = 1782, label = "HCO + C5H6 => CH2O + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.26e+06,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+06,'cm^3/(mol*s)'), n=2, Ea=(12129.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C5H6 => CH2O + C5H5""", ) entry( - index = 1790, + index = 1783, label = "CH3CO + C5H6 => CH3CHO + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.35e+06,'cm^3/(mol*s)'), n=2, Ea=(13829.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.35e+06,'cm^3/(mol*s)'), n=2, Ea=(13829.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C5H6 => CH3CHO + C5H5""", ) entry( - index = 1791, + index = 1784, label = "CH2CHO + C5H6 => CH3CHO + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(230000,'cm^3/(mol*s)'), n=2, Ea=(11329.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(230000,'cm^3/(mol*s)'), n=2, Ea=(11329.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C5H6 => CH3CHO + C5H5""", ) entry( - index = 1792, + index = 1785, label = "C3H3 + C5H6 => C3H4-A + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(270000,'cm^3/(mol*s)'), n=2, Ea=(14710.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(270000,'cm^3/(mol*s)'), n=2, Ea=(14710.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C5H6 => C3H4-A + C5H5""", ) entry( - index = 1793, + index = 1786, label = "HCCO + C5H6 => CH2CO + C5H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(428000,'cm^3/(mol*s)'), n=2, Ea=(5910.72,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(428000,'cm^3/(mol*s)'), n=2, Ea=(5910.72,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C5H6 => CH2CO + C5H5""", ) entry( - index = 1794, + index = 1787, label = "CH3 + C6H6 => CH4 + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(480000,'cm^3/(mol*s)'), n=2, Ea=(8925.13,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(480000,'cm^3/(mol*s)'), n=2, Ea=(8925.13,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C6H6 => CH4 + C6H5""", ) entry( - index = 1795, + index = 1788, label = "C2H3 + C6H6 => C2H4 + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(1.0848e+06,'cm^3/(mol*s)'), n=2, Ea=(7460.65,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.0848e+06,'cm^3/(mol*s)'), n=2, Ea=(7460.65,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C6H6 => C2H4 + C6H5""", ) entry( - index = 1796, + index = 1789, label = "C2H5 + C6H6 => C2H6 + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(320000,'cm^3/(mol*s)'), n=2, Ea=(12330.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(320000,'cm^3/(mol*s)'), n=2, Ea=(12330.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C6H6 => C2H6 + C6H5""", ) entry( - index = 1797, + index = 1790, label = "NC3H7 + C6H6 => C3H8 + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(12330.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(12330.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C6H6 => C3H8 + C6H5""", ) entry( - index = 1798, + index = 1791, label = "IC3H7 + C6H6 => C3H8 + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(16129.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(16129.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C6H6 => C3H8 + C6H5""", ) entry( - index = 1799, + index = 1792, label = "C3H5-S + C6H6 => C3H6 + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(432000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(432000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-S + C6H6 => C3H6 + C6H5""", ) entry( - index = 1800, + index = 1793, label = "C3H5-T + C6H6 => C3H6 + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(432000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(432000,'cm^3/(mol*s)'), n=2, Ea=(10579.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-T + C6H6 => C3H6 + C6H5""", ) entry( - index = 1801, + index = 1794, label = "C3H5-A + C6H6 => C3H6 + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(862400,'cm^3/(mol*s)'), n=2, Ea=(20432.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(862400,'cm^3/(mol*s)'), n=2, Ea=(20432.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C6H6 => C3H6 + C6H5""", ) entry( - index = 1802, + index = 1795, label = "C4H5 + C6H6 => C4H6 + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(432000,'cm^3/(mol*s)'), n=2, Ea=(8207.64,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(432000,'cm^3/(mol*s)'), n=2, Ea=(8207.64,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + C6H6 => C4H6 + C6H5""", ) entry( - index = 1803, + index = 1796, label = "C4H71-4 + C6H6 => C4H8-1 + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(216000,'cm^3/(mol*s)'), n=2, Ea=(13144.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-4 + C6H6 => C4H8-1 + C6H5""", ) entry( - index = 1804, + index = 1797, label = "C4H71-3 + C6H6 => C4H8-2 + C6H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(544000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(544000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H71-3 + C6H6 => C4H8-2 + C6H5""", ) entry( - index = 1805, + index = 1798, label = "IC4H7 + C6H6 => IC4H8 + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(432000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(432000,'cm^3/(mol*s)'), n=2, Ea=(21467,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC4H7 + C6H6 => IC4H8 + C6H5""", ) entry( - index = 1806, + index = 1799, label = "C4H3 + C6H6 => C4H4 + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(654400,'cm^3/(mol*s)'), n=2, Ea=(9170.82,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(654400,'cm^3/(mol*s)'), n=2, Ea=(9170.82,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3 + C6H6 => C4H4 + C6H5""", ) entry( - index = 1807, + index = 1800, label = "C6H6 + C5H5 => C6H5 + C5H6", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(544000,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(544000,'cm^3/(mol*s)'), n=2, Ea=(21810.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H6 + C5H5 => C6H5 + C5H6""", ) entry( - index = 1808, + index = 1801, label = "CH3O + C6H6 => CH3OH + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(684800,'cm^3/(mol*s)'), n=2, Ea=(5819.99,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(684800,'cm^3/(mol*s)'), n=2, Ea=(5819.99,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C6H6 => CH3OH + C6H5""", ) entry( - index = 1809, + index = 1802, label = "CH2OH + C6H6 => CH3OH + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(452800,'cm^3/(mol*s)'), n=2, Ea=(16481,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(452800,'cm^3/(mol*s)'), n=2, Ea=(16481,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C6H6 => CH3OH + C6H5""", ) entry( - index = 1810, + index = 1803, label = "CH3CO + C6H6 => CH3CHO + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(2.16e+06,'cm^3/(mol*s)'), n=2, Ea=(22378.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.16e+06,'cm^3/(mol*s)'), n=2, Ea=(22378.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C6H6 => CH3CHO + C6H5""", ) entry( - index = 1811, + index = 1804, label = "CH2CHO + C6H6 => CH3CHO + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(368000,'cm^3/(mol*s)'), n=2, Ea=(19498.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(368000,'cm^3/(mol*s)'), n=2, Ea=(19498.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C6H6 => CH3CHO + C6H5""", ) entry( - index = 1812, + index = 1805, label = "C3H3 + C6H6 => C3H4-A + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(432000,'cm^3/(mol*s)'), n=2, Ea=(19439.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(432000,'cm^3/(mol*s)'), n=2, Ea=(19439.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C6H6 => C3H4-A + C6H5""", ) entry( - index = 1813, + index = 1806, label = "HCCO + C6H6 => CH2CO + C6H5", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(684800,'cm^3/(mol*s)'), n=2, Ea=(9070.61,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(684800,'cm^3/(mol*s)'), n=2, Ea=(9070.61,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C6H6 => CH2CO + C6H5""", ) entry( - index = 1814, + index = 1807, label = "H + CL <=> HCL", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2e+23,'cm^6/(mol^2*s)'), n=-2.45, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'N#N': 2.0, '[Cl][Cl]': 2.0, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2e+23,'cm^6/(mol^2*s)'), n=-2.45, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'N#N': 2.0, '[Cl][Cl]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CL <=> HCL""", ) entry( - index = 1815, + index = 1808, label = "H2 + CL <=> H + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.5e+07,'cm^3/(mol*s)'), n=1.72, Ea=(3060,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.5e+07,'cm^3/(mol*s)'), n=1.72, Ea=(3060,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + CL <=> H + HCL""", ) entry( - index = 1816, + index = 1809, label = "O + HCL <=> OH + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(590000,'cm^3/(mol*s)'), n=2.11, Ea=(4024,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(590000,'cm^3/(mol*s)'), n=2.11, Ea=(4024,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + HCL <=> OH + CL""", ) entry( - index = 1817, + index = 1810, label = "OH + HCL <=> H2O + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(410000,'cm^3/(mol*s)'), n=2.12, Ea=(-1284,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(410000,'cm^3/(mol*s)'), n=2.12, Ea=(-1284,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + HCL <=> H2O + CL""", ) entry( - index = 1818, + index = 1811, label = "H2O2 + CL <=> HO2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(1950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(1950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + CL <=> HO2 + HCL""", ) entry( - index = 1819, + index = 1812, label = "HO2 + CL <=> O2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+14,'cm^3/(mol*s)'), n=-0.63, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+14,'cm^3/(mol*s)'), n=-0.63, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CL <=> O2 + HCL""", ) entry( - index = 1820, + index = 1813, label = "HO2 + CL <=> OH + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CL <=> OH + CLO""", ) entry( - index = 1821, + index = 1814, label = "CL + O3 <=> O2 + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(417,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(417,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + O3 <=> O2 + CLO""", ) entry( - index = 1822, + index = 1815, label = "CL + CL <=> CL2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.3e+19,'cm^6/(mol^2*s)'), n=-1.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'N#N': 2.0, '[Cl][Cl]': 6.9, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.3e+19,'cm^6/(mol^2*s)'), n=-1.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'N#N': 2.0, '[Cl][Cl]': 6.9, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + CL <=> CL2""", ) entry( - index = 1823, + index = 1816, label = "H + CL2 <=> HCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.6e+13,'cm^3/(mol*s)'), n=0, Ea=(1172,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.6e+13,'cm^3/(mol*s)'), n=0, Ea=(1172,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CL2 <=> HCL + CL""", ) entry( - index = 1824, + index = 1817, label = "O + CL2 <=> CL + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+12,'cm^3/(mol*s)'), n=0, Ea=(3279,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+12,'cm^3/(mol*s)'), n=0, Ea=(3279,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CL2 <=> CL + CLO""", ) entry( - index = 1825, + index = 1818, label = "OH + CL2 <=> CL + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+08,'cm^3/(mol*s)'), n=1.35, Ea=(1480,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+08,'cm^3/(mol*s)'), n=1.35, Ea=(1480,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CL2 <=> CL + HOCL""", ) entry( - index = 1826, + index = 1819, label = "OH + CL <=> HOCL", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+19,'cm^6/(mol^2*s)'), n=-1.43, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+19,'cm^6/(mol^2*s)'), n=-1.43, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CL <=> HOCL""", ) entry( - index = 1827, + index = 1820, label = "HOCL <=> H + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.1e+14,'s^-1'), n=-2.09, Ea=(93690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.1e+14,'s^-1'), n=-2.09, Ea=(93690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOCL <=> H + CLO""", ) entry( - index = 1828, + index = 1821, label = "H + HOCL <=> H2 + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00044,'cm^3/(mol*s)'), n=4.89, Ea=(425,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00044,'cm^3/(mol*s)'), n=4.89, Ea=(425,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + HOCL <=> H2 + CLO""", ) entry( - index = 1829, + index = 1822, label = "H + HOCL <=> OH + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.1e+07,'cm^3/(mol*s)'), n=1.96, Ea=(421,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.1e+07,'cm^3/(mol*s)'), n=1.96, Ea=(421,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + HOCL <=> OH + HCL""", ) entry( - index = 1830, + index = 1823, label = "O + HOCL <=> OH + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3300,'cm^3/(mol*s)'), n=2.9, Ea=(1592,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3300,'cm^3/(mol*s)'), n=2.9, Ea=(1592,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + HOCL <=> OH + CLO""", ) entry( - index = 1831, + index = 1824, label = "OH + HOCL <=> H2O + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3,'cm^3/(mol*s)'), n=3.61, Ea=(-2684,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3,'cm^3/(mol*s)'), n=3.61, Ea=(-2684,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + HOCL <=> H2O + CLO""", ) entry( - index = 1832, + index = 1825, label = "HO2 + HOCL <=> H2O2 + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.8e-07,'cm^3/(mol*s)'), n=5.35, Ea=(6978,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.8e-07,'cm^3/(mol*s)'), n=5.35, Ea=(6978,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + HOCL <=> H2O2 + CLO""", ) entry( - index = 1833, + index = 1826, label = "CL + HOCL <=> HCL + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.36,'cm^3/(mol*s)'), n=4.07, Ea=(-337,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.36,'cm^3/(mol*s)'), n=4.07, Ea=(-337,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + HOCL <=> HCL + CLO""", ) entry( - index = 1834, + index = 1827, label = "H + CLO <=> OH + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CLO <=> OH + CL""", ) entry( - index = 1835, + index = 1828, label = "H + CLO <=> O + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CLO <=> O + HCL""", ) entry( - index = 1836, + index = 1829, label = "O + CLO <=> O2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(-219,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(-219,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CLO <=> O2 + CL""", ) entry( - index = 1837, + index = 1830, label = "OH + CLO <=> O2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(350000,'cm^3/(mol*s)'), n=1.67, Ea=(-3827,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(350000,'cm^3/(mol*s)'), n=1.67, Ea=(-3827,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CLO <=> O2 + HCL""", ) entry( - index = 1838, + index = 1831, label = "HO2 + CLO <=> O2 + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7800,'cm^3/(mol*s)'), n=2.4, Ea=(5110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7800,'cm^3/(mol*s)'), n=2.4, Ea=(5110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CLO <=> O2 + HOCL""", ) entry( - index = 1839, + index = 1832, label = "HO2 + CLO <=> HCL + O3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4600,'cm^3/(mol*s)'), n=2.05, Ea=(1699,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4600,'cm^3/(mol*s)'), n=2.05, Ea=(1699,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CLO <=> HCL + O3""", ) entry( - index = 1840, + index = 1833, label = "HO2 + CLO <=> OH + CLOO", degeneracy = 1.0, - kinetics = Arrhenius(A=(460000,'cm^3/(mol*s)'), n=1.8, Ea=(2116,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(460000,'cm^3/(mol*s)'), n=1.8, Ea=(2116,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CLO <=> OH + CLOO""", ) entry( - index = 1841, + index = 1834, label = "CLO + CLO <=> O2 + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+10,'cm^3/(mol*s)'), n=0.66, Ea=(3760,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+10,'cm^3/(mol*s)'), n=0.66, Ea=(3760,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLO + CLO <=> O2 + CL2""", ) entry( - index = 1842, + index = 1835, label = "CLO + CLO <=> CL + CLOO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.2e+10,'cm^3/(mol*s)'), n=0.77, Ea=(4308,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.2e+10,'cm^3/(mol*s)'), n=0.77, Ea=(4308,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLO + CLO <=> CL + CLOO""", ) entry( - index = 1843, + index = 1836, label = "O2 + CL <=> CLOO", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+28,'cm^6/(mol^2*s)'), n=-5.34, Ea=(1341,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+28,'cm^6/(mol^2*s)'), n=-5.34, Ea=(1341,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CL <=> CLOO""", ) entry( - index = 1844, + index = 1837, label = "H + CLOO <=> OH + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CLOO <=> OH + CLO""", ) entry( - index = 1845, + index = 1838, label = "O + CLOO <=> O2 + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CLOO <=> O2 + CLO""", ) entry( - index = 1846, + index = 1839, label = "OH + CLOO <=> O2 + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CLOO <=> O2 + HOCL""", ) entry( - index = 1847, + index = 1840, label = "CL + CLOO <=> O2 + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + CLOO <=> O2 + CL2""", ) entry( - index = 1848, + index = 1841, label = "CH2O + CL <=> HCO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.9e+13,'cm^3/(mol*s)'), n=0, Ea=(68,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.9e+13,'cm^3/(mol*s)'), n=0, Ea=(68,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CL <=> HCO + HCL""", ) entry( - index = 1849, + index = 1842, label = "CH2O + CLO <=> HCO + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.2e+10,'cm^3/(mol*s)'), n=0.79, Ea=(5961,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.2e+10,'cm^3/(mol*s)'), n=0.79, Ea=(5961,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CLO <=> HCO + HOCL""", ) entry( - index = 1850, + index = 1843, label = "HCO + CL2 <=> CL + CLCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(70,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(70,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CL2 <=> CL + CLCHO""", ) entry( - index = 1851, + index = 1844, label = "HCO + CLO <=> CO + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CLO <=> CO + HOCL""", ) entry( - index = 1852, + index = 1845, label = "CO + CLO <=> CO2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(240000,'cm^3/(mol*s)'), n=2.02, Ea=(10500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(240000,'cm^3/(mol*s)'), n=2.02, Ea=(10500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + CLO <=> CO2 + CL""", ) entry( - index = 1853, + index = 1846, label = "H + CLCHO <=> H2 + CLCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(990000,'cm^3/(mol*s)'), n=2.25, Ea=(3861,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(990000,'cm^3/(mol*s)'), n=2.25, Ea=(3861,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CLCHO <=> H2 + CLCO""", ) entry( - index = 1854, + index = 1847, label = "H + CLCHO <=> HCO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+06,'cm^3/(mol*s)'), n=2.12, Ea=(6902,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+06,'cm^3/(mol*s)'), n=2.12, Ea=(6902,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CLCHO <=> HCO + HCL""", ) entry( - index = 1855, + index = 1848, label = "OH + CLCHO <=> H2O + CLCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2822,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2822,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CLCHO <=> H2O + CLCO""", ) entry( - index = 1856, + index = 1849, label = "O + CLCHO <=> OH + CLCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+11,'cm^3/(mol*s)'), n=0.57, Ea=(2760,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.2e+11,'cm^3/(mol*s)'), n=0.57, Ea=(2760,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CLCHO <=> OH + CLCO""", ) entry( - index = 1857, + index = 1850, label = "CL + CLCHO <=> HCL + CLCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.2e+12,'cm^3/(mol*s)'), n=0, Ea=(1620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.2e+12,'cm^3/(mol*s)'), n=0, Ea=(1620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + CLCHO <=> HCL + CLCO""", ) entry( - index = 1858, + index = 1851, label = "CO + CL <=> CLCO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+24,'cm^6/(mol^2*s)'), n=-3.8, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+24,'cm^6/(mol^2*s)'), n=-3.8, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + CL <=> CLCO""", ) entry( - index = 1859, + index = 1852, label = "H + CLCO <=> CO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CLCO <=> CO + HCL""", ) entry( - index = 1860, + index = 1853, label = "O + CLCO <=> CO + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CLCO <=> CO + CLO""", ) entry( - index = 1861, + index = 1854, label = "O + CLCO <=> CO2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CLCO <=> CO2 + CL""", ) entry( - index = 1862, + index = 1855, label = "OH + CLCO <=> CO + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CLCO <=> CO + HOCL""", ) entry( - index = 1863, + index = 1856, label = "O2 + CLCO <=> CO2 + CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.9e+10,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.9e+10,'cm^3/(mol*s)'), n=0, Ea=(3300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CLCO <=> CO2 + CLO""", ) entry( - index = 1864, + index = 1857, label = "CL + CLCO <=> CO + CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + CLCO <=> CO + CL2""", ) entry( - index = 1865, + index = 1858, label = "CH3CL <=> CH3 + CL", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,20,50],'atm'), arrhenius=[Arrhenius(A=(1.218e+44,'s^-1'), n=-9.175, Ea=(94303.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.283e+44,'s^-1'), n=-9.011, Ea=(95477.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.534e+44,'s^-1'), n=-8.887, Ea=(95909.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.219e+44,'s^-1'), n=-8.837, Ea=(96706.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.018e+44,'s^-1'), n=-8.58, Ea=(96837,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.327e+43,'s^-1'), n=-8.246, Ea=(96882.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.272e+42,'s^-1'), n=-7.857, Ea=(97025.6,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([0.1,1,2,5,10,20,50],'atm'), arrhenius=[Arrhenius(A=(1.218e+44,'s^-1'), n=-9.175, Ea=(94303.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.283e+44,'s^-1'), n=-9.011, Ea=(95477.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.534e+44,'s^-1'), n=-8.887, Ea=(95909.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.219e+44,'s^-1'), n=-8.837, Ea=(96706.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.018e+44,'s^-1'), n=-8.58, Ea=(96837,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.327e+43,'s^-1'), n=-8.246, Ea=(96882.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.272e+42,'s^-1'), n=-7.857, Ea=(97025.6,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL <=> CH3 + CL""", ) entry( - index = 1866, + index = 1859, label = "CH3CL + CL <=> HCL + CH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.81e+07,'cm^3/(mol*s)'), n=1.759, Ea=(767.75,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.81e+07,'cm^3/(mol*s)'), n=1.759, Ea=(767.75,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + CL <=> HCL + CH2CL""", ) entry( - index = 1867, + index = 1860, label = "OH + CH3CL <=> H2O + CH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(163000,'cm^3/(mol*s)'), n=2.418, Ea=(913.14,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(163000,'cm^3/(mol*s)'), n=2.418, Ea=(913.14,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3CL <=> H2O + CH2CL""", ) entry( - index = 1868, + index = 1861, label = "O + CH3CL <=> CH2CL + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(647,'cm^3/(mol*s)'), n=3.28, Ea=(4718.44,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(647,'cm^3/(mol*s)'), n=3.28, Ea=(4718.44,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3CL <=> CH2CL + OH""", ) entry( - index = 1869, + index = 1862, label = "HO2 + CH3CL <=> CH2CL + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.52,'cm^3/(mol*s)'), n=3.8, Ea=(16549.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.52,'cm^3/(mol*s)'), n=3.8, Ea=(16549.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3CL <=> CH2CL + H2O2""", ) entry( - index = 1870, + index = 1863, label = "CH3CL + CH3 <=> CH2CL + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(149,'cm^3/(mol*s)'), n=3.278, Ea=(9640.91,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(149,'cm^3/(mol*s)'), n=3.278, Ea=(9640.91,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + CH3 <=> CH2CL + CH4""", ) entry( - index = 1871, + index = 1864, label = "CH3CL + C2H3 <=> CH2CL + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.39,'cm^3/(mol*s)'), n=3.501, Ea=(4426.73,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.39,'cm^3/(mol*s)'), n=3.501, Ea=(4426.73,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + C2H3 <=> CH2CL + C2H4""", ) entry( - index = 1872, + index = 1865, label = "O2 + CH3CL <=> HO2 + CH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(482000,'cm^3/(mol*s)'), n=2.491, Ea=(48787.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(482000,'cm^3/(mol*s)'), n=2.491, Ea=(48787.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3CL <=> HO2 + CH2CL""", ) entry( - index = 1873, + index = 1866, label = "H + CH3CL <=> H2 + CH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(10200,'cm^3/(mol*s)'), n=2.981, Ea=(6054.98,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(10200,'cm^3/(mol*s)'), n=2.981, Ea=(6054.98,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3CL <=> H2 + CH2CL""", ) entry( - index = 1874, + index = 1867, label = "CH3CL <=> CH2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.5e+27,'s^-1'), n=-5.15, Ea=(109670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.5e+27,'s^-1'), n=-5.15, Ea=(109670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL <=> CH2 + HCL""", ) entry( - index = 1875, + index = 1868, label = "CH2CL + H <=> CH3CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+25,'cm^3/(mol*s)'), n=-4.47, Ea=(3490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+25,'cm^3/(mol*s)'), n=-4.47, Ea=(3490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + H <=> CH3CL""", ) entry( - index = 1876, + index = 1869, label = "CH3CL + CLO <=> CH2CL + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.03e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.03e+11,'cm^3/(mol*s)'), n=0, Ea=(10700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + CLO <=> CH2CL + HOCL""", ) entry( - index = 1877, + index = 1870, label = "CH3CL + CH2 <=> C2H5CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.85e+31,'cm^3/(mol*s)'), n=-6.15, Ea=(5830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.85e+31,'cm^3/(mol*s)'), n=-6.15, Ea=(5830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + CH2 <=> C2H5CL""", ) entry( - index = 1878, + index = 1871, label = "CH3CL + CH2 <=> C2H4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+18,'cm^3/(mol*s)'), n=-1.47, Ea=(2710,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+18,'cm^3/(mol*s)'), n=-1.47, Ea=(2710,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + CH2 <=> C2H4 + HCL""", ) entry( - index = 1879, + index = 1872, label = "CH3CL + CH2 <=> C2H5 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.09e+07,'cm^3/(mol*s)'), n=1.7, Ea=(520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.09e+07,'cm^3/(mol*s)'), n=1.7, Ea=(520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CL + CH2 <=> C2H5 + CL""", ) entry( - index = 1880, + index = 1873, label = "CH3 + CL2 <=> CH3CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CL2 <=> CH3CL + CL""", ) entry( - index = 1881, + index = 1874, label = "H + CH3CL <=> HCL + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.1e+07,'cm^3/(mol*s)'), n=1.73, Ea=(7462,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.1e+07,'cm^3/(mol*s)'), n=1.73, Ea=(7462,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3CL <=> HCL + CH3""", ) entry( - index = 1882, + index = 1875, label = "CH2CL + H <=> CH3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.12e+14,'cm^3/(mol*s)'), n=-0.22, Ea=(310,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.12e+14,'cm^3/(mol*s)'), n=-0.22, Ea=(310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + H <=> CH3 + CL""", ) entry( - index = 1883, + index = 1876, label = "CH2CL + H <=> CH2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(94800,'cm^3/(mol*s)'), n=1.91, Ea=(2600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(94800,'cm^3/(mol*s)'), n=1.91, Ea=(2600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + H <=> CH2 + HCL""", ) entry( - index = 1884, + index = 1877, label = "CH2CL + O2 <=> CLCHO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(49,'cm^3/(mol*s)'), n=2.723, Ea=(9430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(49,'cm^3/(mol*s)'), n=2.723, Ea=(9430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + O2 <=> CLCHO + OH""", ) entry( - index = 1885, + index = 1878, label = "CH2CL + O <=> CH2CLO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.29e+15,'cm^3/(mol*s)'), n=-1.98, Ea=(1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.29e+15,'cm^3/(mol*s)'), n=-1.98, Ea=(1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + O <=> CH2CLO""", ) entry( - index = 1886, + index = 1879, label = "CH2CL + O <=> CH2O + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.59e+13,'cm^3/(mol*s)'), n=-0.13, Ea=(710,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.59e+13,'cm^3/(mol*s)'), n=-0.13, Ea=(710,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + O <=> CH2O + CL""", ) entry( - index = 1887, + index = 1880, label = "CH2CL + OH <=> CH2O + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.24e+22,'cm^3/(mol*s)'), n=-2.72, Ea=(3860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.24e+22,'cm^3/(mol*s)'), n=-2.72, Ea=(3860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + OH <=> CH2O + HCL""", ) entry( - index = 1888, + index = 1881, label = "CH2CL + OH <=> CH3O + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0.29, Ea=(3270,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0.29, Ea=(3270,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + OH <=> CH3O + CL""", ) entry( - index = 1889, + index = 1882, label = "CH2CL + HO2 <=> CH2CLO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + HO2 <=> CH2CLO + OH""", ) entry( - index = 1890, + index = 1883, label = "CH2CL + CLO <=> CLCHO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.13e+19,'cm^3/(mol*s)'), n=-2.22, Ea=(2360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.13e+19,'cm^3/(mol*s)'), n=-2.22, Ea=(2360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CLO <=> CLCHO + HCL""", ) entry( - index = 1891, + index = 1884, label = "CH2CL + CLO <=> CH2CLO + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.15e+12,'cm^3/(mol*s)'), n=0.07, Ea=(11100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.15e+12,'cm^3/(mol*s)'), n=0.07, Ea=(11100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CLO <=> CH2CLO + CL""", ) entry( - index = 1892, + index = 1885, label = "CH2CL + CH2CL <=> CH2CLCH2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.34e+29,'cm^3/(mol*s)'), n=-4.95, Ea=(14070,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.34e+29,'cm^3/(mol*s)'), n=-4.95, Ea=(14070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH2CL <=> CH2CLCH2 + CL""", ) entry( - index = 1893, + index = 1886, label = "CH2CL + CH2CL <=> C2H3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1e+15,'cm^3/(mol*s)'), n=-0.85, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1e+15,'cm^3/(mol*s)'), n=-0.85, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH2CL <=> C2H3CL + HCL""", ) entry( - index = 1894, + index = 1887, label = "CH2CL + CH3 <=> C2H4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-181,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-181,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH3 <=> C2H4 + HCL""", ) entry( - index = 1895, + index = 1888, label = "CH2CL + CH3 <=> C2H5 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.27e+19,'cm^3/(mol*s)'), n=-2.07, Ea=(10130,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.27e+19,'cm^3/(mol*s)'), n=-2.07, Ea=(10130,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH3 <=> C2H5 + CL""", ) entry( - index = 1896, + index = 1889, label = "CH2CL + CHCL2 <=> CH2CCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.75e+36,'cm^3/(mol*s)'), n=-7.22, Ea=(13620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.75e+36,'cm^3/(mol*s)'), n=-7.22, Ea=(13620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CHCL2 <=> CH2CCL2 + HCL""", ) entry( - index = 1897, + index = 1890, label = "CH2CL + CH2CL <=> CH2CLCH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.84e+45,'cm^3/(mol*s)'), n=-10.21, Ea=(13150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.84e+45,'cm^3/(mol*s)'), n=-10.21, Ea=(13150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH2CL <=> CH2CLCH2CL""", ) entry( - index = 1898, + index = 1891, label = "CH2CL + CH3 <=> C2H5CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.27e+40,'cm^3/(mol*s)'), n=-8.49, Ea=(10590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.27e+40,'cm^3/(mol*s)'), n=-8.49, Ea=(10590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH3 <=> C2H5CL""", ) entry( - index = 1899, + index = 1892, label = "CH2CL + CH2O <=> CH3CL + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH2O <=> CH3CL + HCO""", ) entry( - index = 1900, + index = 1893, label = "CH2CLO <=> CH2O + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.53e+31,'s^-1'), n=-6.41, Ea=(22560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.53e+31,'s^-1'), n=-6.41, Ea=(22560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLO <=> CH2O + CL""", ) entry( - index = 1901, + index = 1894, label = "CH2CLO <=> CLCHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.83e+27,'s^-1'), n=-5.13, Ea=(21170,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.83e+27,'s^-1'), n=-5.13, Ea=(21170,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLO <=> CLCHO + H""", ) entry( - index = 1902, + index = 1895, label = "CH2CLO <=> HCO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.7e+09,'s^-1'), n=0, Ea=(9545,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.7e+09,'s^-1'), n=0, Ea=(9545,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLO <=> HCO + HCL""", ) entry( - index = 1903, + index = 1896, label = "CH2CLO + O2 <=> CLCHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(1856,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(1856,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLO + O2 <=> CLCHO + HO2""", ) entry( - index = 1904, + index = 1897, label = "CH2CL2 <=> CH2CL + CL", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.3e+16,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=0, Ea=(56400,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.3e+16,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=0, Ea=(56400,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 <=> CH2CL + CL""", ) entry( - index = 1905, + index = 1898, label = "CHCL2 + H <=> CH2CL2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+26,'cm^3/(mol*s)'), n=-4.82, Ea=(3810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+26,'cm^3/(mol*s)'), n=-4.82, Ea=(3810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + H <=> CH2CL2""", ) entry( - index = 1906, + index = 1899, label = "CH2CL2 <=> CHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.82e+37,'s^-1'), n=-7.43, Ea=(85730,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.82e+37,'s^-1'), n=-7.43, Ea=(85730,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 <=> CHCL + HCL""", ) entry( - index = 1907, + index = 1900, label = "CH2CL2 + H <=> CH2CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.3e+07,'cm^3/(mol*s)'), n=1.79, Ea=(5884,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.3e+07,'cm^3/(mol*s)'), n=1.79, Ea=(5884,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + H <=> CH2CL + HCL""", ) entry( - index = 1908, + index = 1901, label = "CH2CL2 + CH3 <=> CH3CL + CH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(4900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(4900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + CH3 <=> CH3CL + CH2CL""", ) entry( - index = 1909, + index = 1902, label = "CH2CL + CL2 <=> CH2CL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.6e+07,'cm^3/(mol*s)'), n=1.45, Ea=(84,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.6e+07,'cm^3/(mol*s)'), n=1.45, Ea=(84,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CL2 <=> CH2CL2 + CL""", ) entry( - index = 1910, + index = 1903, label = "CH2CL2 + H <=> CHCL2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(92000,'cm^3/(mol*s)'), n=2.66, Ea=(6091,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(92000,'cm^3/(mol*s)'), n=2.66, Ea=(6091,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + H <=> CHCL2 + H2""", ) entry( - index = 1911, + index = 1904, label = "CH2CL2 + O <=> CHCL2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+06,'cm^3/(mol*s)'), n=1.99, Ea=(5683,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+06,'cm^3/(mol*s)'), n=1.99, Ea=(5683,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + O <=> CHCL2 + OH""", ) entry( - index = 1912, + index = 1905, label = "CH2CL2 + OH <=> CHCL2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+07,'cm^3/(mol*s)'), n=1.66, Ea=(1033,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+07,'cm^3/(mol*s)'), n=1.66, Ea=(1033,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + OH <=> CHCL2 + H2O""", ) entry( - index = 1913, + index = 1906, label = "CH2CL2 + HO2 <=> CHCL2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.7e+12,'cm^3/(mol*s)'), n=0, Ea=(18270,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.7e+12,'cm^3/(mol*s)'), n=0, Ea=(18270,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + HO2 <=> CHCL2 + H2O2""", ) entry( - index = 1914, + index = 1907, label = "CH2CL2 + O2 <=> CHCL2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(49800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(49800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + O2 <=> CHCL2 + HO2""", ) entry( - index = 1915, + index = 1908, label = "CH2CL2 + CL <=> CHCL2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.9e+07,'cm^3/(mol*s)'), n=1.58, Ea=(715,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.9e+07,'cm^3/(mol*s)'), n=1.58, Ea=(715,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + CL <=> CHCL2 + HCL""", ) entry( - index = 1916, + index = 1909, label = "CH2CL2 + CH3 <=> CHCL2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.8e+10,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.8e+10,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL2 + CH3 <=> CHCL2 + CH4""", ) entry( - index = 1917, + index = 1910, label = "CHCL2 + CHCL2 <=> C2HCL3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.72e+35,'cm^3/(mol*s)'), n=-7.11, Ea=(13210,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.72e+35,'cm^3/(mol*s)'), n=-7.11, Ea=(13210,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CHCL2 <=> C2HCL3 + HCL""", ) entry( - index = 1918, + index = 1911, label = "CHCL2 + H <=> CH2CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=-0.03, Ea=(570,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=-0.03, Ea=(570,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + H <=> CH2CL + CL""", ) entry( - index = 1919, + index = 1912, label = "CHCL2 + CH3 <=> CH3CHCL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.74e+25,'cm^3/(mol*s)'), n=-3.45, Ea=(12810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.74e+25,'cm^3/(mol*s)'), n=-3.45, Ea=(12810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CH3 <=> CH3CHCL + CL""", ) entry( - index = 1920, + index = 1913, label = "CHCL2 + CH3 <=> C2H3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(-713,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(-713,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CH3 <=> C2H3CL + HCL""", ) entry( - index = 1921, + index = 1914, label = "CHCL2 + O => CO + HCL + CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(7.7e+13,'cm^3/(mol*s)'), n=0, Ea=(407,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.7e+13,'cm^3/(mol*s)'), n=0, Ea=(407,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + O => CO + HCL + CL""", ) entry( - index = 1922, + index = 1915, label = "CHCL + O <=> CLCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL + O <=> CLCHO""", ) entry( - index = 1923, + index = 1916, label = "CHCL + O2 <=> CLCHO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(2860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(2860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL + O2 <=> CLCHO + O""", ) entry( - index = 1924, + index = 1917, label = "CHCL + O2 <=> CO + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL + O2 <=> CO + HOCL""", ) entry( - index = 1925, + index = 1918, label = "CLCHO <=> HCO + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.86e+29,'s^-1'), n=-5.15, Ea=(92920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.86e+29,'s^-1'), n=-5.15, Ea=(92920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLCHO <=> HCO + CL""", ) entry( - index = 1926, + index = 1919, label = "CLCHO <=> CO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+30,'s^-1'), n=-5.19, Ea=(92960,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+30,'s^-1'), n=-5.19, Ea=(92960,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLCHO <=> CO + HCL""", ) entry( - index = 1927, + index = 1920, label = "CLCHO + H <=> CH2O + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.99e+14,'cm^3/(mol*s)'), n=-0.58, Ea=(6360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.99e+14,'cm^3/(mol*s)'), n=-0.58, Ea=(6360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLCHO + H <=> CH2O + CL""", ) entry( - index = 1928, + index = 1921, label = "CLCHO + CH3 <=> CLCO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLCHO + CH3 <=> CLCO + CH4""", ) entry( - index = 1929, + index = 1922, label = "CLCHO + CH3 <=> HCO + CH3CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(8800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(8800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLCHO + CH3 <=> HCO + CH3CL""", ) entry( - index = 1930, + index = 1923, label = "CLCHO + O2 <=> CLCO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+12,'cm^3/(mol*s)'), n=0, Ea=(41800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+12,'cm^3/(mol*s)'), n=0, Ea=(41800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLCHO + O2 <=> CLCO + HO2""", ) entry( - index = 1931, + index = 1924, label = "CLCHO + CLO <=> CLCO + HOCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLCHO + CLO <=> CLCO + HOCL""", ) entry( - index = 1932, + index = 1925, label = "C2H5CL + H <=> C2H5 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+08,'cm^3/(mol*s)'), n=1.46, Ea=(8110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+08,'cm^3/(mol*s)'), n=1.46, Ea=(8110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL + H <=> C2H5 + HCL""", ) entry( - index = 1933, + index = 1926, label = "C2H5CL <=> C2H5 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(83000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(83000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL <=> C2H5 + CL""", ) entry( - index = 1934, + index = 1927, label = "CL + C2H5CL <=> CL2 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(21500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(21500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + C2H5CL <=> CL2 + C2H5""", ) entry( - index = 1935, + index = 1928, label = "C2H5CL <=> C2H4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+10,'s^-1'), n=1.05, Ea=(57700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+10,'s^-1'), n=1.05, Ea=(57700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL <=> C2H4 + HCL""", ) entry( - index = 1936, + index = 1929, label = "C2H5CL + H <=> CH3CHCL + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(660000,'cm^3/(mol*s)'), n=2.38, Ea=(5410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(660000,'cm^3/(mol*s)'), n=2.38, Ea=(5410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL + H <=> CH3CHCL + H2""", ) entry( - index = 1937, + index = 1930, label = "C2H5CL + H <=> CH2CLCH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(13000,'cm^3/(mol*s)'), n=2.9, Ea=(6900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(13000,'cm^3/(mol*s)'), n=2.9, Ea=(6900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL + H <=> CH2CLCH2 + H2""", ) entry( - index = 1938, + index = 1931, label = "C2H5CL + O <=> CH3CHCL + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6617,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6617,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL + O <=> CH3CHCL + OH""", ) entry( - index = 1939, + index = 1932, label = "C2H5CL + O <=> CH2CLCH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6617,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6617,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL + O <=> CH2CLCH2 + OH""", ) entry( - index = 1940, + index = 1933, label = "C2H5CL + OH <=> CH3CHCL + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(52000,'cm^3/(mol*s)'), n=2.6, Ea=(-219,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(52000,'cm^3/(mol*s)'), n=2.6, Ea=(-219,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL + OH <=> CH3CHCL + H2O""", ) entry( - index = 1941, + index = 1934, label = "C2H5CL + OH <=> CH2CLCH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(17000,'cm^3/(mol*s)'), n=2.6, Ea=(-219,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(17000,'cm^3/(mol*s)'), n=2.6, Ea=(-219,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL + OH <=> CH2CLCH2 + H2O""", ) entry( - index = 1942, + index = 1935, label = "C2H5CL + CL <=> CH3CHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(904,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(904,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL + CL <=> CH3CHCL + HCL""", ) entry( - index = 1943, + index = 1936, label = "C2H5CL + CL <=> CH2CLCH2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(1568,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(1568,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5CL + CL <=> CH2CLCH2 + HCL""", ) entry( - index = 1944, + index = 1937, label = "CH2CLCH2CL + H <=> CH2CLCH2 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.7e+13,'cm^3/(mol*s)'), n=0, Ea=(8525,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.7e+13,'cm^3/(mol*s)'), n=0, Ea=(8525,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2CL + H <=> CH2CLCH2 + HCL""", ) entry( - index = 1945, + index = 1938, label = "CH2CLCH2CL <=> CH2CLCH2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+15,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.2e+15,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2CL <=> CH2CLCH2 + CL""", ) entry( - index = 1946, + index = 1939, label = "CL + CH2CLCH2CL <=> CL2 + CH2CLCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(21300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(21300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CL + CH2CLCH2CL <=> CL2 + CH2CLCH2""", ) entry( - index = 1947, + index = 1940, label = "CH2CLCH2CL <=> C2H3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+13,'s^-1'), n=0, Ea=(56300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.2e+13,'s^-1'), n=0, Ea=(56300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2CL <=> C2H3CL + HCL""", ) entry( - index = 1948, + index = 1941, label = "CH2CLCH2CL + O <=> CLCH2CHCL + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4968,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4968,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2CL + O <=> CLCH2CHCL + OH""", ) entry( - index = 1949, + index = 1942, label = "CH2CLCH2CL + OH <=> CLCH2CHCL + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.2e+09,'cm^3/(mol*s)'), n=1, Ea=(1639,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.2e+09,'cm^3/(mol*s)'), n=1, Ea=(1639,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2CL + OH <=> CLCH2CHCL + H2O""", ) entry( - index = 1950, + index = 1943, label = "CH2CLCH2CL + O2 <=> CLCH2CHCL + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.8e+06,'cm^3/(mol*s)'), n=2, Ea=(45026,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.8e+06,'cm^3/(mol*s)'), n=2, Ea=(45026,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2CL + O2 <=> CLCH2CHCL + HO2""", ) entry( - index = 1951, + index = 1944, label = "CH2CLCH2CL + CL <=> CLCH2CHCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2166,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2166,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2CL + CL <=> CLCH2CHCL + HCL""", ) entry( - index = 1952, + index = 1945, label = "CH2CLCH2CL + CH3 <=> CLCH2CHCL + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2, Ea=(8520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2, Ea=(8520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2CL + CH3 <=> CLCH2CHCL + CH4""", ) entry( - index = 1953, + index = 1946, label = "CLCH2CHCL <=> C2H3CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+13,'s^-1'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+13,'s^-1'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLCH2CHCL <=> C2H3CL + CL""", ) entry( - index = 1954, + index = 1947, label = "CLCH2CHCL + H <=> C2H3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CLCH2CHCL + H <=> C2H3CL + HCL""", ) entry( - index = 1955, + index = 1948, label = "C2H3CL + H <=> C2H4 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.55e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(5840,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.55e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(5840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + H <=> C2H4 + CL""", ) entry( - index = 1956, + index = 1949, label = "C2H3CL + H <=> C2H3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + H <=> C2H3 + HCL""", ) entry( - index = 1957, + index = 1950, label = "C2H3CL + O <=> CH3 + CLCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.92e+07,'cm^3/(mol*s)'), n=1.8, Ea=(220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.92e+07,'cm^3/(mol*s)'), n=1.8, Ea=(220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + O <=> CH3 + CLCO""", ) entry( - index = 1958, + index = 1951, label = "C2H3CL <=> C2H2 + HCL", degeneracy = 1.0, duplicate = True, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.3e+16,'cm^3/(mol*s)'), n=0, Ea=(48700,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.3e+16,'cm^3/(mol*s)'), n=0, Ea=(48700,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL <=> C2H2 + HCL""", ) entry( - index = 1959, + index = 1952, label = "H + C2H3CL <=> CH2CLCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + C2H3CL <=> CH2CLCH2""", ) entry( - index = 1960, + index = 1953, label = "CH3 + C2H3CL <=> C3H6 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H3CL <=> C3H6 + CL""", ) entry( - index = 1961, + index = 1954, label = "C2H3 + C2H3CL <=> C4H6 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3CL <=> C4H6 + CL""", ) entry( - index = 1962, + index = 1955, label = "C2H3CL <=> C2H2 + HCL", degeneracy = 1.0, duplicate = True, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL <=> C2H2 + HCL""", ) entry( - index = 1963, + index = 1956, label = "C2H3CL <=> C2H3 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+38,'s^-1'), n=-7.13, Ea=(96370,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+38,'s^-1'), n=-7.13, Ea=(96370,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL <=> C2H3 + CL""", ) entry( - index = 1964, + index = 1957, label = "C2H3CL + O <=> CHCLCH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+09,'cm^3/(mol*s)'), n=0.87, Ea=(874,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+09,'cm^3/(mol*s)'), n=0.87, Ea=(874,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + O <=> CHCLCH + OH""", ) entry( - index = 1965, + index = 1958, label = "C2H3CL + OH <=> CHCLCH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=2, Ea=(6300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=2, Ea=(6300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + OH <=> CHCLCH + H2O""", ) entry( - index = 1966, + index = 1959, label = "C2H3CL + CL <=> CHCLCH + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(13300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(13300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + CL <=> CHCLCH + HCL""", ) entry( - index = 1967, + index = 1960, label = "C2H2 + CL <=> CHCLCH", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.8e+16,'cm^3/(mol*s)'), n=-1.04, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.9e+23,'cm^6/(mol^2*s)'), n=-2.09, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.8e+16,'cm^3/(mol*s)'), n=-1.04, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.9e+23,'cm^6/(mol^2*s)'), n=-2.09, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CL <=> CHCLCH""", ) entry( - index = 1968, + index = 1961, label = "CHCLCH + O2 <=> CH2O + CLCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(-330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(-330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCLCH + O2 <=> CH2O + CLCO""", ) entry( - index = 1969, + index = 1962, label = "CH2CLCH2 + H <=> C2H4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2 + H <=> C2H4 + HCL""", ) entry( - index = 1970, + index = 1963, label = "C2H4 + CL <=> CH2CLCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=1.31, Ea=(-1029,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=1.31, Ea=(-1029,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CL <=> CH2CLCH2""", ) entry( - index = 1971, + index = 1964, label = "C2H3CL + H <=> CH3CHCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0.86, Ea=(149,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0.86, Ea=(149,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CL + H <=> CH3CHCL""", ) entry( - index = 1972, + index = 1965, label = "CH3CHCL + CH3CHCL => C2H3CL + C2H5CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL + CH3CHCL => C2H3CL + C2H5CL""", ) entry( - index = 1973, + index = 1966, label = "O2 + CH3CHCL => C2H3CL + HO2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3CHCL => C2H3CL + HO2""", ) entry( - index = 1974, + index = 1967, label = "CH3CHCL + H <=> C2H3CL + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL + H <=> C2H3CL + H2""", ) entry( - index = 1975, + index = 1968, label = "CH3CHCL + O <=> C2H3CL + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL + O <=> C2H3CL + OH""", ) entry( - index = 1976, + index = 1969, label = "CH3CHCL + OH <=> C2H3CL + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL + OH <=> C2H3CL + H2O""", ) entry( - index = 1977, + index = 1970, label = "CH3CHCL + CL <=> C2H3CL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL + CL <=> C2H3CL + HCL""", ) entry( - index = 1978, + index = 1971, label = "CH2CCL2 <=> C2HCL + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.45e+14,'s^-1'), n=0, Ea=(69220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.45e+14,'s^-1'), n=0, Ea=(69220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL2 <=> C2HCL + HCL""", ) entry( - index = 1979, + index = 1972, label = "CH2CCL2 + H <=> C2H3CL + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.21e+12,'cm^3/(mol*s)'), n=0, Ea=(7510,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.21e+12,'cm^3/(mol*s)'), n=0, Ea=(7510,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CCL2 + H <=> C2H3CL + CL""", ) entry( - index = 1980, + index = 1973, label = "C2HCL3 + H <=> CH2CCL2 + CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=-0.01, Ea=(5830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=-0.01, Ea=(5830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HCL3 + H <=> CH2CCL2 + CL""", ) entry( - index = 1981, + index = 1974, label = "CH4 + CL <=> CH3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.22e+08,'cm^3/(mol*s)'), n=1.658, Ea=(2591.89,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.22e+08,'cm^3/(mol*s)'), n=1.658, Ea=(2591.89,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CL <=> CH3 + HCL""", ) entry( - index = 1982, + index = 1975, label = "C2H4 + CL <=> C2H3 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.52e+07,'cm^3/(mol*s)'), n=2.191, Ea=(4986.28,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.52e+07,'cm^3/(mol*s)'), n=2.191, Ea=(4986.28,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CL <=> C2H3 + HCL""", ) entry( - index = 1983, + index = 1976, label = "C2H6 + CL <=> C2H5 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.45e+11,'cm^3/(mol*s)'), n=0.673, Ea=(109.284,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.45e+11,'cm^3/(mol*s)'), n=0.673, Ea=(109.284,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + CL <=> C2H5 + HCL""", ) entry( - index = 1984, + index = 1977, label = "C2H2 + CL <=> C2H + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.33e+12,'cm^3/(mol*s)'), n=0.68, Ea=(31858.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.33e+12,'cm^3/(mol*s)'), n=0.68, Ea=(31858.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CL <=> C2H + HCL""", ) entry( - index = 1985, + index = 1978, label = "C2H5 + CL <=> C2H4 + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CL <=> C2H4 + HCL""", ) entry( - index = 1986, + index = 1979, label = "CH3CHO + CL <=> CH3CO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + CL <=> CH3CO + HCL""", ) entry( - index = 1987, + index = 1980, label = "CH3CO + CL <=> CH2CO + HCL", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CL <=> CH2CO + HCL""", ) entry( - index = 1988, + index = 1981, label = "C2H5 + CH3CL <=> C2H6 + CH2CL", degeneracy = 1.0, - kinetics = Arrhenius(A=(31,'cm^3/(mol*s)'), n=3.346, Ea=(10711.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(31,'cm^3/(mol*s)'), n=3.346, Ea=(10711.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CH3CL <=> C2H6 + CH2CL""", ) entry( - index = 1989, + index = 1982, label = "C3H5-A + CH3CL => C3H6 + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(126300,'cm^3/(mol*s)'), n=2, Ea=(17389.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(126300,'cm^3/(mol*s)'), n=2, Ea=(17389.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + CH3CL => C3H6 + CH2CL""", ) entry( - index = 1990, + index = 1983, label = "NC3H7 + CH3CL => C3H8 + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(71050,'cm^3/(mol*s)'), n=2, Ea=(8428.04,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(71050,'cm^3/(mol*s)'), n=2, Ea=(8428.04,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + CH3CL => C3H8 + CH2CL""", ) entry( - index = 1991, + index = 1984, label = "IC3H7 + CH3CL => C3H8 + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(71050,'cm^3/(mol*s)'), n=2, Ea=(10478.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(71050,'cm^3/(mol*s)'), n=2, Ea=(10478.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + CH3CL => C3H8 + CH2CL""", ) entry( - index = 1992, + index = 1985, label = "C3H3 + CH3CL => C3H4-A + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(141800,'cm^3/(mol*s)'), n=2, Ea=(16848.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(141800,'cm^3/(mol*s)'), n=2, Ea=(16848.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + CH3CL => C3H4-A + CH2CL""", ) entry( - index = 1993, + index = 1986, label = "C4H3 + CH3CL => C4H4 + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(214600,'cm^3/(mol*s)'), n=2, Ea=(7064.07,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(214600,'cm^3/(mol*s)'), n=2, Ea=(7064.07,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3 + CH3CL => C4H4 + CH2CL""", ) entry( - index = 1994, + index = 1987, label = "C4H5 + CH3CL => C4H6 + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(141800,'cm^3/(mol*s)'), n=2, Ea=(6285.93,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(141800,'cm^3/(mol*s)'), n=2, Ea=(6285.93,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + CH3CL => C4H6 + CH2CL""", ) entry( - index = 1995, + index = 1988, label = "CH2OH + CH3CL => CH3OH + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(148400,'cm^3/(mol*s)'), n=2, Ea=(12435.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(148400,'cm^3/(mol*s)'), n=2, Ea=(12435.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CH3CL => CH3OH + CH2CL""", ) entry( - index = 1996, + index = 1989, label = "CH3CO + CH3CL => CH3CHO + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(710500,'cm^3/(mol*s)'), n=2, Ea=(16161.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(710500,'cm^3/(mol*s)'), n=2, Ea=(16161.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CH3CL => CH3CHO + CH2CL""", ) entry( - index = 1997, + index = 1990, label = "HCCO + CH3CL => CH2CO + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(224700,'cm^3/(mol*s)'), n=2, Ea=(7064.07,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(224700,'cm^3/(mol*s)'), n=2, Ea=(7064.07,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + CH3CL => CH2CO + CH2CL""", ) entry( - index = 1998, + index = 1991, label = "CH3O + CH3CL => CH3OH + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(224700,'cm^3/(mol*s)'), n=2, Ea=(3089.14,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(224700,'cm^3/(mol*s)'), n=2, Ea=(3089.14,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH3CL => CH3OH + CH2CL""", ) entry( - index = 1999, + index = 1992, label = "CH2CHO + CH3CL => CH3CHO + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(120700,'cm^3/(mol*s)'), n=2, Ea=(13414.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(120700,'cm^3/(mol*s)'), n=2, Ea=(13414.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + CH3CL => CH3CHO + CH2CL""", ) entry( - index = 2000, + index = 1993, label = "CH3COCH2 + CH3CL => CH3COCH3 + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(120700,'cm^3/(mol*s)'), n=2, Ea=(9501.46,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(120700,'cm^3/(mol*s)'), n=2, Ea=(9501.46,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH2 + CH3CL => CH3COCH3 + CH2CL""", ) entry( - index = 2001, + index = 1994, label = "C6H5 + CH3CL => C6H6 + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(71050,'cm^3/(mol*s)'), n=2, Ea=(1262.43,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(71050,'cm^3/(mol*s)'), n=2, Ea=(1262.43,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + CH3CL => C6H6 + CH2CL""", ) entry( - index = 2002, + index = 1995, label = "CH3O2 + CH3CL => CH3O2H + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(399500,'cm^3/(mol*s)'), n=2, Ea=(14395.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(399500,'cm^3/(mol*s)'), n=2, Ea=(14395.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH3CL => CH3O2H + CH2CL""", ) entry( - index = 2003, + index = 1996, label = "C2H5O2 + CH3CL => C2H5O2H + CH2CL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(399500,'cm^3/(mol*s)'), n=2, Ea=(14395.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(399500,'cm^3/(mol*s)'), n=2, Ea=(14395.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + CH3CL => C2H5O2H + CH2CL""", ) entry( - index = 2004, + index = 1997, label = "CHCL2 + CH3CL => CH2CL2 + CH2CL", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(12350,'cm^3/(mol*s)'), n=2, Ea=(8233.03,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(12350,'cm^3/(mol*s)'), n=2, Ea=(8233.03,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CH3CL => CH2CL2 + CH2CL""", ) entry( - index = 2005, + index = 1998, label = "CCL3 + CH3CL => CHCL3 + CH2CL", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(59100,'cm^3/(mol*s)'), n=2, Ea=(3185.62,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(59100,'cm^3/(mol*s)'), n=2, Ea=(3185.62,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + CH3CL => CHCL3 + CH2CL""", ) entry( - index = 2006, + index = 1999, label = "CH2CLCH2 + CH3CL => C2H5CL + CH2CL", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(67850,'cm^3/(mol*s)'), n=2, Ea=(12435.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(67850,'cm^3/(mol*s)'), n=2, Ea=(12435.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2 + CH3CL => C2H5CL + CH2CL""", ) entry( - index = 2007, + index = 2000, label = "CH3CHCL + CH3CL => C2H5CL + CH2CL", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(112600,'cm^3/(mol*s)'), n=2, Ea=(11456.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(112600,'cm^3/(mol*s)'), n=2, Ea=(11456.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL + CH3CL => C2H5CL + CH2CL""", ) entry( - index = 2008, + index = 2001, label = "HCO + CH2CL2 => CH2O + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(442100,'cm^3/(mol*s)'), n=2, Ea=(9907.13,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(442100,'cm^3/(mol*s)'), n=2, Ea=(9907.13,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH2CL2 => CH2O + CHCL2""", ) entry( - index = 2009, + index = 2002, label = "C2H5 + CH2CL2 => C2H6 + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(80440,'cm^3/(mol*s)'), n=2, Ea=(5405.04,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(80440,'cm^3/(mol*s)'), n=2, Ea=(5405.04,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CH2CL2 => C2H6 + CHCL2""", ) entry( - index = 2010, + index = 2003, label = "C3H5-A + CH2CL2 => C3H6 + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(84230,'cm^3/(mol*s)'), n=2, Ea=(12663.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(84230,'cm^3/(mol*s)'), n=2, Ea=(12663.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + CH2CL2 => C3H6 + CHCL2""", ) entry( - index = 2011, + index = 2004, label = "NC3H7 + CH2CL2 => C3H8 + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(47370,'cm^3/(mol*s)'), n=2, Ea=(4437.95,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47370,'cm^3/(mol*s)'), n=2, Ea=(4437.95,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + CH2CL2 => C3H8 + CHCL2""", ) entry( - index = 2012, + index = 2005, label = "IC3H7 + CH2CL2 => C3H8 + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(47370,'cm^3/(mol*s)'), n=2, Ea=(6310.83,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47370,'cm^3/(mol*s)'), n=2, Ea=(6310.83,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + CH2CL2 => C3H8 + CHCL2""", ) entry( - index = 2013, + index = 2006, label = "C2H3 + CH2CL2 => C2H4 + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(237400,'cm^3/(mol*s)'), n=2, Ea=(2753.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(237400,'cm^3/(mol*s)'), n=2, Ea=(2753.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH2CL2 => C2H4 + CHCL2""", ) entry( - index = 2014, + index = 2007, label = "C3H3 + CH2CL2 => C3H4-A + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(94510,'cm^3/(mol*s)'), n=2, Ea=(12109.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(94510,'cm^3/(mol*s)'), n=2, Ea=(12109.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + CH2CL2 => C3H4-A + CHCL2""", ) entry( - index = 2015, + index = 2008, label = "C4H3 + CH2CL2 => C4H4 + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(143000,'cm^3/(mol*s)'), n=2, Ea=(3188.22,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(143000,'cm^3/(mol*s)'), n=2, Ea=(3188.22,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3 + CH2CL2 => C4H4 + CHCL2""", ) entry( - index = 2016, + index = 2009, label = "C4H5 + CH2CL2 => C4H6 + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(94510,'cm^3/(mol*s)'), n=2, Ea=(2495.28,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(94510,'cm^3/(mol*s)'), n=2, Ea=(2495.28,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + CH2CL2 => C4H6 + CHCL2""", ) entry( - index = 2017, + index = 2010, label = "CH2OH + CH2CL2 => CH3OH + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(98960,'cm^3/(mol*s)'), n=2, Ea=(8073.79,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(98960,'cm^3/(mol*s)'), n=2, Ea=(8073.79,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CH2CL2 => CH3OH + CHCL2""", ) entry( - index = 2018, + index = 2011, label = "CH3CO + CH2CL2 => CH3CHO + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(473700,'cm^3/(mol*s)'), n=2, Ea=(11538.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(473700,'cm^3/(mol*s)'), n=2, Ea=(11538.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CH2CL2 => CH3CHO + CHCL2""", ) entry( - index = 2019, + index = 2012, label = "HCCO + CH2CL2 => CH2CO + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(149800,'cm^3/(mol*s)'), n=2, Ea=(3249.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(149800,'cm^3/(mol*s)'), n=2, Ea=(3249.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + CH2CL2 => CH2CO + CHCL2""", ) entry( - index = 2020, + index = 2013, label = "CH3O + CH2CL2 => CH3OH + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(149800,'cm^3/(mol*s)'), n=2, Ea=(-249.13,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(149800,'cm^3/(mol*s)'), n=2, Ea=(-249.13,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH2CL2 => CH3OH + CHCL2""", ) entry( - index = 2021, + index = 2014, label = "CH2CHO + CH2CL2 => CH3CHO + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(80440,'cm^3/(mol*s)'), n=2, Ea=(8971.87,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(80440,'cm^3/(mol*s)'), n=2, Ea=(8971.87,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + CH2CL2 => CH3CHO + CHCL2""", ) entry( - index = 2022, + index = 2015, label = "CH3COCH2 + CH2CL2 => CH3COCH3 + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(80440,'cm^3/(mol*s)'), n=2, Ea=(5405.04,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(80440,'cm^3/(mol*s)'), n=2, Ea=(5405.04,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH2 + CH2CL2 => CH3COCH3 + CHCL2""", ) entry( - index = 2023, + index = 2016, label = "C6H5 + CH2CL2 => C6H6 + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(47370,'cm^3/(mol*s)'), n=2, Ea=(-1822.24,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47370,'cm^3/(mol*s)'), n=2, Ea=(-1822.24,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + CH2CL2 => C6H6 + CHCL2""", ) entry( - index = 2024, + index = 2017, label = "CH3O2 + CH2CL2 => CH3O2H + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(266400,'cm^3/(mol*s)'), n=2, Ea=(9894.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(266400,'cm^3/(mol*s)'), n=2, Ea=(9894.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH2CL2 => CH3O2H + CHCL2""", ) entry( - index = 2025, + index = 2018, label = "C2H5O2 + CH2CL2 => C2H5O2H + CHCL2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(266400,'cm^3/(mol*s)'), n=2, Ea=(9873.55,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(266400,'cm^3/(mol*s)'), n=2, Ea=(9873.55,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + CH2CL2 => C2H5O2H + CHCL2""", ) entry( - index = 2026, + index = 2019, label = "CH2CL + CH2CL2 => CH3CL + CHCL2", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(36770,'cm^3/(mol*s)'), n=2, Ea=(4533.03,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(36770,'cm^3/(mol*s)'), n=2, Ea=(4533.03,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH2CL2 => CH3CL + CHCL2""", ) entry( - index = 2027, + index = 2020, label = "CCL3 + CH2CL2 => CHCL3 + CHCL2", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(39400,'cm^3/(mol*s)'), n=2, Ea=(-132.38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(39400,'cm^3/(mol*s)'), n=2, Ea=(-132.38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + CH2CL2 => CHCL3 + CHCL2""", ) entry( - index = 2028, + index = 2021, label = "CH2CLCH2 + CH2CL2 => C2H5CL + CHCL2", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(45240,'cm^3/(mol*s)'), n=2, Ea=(8099.91,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(45240,'cm^3/(mol*s)'), n=2, Ea=(8099.91,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2 + CH2CL2 => C2H5CL + CHCL2""", ) entry( - index = 2029, + index = 2022, label = "CH3CHCL + CH2CL2 => C2H5CL + CHCL2", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(75070,'cm^3/(mol*s)'), n=2, Ea=(7215.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(75070,'cm^3/(mol*s)'), n=2, Ea=(7215.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL + CH2CL2 => C2H5CL + CHCL2""", ) entry( - index = 2030, + index = 2023, label = "O2 + CHCL3 => HO2 + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.982e+06,'cm^3/(mol*s)'), n=2, Ea=(36419.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.982e+06,'cm^3/(mol*s)'), n=2, Ea=(36419.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CHCL3 => HO2 + CCL3""", ) entry( - index = 2031, + index = 2024, label = "H + CHCL3 => H2 + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.212e+06,'cm^3/(mol*s)'), n=2, Ea=(1159.51,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.212e+06,'cm^3/(mol*s)'), n=2, Ea=(1159.51,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CHCL3 => H2 + CCL3""", ) entry( - index = 2032, + index = 2025, label = "OH + CHCL3 => H2O + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(699000,'cm^3/(mol*s)'), n=2, Ea=(-5613.75,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(699000,'cm^3/(mol*s)'), n=2, Ea=(-5613.75,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CHCL3 => H2O + CCL3""", ) entry( - index = 2033, + index = 2026, label = "O + CHCL3 => OH + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.368e+06,'cm^3/(mol*s)'), n=2, Ea=(133.52,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.368e+06,'cm^3/(mol*s)'), n=2, Ea=(133.52,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CHCL3 => OH + CCL3""", ) entry( - index = 2034, + index = 2027, label = "HO2 + CHCL3 => H2O2 + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(94290,'cm^3/(mol*s)'), n=2, Ea=(9974.28,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(94290,'cm^3/(mol*s)'), n=2, Ea=(9974.28,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CHCL3 => H2O2 + CCL3""", ) entry( - index = 2035, + index = 2028, label = "HCO + CHCL3 => CH2O + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(221000,'cm^3/(mol*s)'), n=2, Ea=(9915.54,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(221000,'cm^3/(mol*s)'), n=2, Ea=(9915.54,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CHCL3 => CH2O + CCL3""", ) entry( - index = 2036, + index = 2029, label = "CH3 + CHCL3 => CH4 + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(68300,'cm^3/(mol*s)'), n=2, Ea=(1576.81,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(68300,'cm^3/(mol*s)'), n=2, Ea=(1576.81,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHCL3 => CH4 + CCL3""", ) entry( - index = 2037, + index = 2030, label = "C2H5 + CHCL3 => C2H6 + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(4790.58,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(4790.58,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CHCL3 => C2H6 + CCL3""", ) entry( - index = 2038, + index = 2031, label = "C3H5-A + CHCL3 => C3H6 + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(42120,'cm^3/(mol*s)'), n=2, Ea=(12379.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(42120,'cm^3/(mol*s)'), n=2, Ea=(12379.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + CHCL3 => C3H6 + CCL3""", ) entry( - index = 2039, + index = 2032, label = "NC3H7 + CHCL3 => C3H8 + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(3839.43,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(3839.43,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + CHCL3 => C3H8 + CCL3""", ) entry( - index = 2040, + index = 2033, label = "IC3H7 + CHCL3 => C3H8 + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(6109.81,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(6109.81,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + CHCL3 => C3H8 + CCL3""", ) entry( - index = 2041, + index = 2034, label = "C2H3 + CHCL3 => C2H4 + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(118700,'cm^3/(mol*s)'), n=2, Ea=(1528.79,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(118700,'cm^3/(mol*s)'), n=2, Ea=(1528.79,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CHCL3 => C2H4 + CCL3""", ) entry( - index = 2042, + index = 2035, label = "C3H3 + CHCL3 => C3H4-A + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(47260,'cm^3/(mol*s)'), n=2, Ea=(10747.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47260,'cm^3/(mol*s)'), n=2, Ea=(10747.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + CHCL3 => C3H4-A + CCL3""", ) entry( - index = 2043, + index = 2036, label = "C4H3 + CHCL3 => C4H4 + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(71520,'cm^3/(mol*s)'), n=2, Ea=(2000.96,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(71520,'cm^3/(mol*s)'), n=2, Ea=(2000.96,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3 + CHCL3 => C4H4 + CCL3""", ) entry( - index = 2044, + index = 2037, label = "C4H5 + CHCL3 => C4H6 + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(47260,'cm^3/(mol*s)'), n=2, Ea=(1275.36,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47260,'cm^3/(mol*s)'), n=2, Ea=(1275.36,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + CHCL3 => C4H6 + CCL3""", ) entry( - index = 2045, + index = 2038, label = "CH2OH + CHCL3 => CH3OH + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(49480,'cm^3/(mol*s)'), n=2, Ea=(7419.58,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(49480,'cm^3/(mol*s)'), n=2, Ea=(7419.58,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CHCL3 => CH3OH + CCL3""", ) entry( - index = 2046, + index = 2039, label = "CH3CO + CHCL3 => CH3CHO + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(236800,'cm^3/(mol*s)'), n=2, Ea=(11526.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(236800,'cm^3/(mol*s)'), n=2, Ea=(11526.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CHCL3 => CH3CHO + CCL3""", ) entry( - index = 2047, + index = 2040, label = "HCCO + CHCL3 => CH2CO + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(74890,'cm^3/(mol*s)'), n=2, Ea=(3313.39,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(74890,'cm^3/(mol*s)'), n=2, Ea=(3313.39,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + CHCL3 => CH2CO + CCL3""", ) entry( - index = 2048, + index = 2041, label = "CH3O + CHCL3 => CH3OH + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(74890,'cm^3/(mol*s)'), n=2, Ea=(-598.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(74890,'cm^3/(mol*s)'), n=2, Ea=(-598.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CHCL3 => CH3OH + CCL3""", ) entry( - index = 2049, + index = 2042, label = "CH2CHO + CHCL3 => CH3CHO + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(8305.42,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(8305.42,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + CHCL3 => CH3CHO + CCL3""", ) entry( - index = 2050, + index = 2043, label = "CH3COCH2 + CHCL3 => CH3COCH3 + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(4790.58,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(4790.58,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH2 + CHCL3 => CH3COCH3 + CCL3""", ) entry( - index = 2051, + index = 2044, label = "C6H5 + CHCL3 => C6H6 + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(-2936.26,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(-2936.26,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + CHCL3 => C6H6 + CCL3""", ) entry( - index = 2052, + index = 2045, label = "CH3O2 + CHCL3 => CH3O2H + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(133200,'cm^3/(mol*s)'), n=2, Ea=(9643.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(133200,'cm^3/(mol*s)'), n=2, Ea=(9643.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CHCL3 => CH3O2H + CCL3""", ) entry( - index = 2053, + index = 2046, label = "C2H5O2 + CHCL3 => C2H5O2H + CCL3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(133200,'cm^3/(mol*s)'), n=2, Ea=(9195.31,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(133200,'cm^3/(mol*s)'), n=2, Ea=(9195.31,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + CHCL3 => C2H5O2H + CCL3""", ) entry( - index = 2054, + index = 2047, label = "CH2CL + CHCL3 => CH3CL + CCL3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(18380,'cm^3/(mol*s)'), n=2, Ea=(4085.62,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(18380,'cm^3/(mol*s)'), n=2, Ea=(4085.62,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CHCL3 => CH3CL + CCL3""", ) entry( - index = 2055, + index = 2048, label = "CHCL2 + CHCL3 => CH2CL2 + CCL3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(4116,'cm^3/(mol*s)'), n=2, Ea=(4467.62,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4116,'cm^3/(mol*s)'), n=2, Ea=(4467.62,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CHCL3 => CH2CL2 + CCL3""", ) entry( - index = 2056, + index = 2049, label = "CH2CLCH2 + CHCL3 => C2H5CL + CCL3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(22620,'cm^3/(mol*s)'), n=2, Ea=(7979.76,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(22620,'cm^3/(mol*s)'), n=2, Ea=(7979.76,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2 + CHCL3 => C2H5CL + CCL3""", ) entry( - index = 2057, + index = 2050, label = "CH3CHCL + CHCL3 => C2H5CL + CCL3", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(37540,'cm^3/(mol*s)'), n=2, Ea=(7306.42,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(37540,'cm^3/(mol*s)'), n=2, Ea=(7306.42,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL + CHCL3 => C2H5CL + CCL3""", ) entry( - index = 2058, + index = 2051, label = "O2 + C2H5CL => HO2 + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5.111e+06,'cm^3/(mol*s)'), n=2, Ea=(39646.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.111e+06,'cm^3/(mol*s)'), n=2, Ea=(39646.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H5CL => HO2 + CH2CLCH2""", ) entry( - index = 2059, + index = 2052, label = "HO2 + C2H5CL => H2O2 + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(161600,'cm^3/(mol*s)'), n=2, Ea=(10412,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(161600,'cm^3/(mol*s)'), n=2, Ea=(10412,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H5CL => H2O2 + CH2CLCH2""", ) entry( - index = 2060, + index = 2053, label = "HCO + C2H5CL => CH2O + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(378900,'cm^3/(mol*s)'), n=2, Ea=(11162.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(378900,'cm^3/(mol*s)'), n=2, Ea=(11162.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C2H5CL => CH2O + CH2CLCH2""", ) entry( - index = 2061, + index = 2054, label = "CH3 + C2H5CL => CH4 + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(117100,'cm^3/(mol*s)'), n=2, Ea=(4569.15,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(117100,'cm^3/(mol*s)'), n=2, Ea=(4569.15,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H5CL => CH4 + CH2CLCH2""", ) entry( - index = 2062, + index = 2055, label = "C2H5 + C2H5CL => C2H6 + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(68950,'cm^3/(mol*s)'), n=2, Ea=(6941.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(68950,'cm^3/(mol*s)'), n=2, Ea=(6941.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H5CL => C2H6 + CH2CLCH2""", ) entry( - index = 2063, + index = 2056, label = "C3H5-A + C2H5CL => C3H6 + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(72200,'cm^3/(mol*s)'), n=2, Ea=(14169.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(72200,'cm^3/(mol*s)'), n=2, Ea=(14169.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C2H5CL => C3H6 + CH2CLCH2""", ) entry( - index = 2064, + index = 2057, label = "NC3H7 + C2H5CL => C3H8 + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40600,'cm^3/(mol*s)'), n=2, Ea=(5934.23,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40600,'cm^3/(mol*s)'), n=2, Ea=(5934.23,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C2H5CL => C3H8 + CH2CLCH2""", ) entry( - index = 2065, + index = 2058, label = "IC3H7 + C2H5CL => C3H8 + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40600,'cm^3/(mol*s)'), n=2, Ea=(7607.63,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40600,'cm^3/(mol*s)'), n=2, Ea=(7607.63,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C2H5CL => C3H8 + CH2CLCH2""", ) entry( - index = 2066, + index = 2059, label = "C2H3 + C2H5CL => C2H4 + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(203500,'cm^3/(mol*s)'), n=2, Ea=(4596.25,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(203500,'cm^3/(mol*s)'), n=2, Ea=(4596.25,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H5CL => C2H4 + CH2CLCH2""", ) entry( - index = 2067, + index = 2060, label = "C3H3 + C2H5CL => C3H4-A + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(81010,'cm^3/(mol*s)'), n=2, Ea=(14295.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81010,'cm^3/(mol*s)'), n=2, Ea=(14295.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C2H5CL => C3H4-A + CH2CLCH2""", ) entry( - index = 2068, + index = 2061, label = "C4H3 + C2H5CL => C4H4 + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(122600,'cm^3/(mol*s)'), n=2, Ea=(5021.74,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(122600,'cm^3/(mol*s)'), n=2, Ea=(5021.74,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3 + C2H5CL => C4H4 + CH2CLCH2""", ) entry( - index = 2069, + index = 2062, label = "C4H5 + C2H5CL => C4H6 + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(81010,'cm^3/(mol*s)'), n=2, Ea=(4325.36,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81010,'cm^3/(mol*s)'), n=2, Ea=(4325.36,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + C2H5CL => C4H6 + CH2CLCH2""", ) entry( - index = 2070, + index = 2063, label = "CH2OH + C2H5CL => CH3OH + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(84830,'cm^3/(mol*s)'), n=2, Ea=(9709.32,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(84830,'cm^3/(mol*s)'), n=2, Ea=(9709.32,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C2H5CL => CH3OH + CH2CLCH2""", ) entry( - index = 2071, + index = 2064, label = "CH3CO + C2H5CL => CH3CHO + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(406000,'cm^3/(mol*s)'), n=2, Ea=(12844.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(406000,'cm^3/(mol*s)'), n=2, Ea=(12844.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C2H5CL => CH3CHO + CH2CLCH2""", ) entry( - index = 2072, + index = 2065, label = "HCCO + C2H5CL => CH2CO + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(4280.83,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(4280.83,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C2H5CL => CH2CO + CH2CLCH2""", ) entry( - index = 2073, + index = 2066, label = "CH3O + C2H5CL => CH3OH + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(907.7,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(128400,'cm^3/(mol*s)'), n=2, Ea=(907.7,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C2H5CL => CH3OH + CH2CLCH2""", ) entry( - index = 2074, + index = 2067, label = "CH2CHO + C2H5CL => CH3CHO + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(68950,'cm^3/(mol*s)'), n=2, Ea=(10638,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(68950,'cm^3/(mol*s)'), n=2, Ea=(10638,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C2H5CL => CH3CHO + CH2CLCH2""", ) entry( - index = 2075, + index = 2068, label = "CH3COCH2 + C2H5CL => CH3COCH3 + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(68950,'cm^3/(mol*s)'), n=2, Ea=(6941.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(68950,'cm^3/(mol*s)'), n=2, Ea=(6941.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH2 + C2H5CL => CH3COCH3 + CH2CLCH2""", ) entry( - index = 2076, + index = 2069, label = "C6H5 + C2H5CL => C6H6 + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40600,'cm^3/(mol*s)'), n=2, Ea=(-256.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40600,'cm^3/(mol*s)'), n=2, Ea=(-256.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + C2H5CL => C6H6 + CH2CLCH2""", ) entry( - index = 2077, + index = 2070, label = "CH3O2 + C2H5CL => CH3O2H + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(228300,'cm^3/(mol*s)'), n=2, Ea=(11316.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(228300,'cm^3/(mol*s)'), n=2, Ea=(11316.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C2H5CL => CH3O2H + CH2CLCH2""", ) entry( - index = 2078, + index = 2071, label = "C2H5O2 + C2H5CL => C2H5O2H + CH2CLCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(228300,'cm^3/(mol*s)'), n=2, Ea=(11569.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(228300,'cm^3/(mol*s)'), n=2, Ea=(11569.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + C2H5CL => C2H5O2H + CH2CLCH2""", ) entry( - index = 2079, + index = 2072, label = "CH2CL + C2H5CL => CH3CL + CH2CLCH2", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(31520,'cm^3/(mol*s)'), n=2, Ea=(5935.21,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(31520,'cm^3/(mol*s)'), n=2, Ea=(5935.21,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + C2H5CL => CH3CL + CH2CLCH2""", ) entry( - index = 2080, + index = 2073, label = "CHCL2 + C2H5CL => CH2CL2 + CH2CLCH2", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(7056,'cm^3/(mol*s)'), n=2, Ea=(5299.91,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7056,'cm^3/(mol*s)'), n=2, Ea=(5299.91,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + C2H5CL => CH2CL2 + CH2CLCH2""", ) entry( - index = 2081, + index = 2074, label = "CCL3 + C2H5CL => CHCL3 + CH2CLCH2", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(33770,'cm^3/(mol*s)'), n=2, Ea=(579.76,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(33770,'cm^3/(mol*s)'), n=2, Ea=(579.76,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + C2H5CL => CHCL3 + CH2CLCH2""", ) entry( - index = 2082, + index = 2075, label = "CH3CHCL + C2H5CL => C2H5CL + CH2CLCH2", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(64350,'cm^3/(mol*s)'), n=2, Ea=(8349.74,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(64350,'cm^3/(mol*s)'), n=2, Ea=(8349.74,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL + C2H5CL => C2H5CL + CH2CLCH2""", ) entry( - index = 2083, + index = 2076, label = "O2 + C2H5CL => HO2 + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.408e+06,'cm^3/(mol*s)'), n=2, Ea=(37648.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.408e+06,'cm^3/(mol*s)'), n=2, Ea=(37648.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + C2H5CL => HO2 + CH3CHCL""", ) entry( - index = 2084, + index = 2077, label = "HO2 + C2H5CL => H2O2 + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(107800,'cm^3/(mol*s)'), n=2, Ea=(9117.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(107800,'cm^3/(mol*s)'), n=2, Ea=(9117.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + C2H5CL => H2O2 + CH3CHCL""", ) entry( - index = 2085, + index = 2078, label = "HCO + C2H5CL => CH2O + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(252600,'cm^3/(mol*s)'), n=2, Ea=(9788.33,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(252600,'cm^3/(mol*s)'), n=2, Ea=(9788.33,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + C2H5CL => CH2O + CH3CHCL""", ) entry( - index = 2086, + index = 2079, label = "CH3 + C2H5CL => CH4 + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(78060,'cm^3/(mol*s)'), n=2, Ea=(3252.09,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(78060,'cm^3/(mol*s)'), n=2, Ea=(3252.09,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H5CL => CH4 + CH3CHCL""", ) entry( - index = 2087, + index = 2080, label = "C2H5 + C2H5CL => C2H6 + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(45970,'cm^3/(mol*s)'), n=2, Ea=(5609.86,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(45970,'cm^3/(mol*s)'), n=2, Ea=(5609.86,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H5CL => C2H6 + CH3CHCL""", ) entry( - index = 2088, + index = 2081, label = "C3H5-A + C2H5CL => C3H6 + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(48130,'cm^3/(mol*s)'), n=2, Ea=(12686.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(48130,'cm^3/(mol*s)'), n=2, Ea=(12686.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + C2H5CL => C3H6 + CH3CHCL""", ) entry( - index = 2089, + index = 2082, label = "NC3H7 + C2H5CL => C3H8 + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(27070,'cm^3/(mol*s)'), n=2, Ea=(4637.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27070,'cm^3/(mol*s)'), n=2, Ea=(4637.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + C2H5CL => C3H8 + CH3CHCL""", ) entry( - index = 2090, + index = 2083, label = "IC3H7 + C2H5CL => C3H8 + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(27070,'cm^3/(mol*s)'), n=2, Ea=(6305.66,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27070,'cm^3/(mol*s)'), n=2, Ea=(6305.66,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + C2H5CL => C3H8 + CH3CHCL""", ) entry( - index = 2091, + index = 2084, label = "C2H3 + C2H5CL => C2H4 + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(135700,'cm^3/(mol*s)'), n=2, Ea=(3272.85,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(135700,'cm^3/(mol*s)'), n=2, Ea=(3272.85,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H5CL => C2H4 + CH3CHCL""", ) entry( - index = 2092, + index = 2085, label = "C3H3 + C2H5CL => C3H4-A + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54010,'cm^3/(mol*s)'), n=2, Ea=(12674.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54010,'cm^3/(mol*s)'), n=2, Ea=(12674.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C2H5CL => C3H4-A + CH3CHCL""", ) entry( - index = 2093, + index = 2086, label = "C4H3 + C2H5CL => C4H4 + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(81740,'cm^3/(mol*s)'), n=2, Ea=(3687.08,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(81740,'cm^3/(mol*s)'), n=2, Ea=(3687.08,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3 + C2H5CL => C4H4 + CH3CHCL""", ) entry( - index = 2094, + index = 2087, label = "C4H5 + C2H5CL => C4H6 + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54010,'cm^3/(mol*s)'), n=2, Ea=(3012.76,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54010,'cm^3/(mol*s)'), n=2, Ea=(3012.76,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + C2H5CL => C4H6 + CH3CHCL""", ) entry( - index = 2095, + index = 2088, label = "CH2OH + C2H5CL => CH3OH + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(56550,'cm^3/(mol*s)'), n=2, Ea=(8291.86,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(56550,'cm^3/(mol*s)'), n=2, Ea=(8291.86,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + C2H5CL => CH3OH + CH3CHCL""", ) entry( - index = 2096, + index = 2089, label = "CH3CO + C2H5CL => CH3CHO + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(270700,'cm^3/(mol*s)'), n=2, Ea=(11426.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(270700,'cm^3/(mol*s)'), n=2, Ea=(11426.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + C2H5CL => CH3CHO + CH3CHCL""", ) entry( - index = 2097, + index = 2090, label = "HCCO + C2H5CL => CH2CO + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(85590,'cm^3/(mol*s)'), n=2, Ea=(3119.82,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(85590,'cm^3/(mol*s)'), n=2, Ea=(3119.82,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + C2H5CL => CH2CO + CH3CHCL""", ) entry( - index = 2098, + index = 2091, label = "CH3O + C2H5CL => CH3OH + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(85590,'cm^3/(mol*s)'), n=2, Ea=(-158.49,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(85590,'cm^3/(mol*s)'), n=2, Ea=(-158.49,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + C2H5CL => CH3OH + CH3CHCL""", ) entry( - index = 2099, + index = 2092, label = "CH2CHO + C2H5CL => CH3CHO + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(45970,'cm^3/(mol*s)'), n=2, Ea=(9194.01,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(45970,'cm^3/(mol*s)'), n=2, Ea=(9194.01,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + C2H5CL => CH3CHO + CH3CHCL""", ) entry( - index = 2100, + index = 2093, label = "CH3COCH2 + C2H5CL => CH3COCH3 + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(45970,'cm^3/(mol*s)'), n=2, Ea=(5609.86,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(45970,'cm^3/(mol*s)'), n=2, Ea=(5609.86,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH2 + C2H5CL => CH3COCH3 + CH3CHCL""", ) entry( - index = 2101, + index = 2094, label = "C6H5 + C2H5CL => C6H6 + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(27070,'cm^3/(mol*s)'), n=2, Ea=(-1340.05,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27070,'cm^3/(mol*s)'), n=2, Ea=(-1340.05,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + C2H5CL => C6H6 + CH3CHCL""", ) entry( - index = 2102, + index = 2095, label = "CH3O2 + C2H5CL => CH3O2H + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(152200,'cm^3/(mol*s)'), n=2, Ea=(9905.93,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(152200,'cm^3/(mol*s)'), n=2, Ea=(9905.93,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + C2H5CL => CH3O2H + CH3CHCL""", ) entry( - index = 2103, + index = 2096, label = "C2H5O2 + C2H5CL => C2H5O2H + CH3CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(152200,'cm^3/(mol*s)'), n=2, Ea=(10099.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(152200,'cm^3/(mol*s)'), n=2, Ea=(10099.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + C2H5CL => C2H5O2H + CH3CHCL""", ) entry( - index = 2104, + index = 2097, label = "CH2CL + C2H5CL => CH3CL + CH3CHCL", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(21010,'cm^3/(mol*s)'), n=2, Ea=(4656.39,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(21010,'cm^3/(mol*s)'), n=2, Ea=(4656.39,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + C2H5CL => CH3CL + CH3CHCL""", ) entry( - index = 2105, + index = 2098, label = "CHCL2 + C2H5CL => CH2CL2 + CH3CHCL", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(4704,'cm^3/(mol*s)'), n=2, Ea=(4115.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4704,'cm^3/(mol*s)'), n=2, Ea=(4115.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + C2H5CL => CH2CL2 + CH3CHCL""", ) entry( - index = 2106, + index = 2099, label = "CCL3 + C2H5CL => CHCL3 + CH3CHCL", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(22510,'cm^3/(mol*s)'), n=2, Ea=(-393.58,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(22510,'cm^3/(mol*s)'), n=2, Ea=(-393.58,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + C2H5CL => CHCL3 + CH3CHCL""", ) entry( - index = 2107, + index = 2100, label = "CH2CLCH2 + C2H5CL => C2H5CL + CH3CHCL", degeneracy = 1.0, duplicate = True, reversible = False, - kinetics = Arrhenius(A=(25850,'cm^3/(mol*s)'), n=2, Ea=(8049.74,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(25850,'cm^3/(mol*s)'), n=2, Ea=(8049.74,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2 + C2H5CL => C2H5CL + CH3CHCL""", ) entry( - index = 2108, + index = 2101, label = "H + CH2CLCH2CL => H2 + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(9.627e+06,'cm^3/(mol*s)'), n=2, Ea=(2111.29,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.627e+06,'cm^3/(mol*s)'), n=2, Ea=(2111.29,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH2CLCH2CL => H2 + CLCH2CHCL""", ) entry( - index = 2109, + index = 2102, label = "HO2 + CH2CLCH2CL => H2O2 + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(215500,'cm^3/(mol*s)'), n=2, Ea=(9646.41,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(215500,'cm^3/(mol*s)'), n=2, Ea=(9646.41,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH2CLCH2CL => H2O2 + CLCH2CHCL""", ) entry( - index = 2110, + index = 2103, label = "HCO + CH2CLCH2CL => CH2O + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(505200,'cm^3/(mol*s)'), n=2, Ea=(10099.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(505200,'cm^3/(mol*s)'), n=2, Ea=(10099.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH2CLCH2CL => CH2O + CLCH2CHCL""", ) entry( - index = 2111, + index = 2104, label = "C2H5 + CH2CLCH2CL => C2H6 + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(91930,'cm^3/(mol*s)'), n=2, Ea=(5609.86,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(91930,'cm^3/(mol*s)'), n=2, Ea=(5609.86,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CH2CLCH2CL => C2H6 + CLCH2CHCL""", ) entry( - index = 2112, + index = 2105, label = "C3H5-A + CH2CLCH2CL => C3H6 + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(96270,'cm^3/(mol*s)'), n=2, Ea=(12880.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(96270,'cm^3/(mol*s)'), n=2, Ea=(12880.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + CH2CLCH2CL => C3H6 + CLCH2CHCL""", ) entry( - index = 2113, + index = 2106, label = "NC3H7 + CH2CLCH2CL => C3H8 + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54130,'cm^3/(mol*s)'), n=2, Ea=(4637.45,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54130,'cm^3/(mol*s)'), n=2, Ea=(4637.45,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + CH2CLCH2CL => C3H8 + CLCH2CHCL""", ) entry( - index = 2114, + index = 2107, label = "IC3H7 + CH2CLCH2CL => C3H8 + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54130,'cm^3/(mol*s)'), n=2, Ea=(6499.36,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54130,'cm^3/(mol*s)'), n=2, Ea=(6499.36,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + CH2CLCH2CL => C3H8 + CLCH2CHCL""", ) entry( - index = 2115, + index = 2108, label = "C2H3 + CH2CLCH2CL => C2H4 + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(271300,'cm^3/(mol*s)'), n=2, Ea=(2975.38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(271300,'cm^3/(mol*s)'), n=2, Ea=(2975.38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH2CLCH2CL => C2H4 + CLCH2CHCL""", ) entry( - index = 2116, + index = 2109, label = "C3H3 + CH2CLCH2CL => C3H4-A + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(12377,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(12377,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + CH2CLCH2CL => C3H4-A + CLCH2CHCL""", ) entry( - index = 2117, + index = 2110, label = "C4H3 + CH2CLCH2CL => C4H4 + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(163500,'cm^3/(mol*s)'), n=2, Ea=(3410.37,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(163500,'cm^3/(mol*s)'), n=2, Ea=(3410.37,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3 + CH2CLCH2CL => C4H4 + CLCH2CHCL""", ) entry( - index = 2118, + index = 2111, label = "C4H5 + CH2CLCH2CL => C4H6 + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(2715.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(108000,'cm^3/(mol*s)'), n=2, Ea=(2715.3,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + CH2CLCH2CL => C4H6 + CLCH2CHCL""", ) entry( - index = 2119, + index = 2112, label = "CH2OH + CH2CLCH2CL => CH3OH + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(113100,'cm^3/(mol*s)'), n=2, Ea=(8291.86,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(113100,'cm^3/(mol*s)'), n=2, Ea=(8291.86,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CH2CLCH2CL => CH3OH + CLCH2CHCL""", ) entry( - index = 2120, + index = 2113, label = "CH3CO + CH2CLCH2CL => CH3CHO + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(541300,'cm^3/(mol*s)'), n=2, Ea=(11737.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(541300,'cm^3/(mol*s)'), n=2, Ea=(11737.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CH2CLCH2CL => CH3CHO + CLCH2CHCL""", ) entry( - index = 2121, + index = 2114, label = "HCCO + CH2CLCH2CL => CH2CO + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(171200,'cm^3/(mol*s)'), n=2, Ea=(3410.37,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(171200,'cm^3/(mol*s)'), n=2, Ea=(3410.37,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + CH2CLCH2CL => CH2CO + CLCH2CHCL""", ) entry( - index = 2122, + index = 2115, label = "CH3O + CH2CLCH2CL => CH3OH + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(171200,'cm^3/(mol*s)'), n=2, Ea=(-89.31,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(171200,'cm^3/(mol*s)'), n=2, Ea=(-89.31,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH2CLCH2CL => CH3OH + CLCH2CHCL""", ) entry( - index = 2123, + index = 2116, label = "CH2CHO + CH2CLCH2CL => CH3CHO + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(91930,'cm^3/(mol*s)'), n=2, Ea=(9194.01,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(91930,'cm^3/(mol*s)'), n=2, Ea=(9194.01,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + CH2CLCH2CL => CH3CHO + CLCH2CHCL""", ) entry( - index = 2124, + index = 2117, label = "CH3COCH2 + CH2CLCH2CL => CH3COCH3 + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(91930,'cm^3/(mol*s)'), n=2, Ea=(5609.86,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(91930,'cm^3/(mol*s)'), n=2, Ea=(5609.86,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH2 + CH2CLCH2CL => CH3COCH3 + CLCH2CHCL""", ) entry( - index = 2125, + index = 2118, label = "C6H5 + CH2CLCH2CL => C6H6 + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(54130,'cm^3/(mol*s)'), n=2, Ea=(-1637.52,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(54130,'cm^3/(mol*s)'), n=2, Ea=(-1637.52,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + CH2CLCH2CL => C6H6 + CLCH2CHCL""", ) entry( - index = 2126, + index = 2119, label = "CH3O2 + CH2CLCH2CL => CH3O2H + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(304400,'cm^3/(mol*s)'), n=2, Ea=(10099.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(304400,'cm^3/(mol*s)'), n=2, Ea=(10099.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH2CLCH2CL => CH3O2H + CLCH2CHCL""", ) entry( - index = 2127, + index = 2120, label = "C2H5O2 + CH2CLCH2CL => C2H5O2H + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(304400,'cm^3/(mol*s)'), n=2, Ea=(10099.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(304400,'cm^3/(mol*s)'), n=2, Ea=(10099.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + CH2CLCH2CL => C2H5O2H + CLCH2CHCL""", ) entry( - index = 2128, + index = 2121, label = "CH2CL + CH2CLCH2CL => CH3CL + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(42020,'cm^3/(mol*s)'), n=2, Ea=(4725.57,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(42020,'cm^3/(mol*s)'), n=2, Ea=(4725.57,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH2CLCH2CL => CH3CL + CLCH2CHCL""", ) entry( - index = 2129, + index = 2122, label = "CHCL2 + CH2CLCH2CL => CH2CL2 + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(9407,'cm^3/(mol*s)'), n=2, Ea=(4461.39,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9407,'cm^3/(mol*s)'), n=2, Ea=(4461.39,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CH2CLCH2CL => CH2CL2 + CLCH2CHCL""", ) entry( - index = 2130, + index = 2123, label = "CCL3 + CH2CLCH2CL => CHCL3 + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(45030,'cm^3/(mol*s)'), n=2, Ea=(-6.18,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(45030,'cm^3/(mol*s)'), n=2, Ea=(-6.18,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + CH2CLCH2CL => CHCL3 + CLCH2CHCL""", ) entry( - index = 2131, + index = 2124, label = "CH2CLCH2 + CH2CLCH2CL => C2H5CL + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(51700,'cm^3/(mol*s)'), n=2, Ea=(8291.86,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(51700,'cm^3/(mol*s)'), n=2, Ea=(8291.86,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2 + CH2CLCH2CL => C2H5CL + CLCH2CHCL""", ) entry( - index = 2132, + index = 2125, label = "CH3CHCL + CH2CLCH2CL => C2H5CL + CLCH2CHCL", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(85800,'cm^3/(mol*s)'), n=2, Ea=(7393.51,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(85800,'cm^3/(mol*s)'), n=2, Ea=(7393.51,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL + CH2CLCH2CL => C2H5CL + CLCH2CHCL""", ) entry( - index = 2133, + index = 2126, label = "O2 + CH3CHCL2 => HO2 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.982e+06,'cm^3/(mol*s)'), n=2, Ea=(36419.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.982e+06,'cm^3/(mol*s)'), n=2, Ea=(36419.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + CH3CHCL2 => HO2 + CL2CHCH2""", ) entry( - index = 2134, + index = 2127, label = "H + CH3CHCL2 => H2 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.212e+06,'cm^3/(mol*s)'), n=2, Ea=(1375.58,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.212e+06,'cm^3/(mol*s)'), n=2, Ea=(1375.58,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + CH3CHCL2 => H2 + CL2CHCH2""", ) entry( - index = 2135, + index = 2128, label = "OH + CH3CHCL2 => H2O + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(699000,'cm^3/(mol*s)'), n=2, Ea=(-4045.24,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(699000,'cm^3/(mol*s)'), n=2, Ea=(-4045.24,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + CH3CHCL2 => H2O + CL2CHCH2""", ) entry( - index = 2136, + index = 2129, label = "O + CH3CHCL2 => OH + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.368e+06,'cm^3/(mol*s)'), n=2, Ea=(133.52,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.368e+06,'cm^3/(mol*s)'), n=2, Ea=(133.52,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + CH3CHCL2 => OH + CL2CHCH2""", ) entry( - index = 2137, + index = 2130, label = "HO2 + CH3CHCL2 => H2O2 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(94290,'cm^3/(mol*s)'), n=2, Ea=(8749.88,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(94290,'cm^3/(mol*s)'), n=2, Ea=(8749.88,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + CH3CHCL2 => H2O2 + CL2CHCH2""", ) entry( - index = 2138, + index = 2131, label = "HCO + CH3CHCL2 => CH2O + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(221000,'cm^3/(mol*s)'), n=2, Ea=(9195.31,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(221000,'cm^3/(mol*s)'), n=2, Ea=(9195.31,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH3CHCL2 => CH2O + CL2CHCH2""", ) entry( - index = 2139, + index = 2132, label = "CH3 + CH3CHCL2 => CH4 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(68300,'cm^3/(mol*s)'), n=2, Ea=(2217.02,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(68300,'cm^3/(mol*s)'), n=2, Ea=(2217.02,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3CHCL2 => CH4 + CL2CHCH2""", ) entry( - index = 2140, + index = 2133, label = "C2H5 + CH3CHCL2 => C2H6 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(4790.58,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(4790.58,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + CH3CHCL2 => C2H6 + CL2CHCH2""", ) entry( - index = 2141, + index = 2134, label = "C3H5-A + CH3CHCL2 => C3H6 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(42120,'cm^3/(mol*s)'), n=2, Ea=(11931.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(42120,'cm^3/(mol*s)'), n=2, Ea=(11931.1,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H5-A + CH3CHCL2 => C3H6 + CL2CHCH2""", ) entry( - index = 2142, + index = 2135, label = "NC3H7 + CH3CHCL2 => C3H8 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(3839.43,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(3839.43,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is NC3H7 + CH3CHCL2 => C3H8 + CL2CHCH2""", ) entry( - index = 2143, + index = 2136, label = "IC3H7 + CH3CHCL2 => C3H8 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(5661.66,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(5661.66,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is IC3H7 + CH3CHCL2 => C3H8 + CL2CHCH2""", ) entry( - index = 2144, + index = 2137, label = "C2H3 + CH3CHCL2 => C2H4 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(118700,'cm^3/(mol*s)'), n=2, Ea=(2217.02,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(118700,'cm^3/(mol*s)'), n=2, Ea=(2217.02,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH3CHCL2 => C2H4 + CL2CHCH2""", ) entry( - index = 2145, + index = 2138, label = "C3H3 + CH3CHCL2 => C3H4-A + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(47260,'cm^3/(mol*s)'), n=2, Ea=(11435.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47260,'cm^3/(mol*s)'), n=2, Ea=(11435.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + CH3CHCL2 => C3H4-A + CL2CHCH2""", ) entry( - index = 2146, + index = 2139, label = "C4H3 + CH3CHCL2 => C4H4 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(71520,'cm^3/(mol*s)'), n=2, Ea=(2641.17,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(71520,'cm^3/(mol*s)'), n=2, Ea=(2641.17,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H3 + CH3CHCL2 => C4H4 + CL2CHCH2""", ) entry( - index = 2147, + index = 2140, label = "C4H5 + CH3CHCL2 => C4H6 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(47260,'cm^3/(mol*s)'), n=2, Ea=(1963.59,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47260,'cm^3/(mol*s)'), n=2, Ea=(1963.59,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5 + CH3CHCL2 => C4H6 + CL2CHCH2""", ) entry( - index = 2148, + index = 2141, label = "CH2OH + CH3CHCL2 => CH3OH + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(49480,'cm^3/(mol*s)'), n=2, Ea=(7419.58,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(49480,'cm^3/(mol*s)'), n=2, Ea=(7419.58,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + CH3CHCL2 => CH3OH + CL2CHCH2""", ) entry( - index = 2149, + index = 2142, label = "CH3CO + CH3CHCL2 => CH3CHO + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(236800,'cm^3/(mol*s)'), n=2, Ea=(10806.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(236800,'cm^3/(mol*s)'), n=2, Ea=(10806.2,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CH3CHCL2 => CH3CHO + CL2CHCH2""", ) entry( - index = 2150, + index = 2143, label = "HCCO + CH3CHCL2 => CH2CO + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(74890,'cm^3/(mol*s)'), n=2, Ea=(2641.17,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(74890,'cm^3/(mol*s)'), n=2, Ea=(2641.17,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + CH3CHCL2 => CH2CO + CL2CHCH2""", ) entry( - index = 2151, + index = 2144, label = "CH3O + CH3CHCL2 => CH3OH + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(74890,'cm^3/(mol*s)'), n=2, Ea=(-758.46,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(74890,'cm^3/(mol*s)'), n=2, Ea=(-758.46,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + CH3CHCL2 => CH3OH + CL2CHCH2""", ) entry( - index = 2152, + index = 2145, label = "CH2CHO + CH3CHCL2 => CH3CHO + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(8305.42,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(8305.42,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + CH3CHCL2 => CH3CHO + CL2CHCH2""", ) entry( - index = 2153, + index = 2146, label = "CH3COCH2 + CH3CHCL2 => CH3COCH3 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(4790.58,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(40220,'cm^3/(mol*s)'), n=2, Ea=(4790.58,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH2 + CH3CHCL2 => CH3COCH3 + CL2CHCH2""", ) entry( - index = 2154, + index = 2147, label = "C6H5 + CH3CHCL2 => C6H6 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(-2248.03,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(23680,'cm^3/(mol*s)'), n=2, Ea=(-2248.03,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + CH3CHCL2 => C6H6 + CL2CHCH2""", ) entry( - index = 2155, + index = 2148, label = "CH3O2 + CH3CHCL2 => CH3O2H + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(133200,'cm^3/(mol*s)'), n=2, Ea=(9195.31,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(133200,'cm^3/(mol*s)'), n=2, Ea=(9195.31,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O2 + CH3CHCL2 => CH3O2H + CL2CHCH2""", ) entry( - index = 2156, + index = 2149, label = "C2H5O2 + CH3CHCL2 => C2H5O2H + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(133200,'cm^3/(mol*s)'), n=2, Ea=(9195.31,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(133200,'cm^3/(mol*s)'), n=2, Ea=(9195.31,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5O2 + CH3CHCL2 => C2H5O2H + CL2CHCH2""", ) entry( - index = 2157, + index = 2150, label = "CH2CL + CH3CHCL2 => CH3CL + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(18380,'cm^3/(mol*s)'), n=2, Ea=(3925.57,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(18380,'cm^3/(mol*s)'), n=2, Ea=(3925.57,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CL + CH3CHCL2 => CH3CL + CL2CHCH2""", ) entry( - index = 2158, + index = 2151, label = "CHCL2 + CH3CHCL2 => CH2CL2 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4116,'cm^3/(mol*s)'), n=2, Ea=(3667.36,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4116,'cm^3/(mol*s)'), n=2, Ea=(3667.36,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHCL2 + CH3CHCL2 => CH2CL2 + CL2CHCH2""", ) entry( - index = 2159, + index = 2152, label = "CCL3 + CH3CHCL2 => CHCL3 + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(19700,'cm^3/(mol*s)'), n=2, Ea=(-678.14,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(19700,'cm^3/(mol*s)'), n=2, Ea=(-678.14,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CCL3 + CH3CHCL2 => CHCL3 + CL2CHCH2""", ) entry( - index = 2160, + index = 2153, label = "CH2CLCH2 + CH3CHCL2 => C2H5CL + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(22620,'cm^3/(mol*s)'), n=2, Ea=(7419.58,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(22620,'cm^3/(mol*s)'), n=2, Ea=(7419.58,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CLCH2 + CH3CHCL2 => C2H5CL + CL2CHCH2""", ) entry( - index = 2161, + index = 2154, label = "CH3CHCL + CH3CHCL2 => C2H5CL + CL2CHCH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(37540,'cm^3/(mol*s)'), n=2, Ea=(6538.17,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(37540,'cm^3/(mol*s)'), n=2, Ea=(6538.17,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCL + CH3CHCL2 => C2H5CL + CL2CHCH2""", ) diff --git a/input/kinetics/libraries/NIST_Fluorine/CH2F2/full/reactions.py b/input/kinetics/libraries/NIST_Fluorine/CH2F2/full/reactions.py index dabc06b0ae..acc49066f0 100644 --- a/input/kinetics/libraries/NIST_Fluorine/CH2F2/full/reactions.py +++ b/input/kinetics/libraries/NIST_Fluorine/CH2F2/full/reactions.py @@ -13,7 +13,7 @@ index = 0, label = "O2 + H <=> OH + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+16,'cm^3/(mol*s)'), n=-0.67, Ea=(17041,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.65e+16,'cm^3/(mol*s)'), n=-0.67, Ea=(17041,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O2 + H <=> OH + O""", ) @@ -21,7 +21,7 @@ index = 1, label = "H2 + O <=> OH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(38700,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(38700,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + O <=> OH + H""", ) @@ -29,7 +29,7 @@ index = 2, label = "H2 + OH <=> H2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + OH <=> H2O + H""", ) @@ -37,7 +37,7 @@ index = 3, label = "OH + OH <=> H2O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(35700,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(35700,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + OH <=> H2O + O""", ) @@ -45,7 +45,7 @@ index = 4, label = "O2 + H <=> HO2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.12e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.33e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 11.89, 'O=C=O': 2.18, '[C-]#[O+]': 1.09, '[O][O]': 0.85}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.12e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.33e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 11.89, 'O=C=O': 2.18, '[C-]#[O+]': 1.09, '[O][O]': 0.85}), shortDesc = """The chemkin file reaction is O2 + H <=> HO2""", ) @@ -53,7 +53,7 @@ index = 5, label = "OH + H <=> H2O", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.2e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 3.65, '[H][H]': 0.73}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.2e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 3.65, '[H][H]': 0.73}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + H <=> H2O""", ) @@ -61,7 +61,7 @@ index = 6, label = "H + H <=> H2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O': 0.0, 'O=C=O': 0.0, '[H][H]': 0.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O': 0.0, 'O=C=O': 0.0, '[H][H]': 0.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + H <=> H2""", ) @@ -69,7 +69,7 @@ index = 7, label = "H + H + H2 <=> H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + H + H2 <=> H2 + H2""", ) @@ -77,7 +77,7 @@ index = 8, label = "H + H + H2O <=> H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + H + H2O <=> H2 + H2O""", ) @@ -85,7 +85,7 @@ index = 9, label = "H + H + CO2 <=> H2 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", ) @@ -93,7 +93,7 @@ index = 10, label = "H2O2 + H <=> H2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+07,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+07,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + H <=> H2 + HO2""", ) @@ -101,7 +101,7 @@ index = 11, label = "H2O2 + H <=> H2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + H <=> H2O + OH""", ) @@ -109,7 +109,7 @@ index = 12, label = "O + O <=> O2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O': 15.4, 'O=C=O': 3.6, '[C-]#[O+]': 1.75, '[H][H]': 2.4}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O': 15.4, 'O=C=O': 3.6, '[C-]#[O+]': 1.75, '[H][H]': 2.4}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + O <=> O2""", ) @@ -117,7 +117,7 @@ index = 13, label = "O + H <=> OH", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + H <=> OH""", ) @@ -125,7 +125,7 @@ index = 14, label = "HO2 + H <=> H2O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + H <=> H2O + O""", ) @@ -133,7 +133,7 @@ index = 15, label = "HO2 + H <=> O2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.48e+13,'cm^3/(mol*s)'), n=0, Ea=(1068,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.48e+13,'cm^3/(mol*s)'), n=0, Ea=(1068,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + H <=> O2 + H2""", ) @@ -141,7 +141,7 @@ index = 16, label = "HO2 + H <=> OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(635,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(635,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + H <=> OH + OH""", ) @@ -149,7 +149,7 @@ index = 17, label = "HO2 + O <=> O2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + O <=> O2 + OH""", ) @@ -157,7 +157,7 @@ index = 18, label = "H2O2 + O <=> HO2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + O <=> HO2 + OH""", ) @@ -166,7 +166,7 @@ label = "HO2 + OH <=> O2 + H2O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(17330,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(17330,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + OH <=> O2 + H2O""", ) @@ -175,7 +175,7 @@ label = "HO2 + HO2 <=> O2 + H2O2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", ) @@ -184,7 +184,7 @@ label = "H2O2 + OH <=> H2O + HO2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+18,'cm^3/(mol*s)'), n=0, Ea=(29410,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+18,'cm^3/(mol*s)'), n=0, Ea=(29410,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + OH <=> H2O + HO2""", ) @@ -192,7 +192,7 @@ index = 22, label = "OH + OH <=> H2O2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(7.4e+13,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.3e+18,'cm^6/(mol^2*s)'), n=-0.9, Ea=(-1700,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(7.4e+13,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.3e+18,'cm^6/(mol^2*s)'), n=-0.9, Ea=(-1700,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is OH + OH <=> H2O2""", ) @@ -200,7 +200,7 @@ index = 23, label = "H2 + F <=> H + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + F <=> H + HF""", ) @@ -208,7 +208,7 @@ index = 24, label = "H2O + F <=> OH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O + F <=> OH + HF""", ) @@ -216,7 +216,7 @@ index = 25, label = "OH + F <=> O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + F <=> O + HF""", ) @@ -224,7 +224,7 @@ index = 26, label = "HO2 + F <=> O2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + F <=> O2 + HF""", ) @@ -232,7 +232,7 @@ index = 27, label = "CH3 + H <=> CH4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.39e+16,'cm^3/(mol*s)'), n=-0.53, Ea=(536,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.62e+33,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 3.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.39e+16,'cm^3/(mol*s)'), n=-0.53, Ea=(536,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.62e+33,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 3.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + H <=> CH4""", ) @@ -240,7 +240,7 @@ index = 28, label = "CH4 + H <=> CH3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + H <=> CH3 + H2""", ) @@ -248,7 +248,7 @@ index = 29, label = "CH4 + O <=> CH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + O <=> CH3 + OH""", ) @@ -256,7 +256,7 @@ index = 30, label = "CH4 + OH <=> CH3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + OH <=> CH3 + H2O""", ) @@ -264,7 +264,7 @@ index = 31, label = "CH3 + HO2 <=> CH4 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH4 + O2""", ) @@ -272,7 +272,7 @@ index = 32, label = "CH2O + CH3 <=> HCO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CH3 <=> HCO + CH4""", ) @@ -280,7 +280,7 @@ index = 33, label = "HCO + CH3 <=> CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH3 <=> CO + CH4""", ) @@ -288,7 +288,7 @@ index = 34, label = "CH3 + O2 <=> CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.31e+12,'cm^3/(mol*s)'), n=0, Ea=(20315,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.31e+12,'cm^3/(mol*s)'), n=0, Ea=(20315,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + O2 <=> CH2O + OH""", ) @@ -296,7 +296,7 @@ index = 35, label = "CH3 + O <=> CH2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.06e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.06e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + O <=> CH2O + H""", ) @@ -305,7 +305,7 @@ label = "CH3 + O => CO + H2 + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + O => CO + H2 + H""", ) @@ -314,7 +314,7 @@ label = "CH3 + OH => CH2O + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8e+09,'cm^3/(mol*s)'), n=0.5, Ea=(-1755,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+09,'cm^3/(mol*s)'), n=0.5, Ea=(-1755,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + OH => CH2O + H2""", ) @@ -322,7 +322,7 @@ index = 38, label = "CH + O2 <=> HCO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.71e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.71e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + O2 <=> HCO + O""", ) @@ -330,7 +330,7 @@ index = 39, label = "CH + H2O <=> CH2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + H2O <=> CH2O + H""", ) @@ -338,7 +338,7 @@ index = 40, label = "CH + CO2 <=> CO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(15792,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(15792,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + CO2 <=> CO + HCO""", ) @@ -346,7 +346,7 @@ index = 41, label = "CH + O <=> CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + O <=> CO + H""", ) @@ -354,7 +354,7 @@ index = 42, label = "CH + OH <=> HCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + OH <=> HCO + H""", ) @@ -362,7 +362,7 @@ index = 43, label = "C2H2 + O <=> HCCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.35e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.35e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + O <=> HCCO + H""", ) @@ -370,7 +370,7 @@ index = 44, label = "C2H2 + OH <=> CO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> CO + CH3""", ) @@ -378,7 +378,7 @@ index = 45, label = "C2H2 + OH <=> CH2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", ) @@ -386,7 +386,7 @@ index = 46, label = "CH2O + H <=> HCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.74e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2742,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.74e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2742,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + H <=> HCO + H2""", ) @@ -394,7 +394,7 @@ index = 47, label = "CH2O + O <=> HCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + O <=> HCO + OH""", ) @@ -402,7 +402,7 @@ index = 48, label = "CH2O + OH <=> HCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + OH <=> HCO + H2O""", ) @@ -410,7 +410,7 @@ index = 49, label = "CH2O + HO2 <=> HCO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.6e+06,'cm^3/(mol*s)'), n=2, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.6e+06,'cm^3/(mol*s)'), n=2, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + HO2 <=> HCO + H2O2""", ) @@ -418,7 +418,7 @@ index = 50, label = "CO + H2 <=> CH2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CO + H2 <=> CH2O""", ) @@ -426,7 +426,7 @@ index = 51, label = "CH2O + O2 <=> HCO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + O2 <=> HCO + HO2""", ) @@ -434,7 +434,7 @@ index = 52, label = "HCO + O2 <=> CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.35e+13,'cm^3/(mol*s)'), n=0, Ea=(400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.35e+13,'cm^3/(mol*s)'), n=0, Ea=(400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + O2 <=> CO + HO2""", ) @@ -442,7 +442,7 @@ index = 53, label = "HCO + H2O <=> CO + H + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + H2O <=> CO + H + H2O""", ) @@ -450,7 +450,7 @@ index = 54, label = "HCO <=> CO + H", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.87e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 0.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.87e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 0.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO <=> CO + H""", ) @@ -458,7 +458,7 @@ index = 55, label = "HCO + O <=> CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + O <=> CO + OH""", ) @@ -466,7 +466,7 @@ index = 56, label = "HCO + O <=> CO2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + O <=> CO2 + H""", ) @@ -474,7 +474,7 @@ index = 57, label = "HCO + OH <=> CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + OH <=> CO + H2O""", ) @@ -482,7 +482,7 @@ index = 58, label = "HCO + H <=> CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + H <=> CO + H2""", ) @@ -490,7 +490,7 @@ index = 59, label = "HCO + H <=> CH2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.47e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(275,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.47e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(275,'K'), T2=(6570,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is HCO + H <=> CH2O""", ) @@ -498,7 +498,7 @@ index = 60, label = "CO + OH <=> CO2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.76e+07,'cm^3/(mol*s)'), n=1.23, Ea=(70,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.76e+07,'cm^3/(mol*s)'), n=1.23, Ea=(70,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + OH <=> CO2 + H""", ) @@ -506,7 +506,7 @@ index = 61, label = "CO + HO2 <=> CO2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(23600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(23600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + HO2 <=> CO2 + OH""", ) @@ -514,7 +514,7 @@ index = 62, label = "CO + O2 <=> CO2 + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(47800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(47800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + O2 <=> CO2 + O""", ) @@ -522,7 +522,7 @@ index = 63, label = "CO + O <=> CO2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(2385,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.02e+14,'cm^6/(mol^2*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 3.5, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[O][O]': 6.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(2385,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.02e+14,'cm^6/(mol^2*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 3.5, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[O][O]': 6.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + O <=> CO2""", ) @@ -530,7 +530,7 @@ index = 64, label = "CH3O + O2 <=> CH2O + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + O2 <=> CH2O + HO2""", ) @@ -538,7 +538,7 @@ index = 65, label = "CH3O + H <=> CH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + H <=> CH3 + OH""", ) @@ -546,7 +546,7 @@ index = 66, label = "CH3O + H <=> CH2O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + H <=> CH2O + H2""", ) @@ -554,7 +554,7 @@ index = 67, label = "CH3 + O2 <=> CH3O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.56e+13,'cm^3/(mol*s)'), n=0, Ea=(30480,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.56e+13,'cm^3/(mol*s)'), n=0, Ea=(30480,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + O2 <=> CH3O + O""", ) @@ -562,7 +562,7 @@ index = 68, label = "CH3 + HO2 <=> CH3O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.78e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.78e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", ) @@ -570,7 +570,7 @@ index = 69, label = "CH2O + H <=> CH3O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.45, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.45, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2O + H <=> CH3O""", ) @@ -578,7 +578,7 @@ index = 70, label = "CH2CO + H <=> HCCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + H <=> HCCO + H2""", ) @@ -586,7 +586,7 @@ index = 71, label = "CH2CO + H <=> CO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + H <=> CO + CH3""", ) @@ -594,7 +594,7 @@ index = 72, label = "CH2CO + O <=> HCCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + O <=> HCCO + OH""", ) @@ -602,7 +602,7 @@ index = 73, label = "CH2CO + OH <=> HCCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + OH <=> HCCO + H2O""", ) @@ -610,7 +610,7 @@ index = 74, label = "HCCO + O2 <=> CO + CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + O2 <=> CO + CO + OH""", ) @@ -618,7 +618,7 @@ index = 75, label = "HCCO + O <=> CO + CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + O <=> CO + CO + H""", ) @@ -626,7 +626,7 @@ index = 76, label = "HCCO + HCCO <=> CO + CO + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + HCCO <=> CO + CO + C2H2""", ) @@ -634,7 +634,7 @@ index = 77, label = "CH2CO + H <=> CH2CHO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.87e+11,'cm^3/(mol*s)'), n=0.42, Ea=(-1755,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.01e+42,'cm^6/(mol^2*s)'), n=-7.63, Ea=(3854,'cal/mol'), T0=(1,'K')), alpha=0.465, T3=(201,'K'), T1=(1773,'K'), T2=(5333,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.87e+11,'cm^3/(mol*s)'), n=0.42, Ea=(-1755,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.01e+42,'cm^6/(mol^2*s)'), n=-7.63, Ea=(3854,'cal/mol'), T0=(1,'K')), alpha=0.465, T3=(201,'K'), T1=(1773,'K'), T2=(5333,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2CO + H <=> CH2CHO""", ) @@ -642,7 +642,7 @@ index = 78, label = "CH2CHO + O2 <=> CH2O + CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", ) @@ -651,7 +651,7 @@ label = "CH2CHO + O2 => HCO + HCO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + O2 => HCO + HCO + OH""", ) @@ -659,7 +659,7 @@ index = 80, label = "CH2CHO + H <=> HCO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + H <=> HCO + CH3""", ) @@ -667,7 +667,7 @@ index = 81, label = "CH2CHO + H <=> CH2CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH2CO + H2""", ) @@ -675,7 +675,7 @@ index = 82, label = "CH2CHO + OH <=> CH2CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + OH <=> CH2CO + H2O""", ) @@ -683,7 +683,7 @@ index = 83, label = "CH2F2 + H <=> CHF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.49e+14,'cm^3/(mol*s)'), n=0, Ea=(14945,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.49e+14,'cm^3/(mol*s)'), n=0, Ea=(14945,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + H <=> CHF2 + H2""", ) @@ -691,7 +691,7 @@ index = 84, label = "CH2F2 + O <=> CHF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.86e+14,'cm^3/(mol*s)'), n=0, Ea=(13461,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.86e+14,'cm^3/(mol*s)'), n=0, Ea=(13461,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + O <=> CHF2 + OH""", ) @@ -699,7 +699,7 @@ index = 85, label = "CH2F2 + OH <=> CHF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.68e+13,'cm^3/(mol*s)'), n=0, Ea=(7192,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.68e+13,'cm^3/(mol*s)'), n=0, Ea=(7192,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + OH <=> CHF2 + H2O""", ) @@ -707,7 +707,7 @@ index = 86, label = "CH2F2 + F <=> CHF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.13e+14,'cm^3/(mol*s)'), n=0, Ea=(4647,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.13e+14,'cm^3/(mol*s)'), n=0, Ea=(4647,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + F <=> CHF2 + HF""", ) @@ -715,7 +715,7 @@ index = 87, label = "CH2F2 <=> CHF + HF", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.25e+15,'s^-1'), n=0, Ea=(81800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.8e+17,'cm^3/(mol*s)'), n=0, Ea=(62600,'cal/mol'), T0=(1,'K')), alpha=0.08, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.25e+15,'s^-1'), n=0, Ea=(81800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.8e+17,'cm^3/(mol*s)'), n=0, Ea=(62600,'cal/mol'), T0=(1,'K')), alpha=0.08, T3=(1e-30,'K'), T1=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2F2 <=> CHF + HF""", ) @@ -723,7 +723,7 @@ index = 88, label = "CHF2 + O2 <=> CF2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.46e+10,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.46e+10,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + O2 <=> CF2O + OH""", ) @@ -731,7 +731,7 @@ index = 89, label = "CHF2 + H <=> CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + H <=> CHF + HF""", ) @@ -739,7 +739,7 @@ index = 90, label = "CHF2 + O <=> CF2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + O <=> CF2O + H""", ) @@ -747,7 +747,7 @@ index = 91, label = "CHF2 + OH <=> CHFO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + OH <=> CHFO + HF""", ) @@ -755,7 +755,7 @@ index = 92, label = "CHF2 + F <=> CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + F <=> CF2 + HF""", ) @@ -763,7 +763,7 @@ index = 93, label = "CHF2 + HO2 <=> CH2F2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(4990,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(4990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + HO2 <=> CH2F2 + O2""", ) @@ -771,7 +771,7 @@ index = 94, label = "CHF + O2 <=> CHFO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + O2 <=> CHFO + O""", ) @@ -779,7 +779,7 @@ index = 95, label = "CHF + H2O <=> CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H2O <=> CH2O + HF""", ) @@ -787,7 +787,7 @@ index = 96, label = "CHF + H <=> CH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.95e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.95e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H <=> CH + HF""", ) @@ -795,7 +795,7 @@ index = 97, label = "CHF + O <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + O <=> CO + HF""", ) @@ -803,7 +803,7 @@ index = 98, label = "CHF + OH <=> CHFO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + OH <=> CHFO + H""", ) @@ -811,7 +811,7 @@ index = 99, label = "CHF + OH <=> HCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + OH <=> HCO + HF""", ) @@ -819,7 +819,7 @@ index = 100, label = "CF2 + O2 <=> CF2O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.67e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.67e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + O2 <=> CF2O + O""", ) @@ -827,7 +827,7 @@ index = 101, label = "CF2 + H2O <=> CHFO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + H2O <=> CHFO + HF""", ) @@ -835,7 +835,7 @@ index = 102, label = "CF2 + O <=> CFO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + O <=> CFO + F""", ) @@ -843,7 +843,7 @@ index = 103, label = "CF2 + OH <=> CF2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + OH <=> CF2O + H""", ) @@ -851,7 +851,7 @@ index = 104, label = "CF2 + OH <=> CFO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + OH <=> CFO + HF""", ) @@ -859,7 +859,7 @@ index = 105, label = "CHFO <=> CO + HF", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFO <=> CO + HF""", ) @@ -867,7 +867,7 @@ index = 106, label = "CHFO + H <=> CFO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFO + H <=> CFO + H2""", ) @@ -875,7 +875,7 @@ index = 107, label = "CHFO + O <=> CFO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFO + O <=> CFO + OH""", ) @@ -883,7 +883,7 @@ index = 108, label = "CHFO + OH <=> CFO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.83e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.83e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFO + OH <=> CFO + H2O""", ) @@ -891,7 +891,7 @@ index = 109, label = "CHFO + F <=> CFO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFO + F <=> CFO + HF""", ) @@ -899,7 +899,7 @@ index = 110, label = "CFO + F <=> CF2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFO + F <=> CF2O""", ) @@ -908,7 +908,7 @@ label = "CF2O + H <=> CFO + HF", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2O + H <=> CFO + HF""", ) @@ -916,7 +916,7 @@ index = 112, label = "CO + F <=> CFO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 18.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 18.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + F <=> CFO""", ) @@ -924,7 +924,7 @@ index = 113, label = "CFO + O <=> CO2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFO + O <=> CO2 + F""", ) @@ -932,7 +932,7 @@ index = 114, label = "CFO + OH <=> CO2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFO + OH <=> CO2 + HF""", ) @@ -940,7 +940,7 @@ index = 115, label = "CFO + H <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFO + H <=> CO + HF""", ) @@ -948,7 +948,7 @@ index = 116, label = "CHF + H <=> CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H <=> CF + H2""", ) @@ -956,7 +956,7 @@ index = 117, label = "CHF + F <=> CF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + F <=> CF + HF""", ) @@ -964,7 +964,7 @@ index = 118, label = "CF2 + H <=> CF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + H <=> CF + HF""", ) @@ -972,7 +972,7 @@ index = 119, label = "CF + O2 <=> CFO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + O2 <=> CFO + O""", ) @@ -980,7 +980,7 @@ index = 120, label = "CF + H2O <=> CHFO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + H2O <=> CHFO + H""", ) @@ -988,7 +988,7 @@ index = 121, label = "CF + O <=> CO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + O <=> CO + F""", ) @@ -996,7 +996,7 @@ index = 122, label = "CF + OH <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + OH <=> CO + HF""", ) @@ -1004,7 +1004,7 @@ index = 123, label = "CHF + CHF <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(-5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(-5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CHF <=> C2HF + HF""", ) @@ -1012,7 +1012,7 @@ index = 124, label = "C2HF + O <=> CO + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + O <=> CO + CHF""", ) @@ -1020,7 +1020,7 @@ index = 125, label = "CH2F2 + CHF <=> CHFCHF(Z) + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CHFCHF(Z) + HF""", ) @@ -1028,7 +1028,7 @@ index = 126, label = "CHFCHF(Z) + O <=> CH2F + CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCHF(Z) + O <=> CH2F + CFO""", ) @@ -1036,7 +1036,7 @@ index = 127, label = "CH2F + O2 <=> CHFO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+11,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.25e+11,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + O2 <=> CHFO + OH""", ) @@ -1044,7 +1044,7 @@ index = 128, label = "CH2F + O <=> CHFO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + O <=> CHFO + H""", ) @@ -1052,7 +1052,7 @@ index = 129, label = "CH2F + OH <=> CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + OH <=> CH2O + HF""", ) @@ -1060,7 +1060,7 @@ index = 130, label = "CH2F + F <=> CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + F <=> CHF + HF""", ) @@ -1068,7 +1068,7 @@ index = 131, label = "CH3-CHF2 <=> CH2CHF + HF", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([1,2,3],'atm'), arrhenius=[Arrhenius(A=(1.6e+14,'s^-1'), n=0, Ea=(63800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(64700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+14,'s^-1'), n=0, Ea=(65100,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([1,2,3],'atm'), arrhenius=[Arrhenius(A=(1.6e+14,'s^-1'), n=0, Ea=(63800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(64700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+14,'s^-1'), n=0, Ea=(65100,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 <=> CH2CHF + HF""", ) @@ -1076,7 +1076,7 @@ index = 132, label = "CH2CHF <=> C2H2 + HF", degeneracy = 1.0, - kinetics = PDepArrhenius(pressures=([1,2,3],'atm'), arrhenius=[Arrhenius(A=(7.7e+13,'s^-1'), n=0, Ea=(71300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+14,'s^-1'), n=0, Ea=(72200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+14,'s^-1'), n=0, Ea=(72700,'cal/mol'), T0=(1,'K'))]), + kinetics = PDepArrhenius(pressures=([1,2,3],'atm'), arrhenius=[Arrhenius(A=(7.7e+13,'s^-1'), n=0, Ea=(71300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.9e+14,'s^-1'), n=0, Ea=(72200,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+14,'s^-1'), n=0, Ea=(72700,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHF <=> C2H2 + HF""", ) @@ -1084,7 +1084,7 @@ index = 133, label = "CH3 + CHF2 <=> CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.35e+08,'cm^3/(mol*s)'), n=0, Ea=(-9614,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.35e+08,'cm^3/(mol*s)'), n=0, Ea=(-9614,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH3-CHF2""", ) @@ -1092,7 +1092,7 @@ index = 134, label = "CH3-CHF2 + H <=> CH3-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.79e+14,'cm^3/(mol*s)'), n=0, Ea=(19100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.79e+14,'cm^3/(mol*s)'), n=0, Ea=(19100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CH3-CF2 + H2""", ) @@ -1100,7 +1100,7 @@ index = 135, label = "CH3-CHF2 + H <=> CHF2-CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.17e+13,'cm^3/(mol*s)'), n=0, Ea=(15200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.17e+13,'cm^3/(mol*s)'), n=0, Ea=(15200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CHF2-CH2 + H2""", ) @@ -1108,7 +1108,7 @@ index = 136, label = "CH3-CHF2 + O <=> CH3-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.17e+14,'cm^3/(mol*s)'), n=0, Ea=(16100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.17e+14,'cm^3/(mol*s)'), n=0, Ea=(16100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CH3-CF2 + OH""", ) @@ -1116,7 +1116,7 @@ index = 137, label = "CH3-CHF2 + O <=> CHF2-CH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.38e+14,'cm^3/(mol*s)'), n=0, Ea=(18600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.38e+14,'cm^3/(mol*s)'), n=0, Ea=(18600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CHF2-CH2 + OH""", ) @@ -1124,7 +1124,7 @@ index = 138, label = "CH3-CHF2 + F <=> CH3-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.77e+14,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.77e+14,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CH3-CF2 + HF""", ) @@ -1132,7 +1132,7 @@ index = 139, label = "CH3-CHF2 + F <=> CHF2-CH2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.59e+15,'cm^3/(mol*s)'), n=0, Ea=(9100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.59e+15,'cm^3/(mol*s)'), n=0, Ea=(9100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CHF2-CH2 + HF""", ) @@ -1140,7 +1140,7 @@ index = 140, label = "CH3-CHF2 + OH <=> CHF2-CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.75e+13,'cm^3/(mol*s)'), n=0, Ea=(11700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.75e+13,'cm^3/(mol*s)'), n=0, Ea=(11700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CHF2-CH2 + H2O""", ) @@ -1148,7 +1148,7 @@ index = 141, label = "CH3-CHF2 + OH <=> CH3-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.79e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.79e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CH3-CF2 + H2O""", ) @@ -1156,7 +1156,7 @@ index = 142, label = "CH3-CF2 + H <=> CH2CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.49e+13,'cm^3/(mol*s)'), n=0, Ea=(-1900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.49e+13,'cm^3/(mol*s)'), n=0, Ea=(-1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH2CHF + HF""", ) @@ -1164,7 +1164,7 @@ index = 143, label = "CHF2-CH2 + H <=> CH2CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+13,'cm^3/(mol*s)'), n=0, Ea=(-2100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+13,'cm^3/(mol*s)'), n=0, Ea=(-2100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH2CHF + HF""", ) @@ -1172,7 +1172,7 @@ index = 144, label = "CH3-CF2 + H <=> CH3 + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.43e+14,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.43e+14,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", ) @@ -1180,7 +1180,7 @@ index = 145, label = "CHF2-CH2 + H <=> CH3 + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.85e+14,'cm^3/(mol*s)'), n=0, Ea=(8100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.85e+14,'cm^3/(mol*s)'), n=0, Ea=(8100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", ) @@ -1188,7 +1188,7 @@ index = 146, label = "CHF2-CH2 + H <=> CH3-CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.73e+13,'cm^3/(mol*s)'), n=0, Ea=(15600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.73e+13,'cm^3/(mol*s)'), n=0, Ea=(15600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", ) @@ -1196,7 +1196,7 @@ index = 147, label = "CH2CF2 + H <=> CHF2-CH2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CF2 + H <=> CHF2-CH2""", ) @@ -1204,7 +1204,7 @@ index = 148, label = "CH2CF2 + H <=> CH3-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CF2 + H <=> CH3-CF2""", ) @@ -1212,7 +1212,7 @@ index = 149, label = "CH2CHF + H <=> CH2F-CH2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHF + H <=> CH2F-CH2""", ) @@ -1220,7 +1220,7 @@ index = 150, label = "CH2CHF + H <=> CH3-CHF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCF': 2.0, 'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHF + H <=> CH3-CHF""", ) @@ -1228,7 +1228,7 @@ index = 151, label = "CHFCF2 + H <=> CH2F-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCF2 + H <=> CH2F-CF2""", ) @@ -1236,7 +1236,7 @@ index = 152, label = "CHFCF2 + H <=> CHF2-CHF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCF2 + H <=> CHF2-CHF""", ) @@ -1244,7 +1244,7 @@ index = 153, label = "CH2F-CF2 + O2 <=> CHFCF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + O2 <=> CHFCF2 + HO2""", ) @@ -1252,7 +1252,7 @@ index = 154, label = "CHF2-CHF + O2 <=> CHFCF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + O2 <=> CHFCF2 + HO2""", ) @@ -1260,7 +1260,7 @@ index = 155, label = "CHF2-CF2 + O2 <=> CF2CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + O2 <=> CF2CF2 + HO2""", ) @@ -1268,7 +1268,7 @@ index = 156, label = "CF3-CHF + O2 <=> CF2CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+09,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + O2 <=> CF2CF2 + HO2""", ) @@ -1276,7 +1276,7 @@ index = 157, label = "CH3-CHF + O2 <=> CH2CHF + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + O2 <=> CH2CHF + HO2""", ) @@ -1284,7 +1284,7 @@ index = 158, label = "CH2F-CH2 + O2 <=> CH2CHF + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + O2 <=> CH2CHF + HO2""", ) @@ -1292,7 +1292,7 @@ index = 159, label = "CH3-CF2 + O2 <=> CH2CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + O2 <=> CH2CF2 + HO2""", ) @@ -1300,7 +1300,7 @@ index = 160, label = "CHF2-CH2 + O2 <=> CH2CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(-7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + O2 <=> CH2CF2 + HO2""", ) @@ -1308,7 +1308,7 @@ index = 161, label = "CH3-CF2 + H <=> CH2CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH2CF2 + H2""", ) @@ -1316,7 +1316,7 @@ index = 162, label = "CHF2-CH2 + H <=> CH2CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH2CF2 + H2""", ) @@ -1324,7 +1324,7 @@ index = 163, label = "CH3-CF2 + O <=> CH2CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CH2CF2 + OH""", ) @@ -1332,7 +1332,7 @@ index = 164, label = "CHF2-CH2 + O <=> CH2CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CH2CF2 + OH""", ) @@ -1340,7 +1340,7 @@ index = 165, label = "CH3-CF2 + F <=> CH2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + F <=> CH2CF2 + HF""", ) @@ -1348,7 +1348,7 @@ index = 166, label = "CHF2-CH2 + F <=> CH2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + F <=> CH2CF2 + HF""", ) @@ -1357,7 +1357,7 @@ label = "CH3-CF2 + O2 => CF2O + CH3 + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + O2 => CF2O + CH3 + O""", ) @@ -1366,7 +1366,7 @@ label = "CHF2-CH2 + O2 => CH2O + CHF2 + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + O2 => CH2O + CHF2 + O""", ) @@ -1375,7 +1375,7 @@ label = "CH3-CHF + O2 => CHFO + CH3 + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + O2 => CHFO + CH3 + O""", ) @@ -1384,7 +1384,7 @@ label = "CH2F-CH2 + O2 => CH2O + CH2F + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + O2 => CH2O + CH2F + O""", ) @@ -1393,7 +1393,7 @@ label = "CF3-CHF + O2 => CHFO + CF3 + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.55e+11,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + O2 => CHFO + CF3 + O""", ) @@ -1401,7 +1401,7 @@ index = 172, label = "CH3-CF2 + O <=> CF2O + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CF2O + CH3""", ) @@ -1409,7 +1409,7 @@ index = 173, label = "CHF2-CH2 + O <=> CH2O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", ) @@ -1417,7 +1417,7 @@ index = 174, label = "CH3-CF2 + OH <=> CH2CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + OH <=> CH2CF2 + H2O""", ) @@ -1425,7 +1425,7 @@ index = 175, label = "CHF2-CH2 + OH <=> CH2CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + OH <=> CH2CF2 + H2O""", ) @@ -1434,7 +1434,7 @@ label = "CH3-CF2 + HO2 => CF2O + CH3 + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 => CF2O + CH3 + OH""", ) @@ -1443,7 +1443,7 @@ label = "CHF2-CH2 + HO2 => CH2O + CHF2 + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 => CH2O + CHF2 + OH""", ) @@ -1452,7 +1452,7 @@ label = "CH3-CHF + HO2 => CHFO + CH3 + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + HO2 => CHFO + CH3 + OH""", ) @@ -1461,7 +1461,7 @@ label = "CH2F-CH2 + HO2 => CH2O + CH2F + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 => CH2O + CH2F + OH""", ) @@ -1470,7 +1470,7 @@ label = "CF3-CHF + HO2 => CHFO + CF3 + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + HO2 => CHFO + CF3 + OH""", ) @@ -1478,7 +1478,7 @@ index = 181, label = "CH2CF2 <=> C2HF + HF", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.19e+14,'s^-1'), n=0, Ea=(86400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.48e+39,'cm^3/(mol*s)'), n=-12.85, Ea=(87150,'cal/mol'), T0=(1,'K')), alpha=0.917, T3=(1192,'K'), T1=(39,'K'), T2=(6181,'K'), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.19e+14,'s^-1'), n=0, Ea=(86400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.48e+39,'cm^3/(mol*s)'), n=-12.85, Ea=(87150,'cal/mol'), T0=(1,'K')), alpha=0.917, T3=(1192,'K'), T1=(39,'K'), T2=(6181,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'CC(F)F': 2.0, 'F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2CF2 <=> C2HF + HF""", ) @@ -1486,7 +1486,7 @@ index = 182, label = "CH2CHF + O <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.2e+13,'cm^3/(mol*s)'), n=0, Ea=(1240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.2e+13,'cm^3/(mol*s)'), n=0, Ea=(1240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHF + O <=> CH2CO + HF""", ) @@ -1494,7 +1494,7 @@ index = 183, label = "CH2CHF + O <=> CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(1240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.05e+13,'cm^3/(mol*s)'), n=0, Ea=(1240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHF + O <=> CH2F + HCO""", ) @@ -1502,7 +1502,7 @@ index = 184, label = "CH2CF2 + O <=> HCO + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CF2 + O <=> HCO + CHF2""", ) @@ -1510,7 +1510,7 @@ index = 185, label = "CH2CHF + F <=> CH2CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHF + F <=> CH2CF2 + H""", ) @@ -1518,7 +1518,7 @@ index = 186, label = "CH2CHF + F <=> CHFCHF(Z) + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHF + F <=> CHFCHF(Z) + H""", ) @@ -1526,7 +1526,7 @@ index = 187, label = "CH2CF2 + F <=> CHFCF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CF2 + F <=> CHFCF2 + H""", ) @@ -1534,7 +1534,7 @@ index = 188, label = "CHFCHF(Z) + F <=> CHFCF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCHF(Z) + F <=> CHFCF2 + H""", ) @@ -1542,7 +1542,7 @@ index = 189, label = "CH2F-CF3 <=> CHFCF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'s^-1'), n=0, Ea=(62690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'s^-1'), n=0, Ea=(62690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 <=> CHFCF2 + HF""", ) @@ -1550,7 +1550,7 @@ index = 190, label = "CH2F-CF3 + H <=> CF3-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(22000,'cm^3/(mol*s)'), n=2.87, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(22000,'cm^3/(mol*s)'), n=2.87, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + H <=> CF3-CHF + H2""", ) @@ -1558,7 +1558,7 @@ index = 191, label = "CH2F-CF3 + O <=> CF3-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(140,'cm^3/(mol*s)'), n=3.45, Ea=(6500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(140,'cm^3/(mol*s)'), n=3.45, Ea=(6500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + O <=> CF3-CHF + OH""", ) @@ -1566,7 +1566,7 @@ index = 192, label = "CH2F-CF3 + OH <=> CF3-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5200,'cm^3/(mol*s)'), n=2.66, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5200,'cm^3/(mol*s)'), n=2.66, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + OH <=> CF3-CHF + H2O""", ) @@ -1575,7 +1575,7 @@ label = "CH2F-CF3 + CFO => CF3-CHF + CHFO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CFO => CF3-CHF + CHFO""", ) @@ -1583,7 +1583,7 @@ index = 194, label = "CH2F-CF3 + F <=> CF3-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + F <=> CF3-CHF + HF""", ) @@ -1591,7 +1591,7 @@ index = 195, label = "CH2F-CF3 + CF3 <=> CF3-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CF3 <=> CF3-CHF + CHF3""", ) @@ -1599,7 +1599,7 @@ index = 196, label = "CH2F-CF3 + CH3-CF2 <=> CF3-CHF + CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CH3-CF2 <=> CF3-CHF + CH3-CHF2""", ) @@ -1607,7 +1607,7 @@ index = 197, label = "CH2F-CF3 + CHF2-CH2 <=> CF3-CHF + CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CHF2-CH2 <=> CF3-CHF + CH3-CHF2""", ) @@ -1615,7 +1615,7 @@ index = 198, label = "CH2F + CF3 <=> CH2F-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.24e+12,'cm^3/(mol*s)'), n=0, Ea=(-4217,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.24e+12,'cm^3/(mol*s)'), n=0, Ea=(-4217,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CF3 <=> CH2F-CF3""", ) @@ -1623,7 +1623,7 @@ index = 199, label = "CHF2 + CF3 <=> CF2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CF2CF2 + HF""", ) @@ -1631,7 +1631,7 @@ index = 200, label = "CF3-CHF <=> CHFCF2 + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+19,'cm^3/(mol*s)'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCF': 2.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+19,'cm^3/(mol*s)'), n=0, Ea=(70000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCF': 2.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF <=> CHFCF2 + F""", ) @@ -1639,7 +1639,7 @@ index = 201, label = "CF3-CHF + H <=> CHFCF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CHFCF2 + HF""", ) @@ -1647,7 +1647,7 @@ index = 202, label = "CF3-CHF + H <=> CF3 + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", ) @@ -1655,7 +1655,7 @@ index = 203, label = "CF3-CHF + O <=> CF3 + CHFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + O <=> CF3 + CHFO""", ) @@ -1663,7 +1663,7 @@ index = 204, label = "CF3-CHF + F <=> CF2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + F <=> CF2CF2 + HF""", ) @@ -1671,7 +1671,7 @@ index = 205, label = "CF3-CHF + HO2 <=> CH2F-CF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + HO2 <=> CH2F-CF3 + O2""", ) @@ -1679,7 +1679,7 @@ index = 206, label = "CHFCF2 <=> C2F2 + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+15,'cm^3/(mol*s)'), n=1, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+15,'cm^3/(mol*s)'), n=1, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCF2 <=> C2F2 + HF""", ) @@ -1687,7 +1687,7 @@ index = 207, label = "CHFCF2 + O <=> CHF2 + CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCF2 + O <=> CHF2 + CFO""", ) @@ -1695,7 +1695,7 @@ index = 208, label = "CHFCF2 + O <=> CHF + CF2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(800000,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(800000,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCF2 + O <=> CHF + CF2O""", ) @@ -1703,7 +1703,7 @@ index = 209, label = "CHFCF2 + O <=> CF2 + CHFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(800000,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(800000,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCF2 + O <=> CF2 + CHFO""", ) @@ -1711,7 +1711,7 @@ index = 210, label = "CHFCF2 + F <=> CF2CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.25e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCF2 + F <=> CF2CF2 + H""", ) @@ -1719,7 +1719,7 @@ index = 211, label = "CHF + CF2 <=> C2F2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", ) @@ -1727,7 +1727,7 @@ index = 212, label = "CF2CF2 <=> CF2 + CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(68070,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(68070,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CF2 <=> CF2 + CF2""", ) @@ -1735,7 +1735,7 @@ index = 213, label = "CF2CF2 + H <=> CHF2-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CF2 + H <=> CHF2-CF2""", ) @@ -1743,7 +1743,7 @@ index = 214, label = "CF2CF2 + O <=> CF2 + CF2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.01e+08,'cm^3/(mol*s)'), n=1.48, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.01e+08,'cm^3/(mol*s)'), n=1.48, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CF2 + O <=> CF2 + CF2O""", ) @@ -1751,7 +1751,7 @@ index = 215, label = "C2F2 + O <=> CFCO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F2 + O <=> CFCO + F""", ) @@ -1759,7 +1759,7 @@ index = 216, label = "CFCO + H <=> CHF + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCO + H <=> CHF + CO""", ) @@ -1767,7 +1767,7 @@ index = 217, label = "CFCO + O <=> CFO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCO + O <=> CFO + CO""", ) @@ -1775,7 +1775,7 @@ index = 218, label = "CFCO + F <=> CF2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCO + F <=> CF2 + CO""", ) @@ -1783,7 +1783,7 @@ index = 219, label = "CF3 <=> CF2 + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 <=> CF2 + F""", ) @@ -1791,7 +1791,7 @@ index = 220, label = "CF3 + O2 <=> CF3O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + O2 <=> CF3O + O""", ) @@ -1799,7 +1799,7 @@ index = 221, label = "CF3 + H <=> CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + H <=> CF2 + HF""", ) @@ -1807,7 +1807,7 @@ index = 222, label = "CF3 + O <=> CF2O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + O <=> CF2O + F""", ) @@ -1815,7 +1815,7 @@ index = 223, label = "CF3 + OH <=> CF2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + OH <=> CF2O + HF""", ) @@ -1823,7 +1823,7 @@ index = 224, label = "CF3 + HO2 <=> CHF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CHF3 + O2""", ) @@ -1831,7 +1831,7 @@ index = 225, label = "CF3 + HO2 <=> CF3O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", ) @@ -1839,7 +1839,7 @@ index = 226, label = "CHF3 <=> CF2 + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.25e+15,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.14e+15,'cm^3/(mol*s)'), n=0, Ea=(53500,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.25e+15,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.14e+15,'cm^3/(mol*s)'), n=0, Ea=(53500,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 <=> CF2 + HF""", ) @@ -1847,7 +1847,7 @@ index = 227, label = "CHF3 + H <=> CF3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(17316,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(17316,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + H <=> CF3 + H2""", ) @@ -1855,7 +1855,7 @@ index = 228, label = "CHF3 + O <=> CF3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.19e+14,'cm^3/(mol*s)'), n=0, Ea=(17146,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.19e+14,'cm^3/(mol*s)'), n=0, Ea=(17146,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + O <=> CF3 + OH""", ) @@ -1863,7 +1863,7 @@ index = 229, label = "CHF3 + OH <=> CF3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.64e+13,'cm^3/(mol*s)'), n=0, Ea=(8640,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.64e+13,'cm^3/(mol*s)'), n=0, Ea=(8640,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + OH <=> CF3 + H2O""", ) @@ -1871,7 +1871,7 @@ index = 230, label = "CHF3 + F <=> CF3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.17e+14,'cm^3/(mol*s)'), n=0, Ea=(6903,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.17e+14,'cm^3/(mol*s)'), n=0, Ea=(6903,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + F <=> CF3 + HF""", ) @@ -1879,7 +1879,7 @@ index = 231, label = "CF3O <=> CF2O + F", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O <=> CF2O + F""", ) @@ -1887,7 +1887,7 @@ index = 232, label = "CF3O + CO <=> CO2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", ) @@ -1896,7 +1896,7 @@ label = "CF3O + H2O => CF2O + HF + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5.13e+07,'cm^3/(mol*s)'), n=1.4, Ea=(6220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.13e+07,'cm^3/(mol*s)'), n=1.4, Ea=(6220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + H2O => CF2O + HF + OH""", ) @@ -1905,7 +1905,7 @@ label = "CHF2-CF3 <=> CF2CF2 + HF", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.5e+14,'s^-1'), n=0, Ea=(85040,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+14,'s^-1'), n=0, Ea=(92970,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.5e+14,'s^-1'), n=0, Ea=(85040,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.1e+14,'s^-1'), n=0, Ea=(92970,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 <=> CF2CF2 + HF""", ) @@ -1913,7 +1913,7 @@ index = 235, label = "CHF2-CF3 <=> CHF2 + CF3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.53e+17,'s^-1'), n=0, Ea=(97470,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.22e+18,'cm^3/(mol*s)'), n=0, Ea=(53538,'cal/mol'), T0=(1,'K')), alpha=0.04, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.53e+17,'s^-1'), n=0, Ea=(97470,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.22e+18,'cm^3/(mol*s)'), n=0, Ea=(53538,'cal/mol'), T0=(1,'K')), alpha=0.04, T3=(1e-30,'K'), T1=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC(F)F': 2.0, 'F': 2.0, 'FC(F)F': 2.0, 'FCC(F)(F)F': 2.0, 'FCF': 2.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CHF2-CF3 <=> CHF2 + CF3""", ) @@ -1921,7 +1921,7 @@ index = 236, label = "CHF2-CF3 + H <=> CF3-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + H <=> CF3-CF2 + H2""", ) @@ -1929,7 +1929,7 @@ index = 237, label = "CHF2-CF3 + O <=> CF3-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(12700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(12700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + O <=> CF3-CF2 + OH""", ) @@ -1937,7 +1937,7 @@ index = 238, label = "CHF2-CF3 + OH <=> CF3-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + OH <=> CF3-CF2 + H2O""", ) @@ -1945,7 +1945,7 @@ index = 239, label = "CHF2-CF3 + F <=> CF3-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7110,'cm^3/(mol*s)'), n=2.72, Ea=(-910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7110,'cm^3/(mol*s)'), n=2.72, Ea=(-910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + F <=> CF3-CF2 + HF""", ) @@ -1954,7 +1954,7 @@ label = "CF3-CF2 + O2 => CF3 + CF2O + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2O + O""", ) @@ -1962,7 +1962,7 @@ index = 241, label = "CF3-CF2 + O <=> CF2O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + O <=> CF2O + CF3""", ) @@ -1970,7 +1970,7 @@ index = 242, label = "CF3-CF2 + F <=> CF3 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", ) @@ -1979,7 +1979,7 @@ label = "CF3-CF2 + HO2 => CF2O + CF3 + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 => CF2O + CF3 + OH""", ) @@ -1987,7 +1987,7 @@ index = 244, label = "CF3 + CF3 <=> CF3-CF3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", ) diff --git a/input/kinetics/libraries/NIST_Fluorine/full/dictionary.txt b/input/kinetics/libraries/NIST_Fluorine/full/dictionary.txt index 327eb7a069..70da40aeb1 100644 --- a/input/kinetics/libraries/NIST_Fluorine/full/dictionary.txt +++ b/input/kinetics/libraries/NIST_Fluorine/full/dictionary.txt @@ -1,83 +1,45 @@ -CF3CCH2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -5 C u0 p0 c0 {6,D} {7,S} {8,S} -6 C u1 p0 c0 {4,S} {5,D} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} - -CH2(S) -1 C u0 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +O +multiplicity 3 +1 O u2 p2 c0 -CH3OH -1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} -CF3O +H multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 O u1 p2 c0 {5,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +1 H u1 p0 c0 -CH3-CHF2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} -CF3CCH -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 C u0 p0 c0 {4,S} {6,T} -6 C u0 p0 c0 {5,T} {7,S} -7 H u0 p0 c0 {6,S} +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} -O2 -multiplicity 3 -1 O u1 p2 c0 {2,S} +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} 2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} -CF2CF2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {6,D} -6 C u0 p0 c0 {3,S} {4,S} {5,D} - -HCCOH -1 O u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {4,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {1,S} +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} -CF3-CHF +CH multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u1 p0 c0 {4,S} {5,S} {7,S} -7 H u0 p0 c0 {6,S} +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} CH2 multiplicity 3 @@ -85,6 +47,17 @@ multiplicity 3 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} +HCO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CH2(S) +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + CH3 multiplicity 2 1 C u1 p0 c0 {2,S} {3,S} {4,S} @@ -92,6 +65,12 @@ multiplicity 2 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +CH2O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + CH4 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 H u0 p0 c0 {1,S} @@ -99,19 +78,34 @@ CH4 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -CHF3 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 H u0 p0 c0 {4,S} +CO2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} -CHF2 +CH2OH multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH3O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH3OH +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} C2H multiplicity 2 @@ -119,81 +113,106 @@ multiplicity 2 2 C u1 p0 c0 {1,T} 3 H u0 p0 c0 {1,S} -CHFO -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} - -CHF -1 F u0 p3 c0 {2,S} -2 C u0 p1 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} -H +HCCO multiplicity 2 -1 H u1 p0 c0 - -CF2CO -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 O u0 p2 c0 {5,D} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {3,D} {4,D} - -C2F2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {2,S} {3,T} +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} -CF2CH +C2H3 multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u1 p0 c0 {3,D} {5,S} -5 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} -CF2CF -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u1 p0 c0 {3,S} {4,D} +CH2CO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} -CF3-CH2 -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -OH +C2H5 multiplicity 2 -1 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} -C3H6 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} -C3H7 +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +AR +1 Ar u0 p4 c0 + +C +1 C u0 p2 c0 + +HCCOH +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +CH2CHO multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH3CHO +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C3H8 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u1 p0 c0 {1,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} @@ -201,11 +220,13 @@ multiplicity 2 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} -C3H8 +C3H7 +multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} @@ -213,301 +234,286 @@ C3H8 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -CH2F +F multiplicity 2 +1 F u1 p3 c0 + +HF 1 F u0 p3 c0 {2,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} + +CH3F +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} -CH2O -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} +CHF +1 F u0 p3 c0 {2,S} +2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -CH2OH +CH2F multiplicity 2 -1 O u0 p2 c0 {2,S} {5,S} +1 F u0 p3 c0 {2,S} 2 C u1 p0 c0 {1,S} {3,S} {4,S} 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} -CHF2-CHF2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} -6 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {6,S} +CH2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} -HF -1 F u0 p3 c0 {2,S} -2 H u0 p0 c0 {1,S} +CF2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p1 c0 {1,S} {2,S} -CFCCF3 +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} + +CHF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CF4 1 F u0 p3 c0 {5,S} 2 F u0 p3 c0 {5,S} 3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {7,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {5,S} {7,T} -7 C u0 p0 c0 {4,S} {6,T} +4 F u0 p3 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} -H2O2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} -C2HF +CHFCO 1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,T} {4,S} -3 C u0 p0 c0 {1,S} {2,T} -4 H u0 p0 c0 {2,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} -CFCHCF3 -multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {7,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {5,S} {7,D} {8,S} -7 C u1 p0 c0 {4,S} {6,D} -8 H u0 p0 c0 {6,S} +CF2CO +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,D} {4,D} -CH2F-CHF2 +CHFO +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CF2O 1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} + +CF3O +multiplicity 2 +1 F u0 p3 c0 {5,S} 2 F u0 p3 c0 {5,S} 3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} +4 O u1 p2 c0 {5,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} -HCCO +CH2CF multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u1 p0 c0 {3,D} {4,S} -3 C u0 p0 c0 {1,D} {2,D} +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} -CF3CO +F2 +1 F u0 p3 c0 {2,S} +2 F u0 p3 c0 {1,S} + +CFO multiplicity 2 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 O u0 p2 c0 {6,D} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u1 p0 c0 {4,D} {5,S} +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u1 p0 c0 {1,S} {2,D} -C -1 C u0 p2 c0 +CF +multiplicity 2 +1 F u0 p3 c0 {2,S} +2 C u1 p1 c0 {1,S} -CH2F2 +C2HF 1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} - -O -multiplicity 3 -1 O u2 p2 c0 +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} -CH3F -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} +CH2CHF +1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} -CH2CFCF3 -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {4,S} {5,S} {7,D} -7 C u0 p0 c0 {6,D} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} - -CF2O -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 O u0 p2 c0 {4,D} -4 C u0 p0 c0 {1,S} {2,S} {3,D} - -C2H6 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -CH3CHO -1 O u0 p2 c0 {3,D} +CH3-CH2F +1 F u0 p3 c0 {3,S} 2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} -C2H4 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +CH3-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} -C2H3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} +CH3-CF3 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} -HCO -multiplicity 2 -1 O u0 p2 c0 {2,D} -2 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} +CH2CF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2F-CH2F +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CH2F-CHF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} -H2 -1 H u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} +CHFCHF[Z] +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} -CF3-CF2 -multiplicity 2 -1 F u0 p3 c0 {6,S} +CH2F-CF3 +1 F u0 p3 c0 {5,S} 2 F u0 p3 c0 {6,S} 3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {7,S} -5 F u0 p3 c0 {7,S} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u1 p0 c0 {4,S} {5,S} {6,S} - -CHFCH[Z] -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u1 p0 c0 {2,D} {5,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} -CFCO -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {4,D} -3 C u1 p0 c0 {1,S} {4,D} -4 C u0 p0 c0 {2,D} {3,D} +CHFCF2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {4,S} -CHFCHCF3 +CHF2-CHF2 1 F u0 p3 c0 {5,S} 2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {7,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {5,S} {7,D} {8,S} -7 C u0 p0 c0 {4,S} {6,D} {9,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {7,S} -CF3COF +CHF2-CF3 1 F u0 p3 c0 {6,S} 2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} 4 F u0 p3 c0 {7,S} -5 O u0 p2 c0 {7,D} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u0 p0 c0 {4,S} {5,D} {6,S} - -CHFCF[Z] -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u1 p0 c0 {2,S} {3,D} -5 H u0 p0 c0 {3,S} - -CF3COCH3 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 O u0 p2 c0 {7,D} -5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 C u0 p0 c0 {4,D} {5,S} {6,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} -C2H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +CF2CF2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} -CH3O +CH2F-CH2 multiplicity 2 -1 O u1 p2 c0 {2,S} +1 F u0 p3 c0 {2,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} -CH3-CH2F +CH3-CHF +multiplicity 2 1 F u0 p3 c0 {3,S} 2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -CH2F-CH2F +CH2F-CHF +multiplicity 2 1 F u0 p3 c0 {3,S} 2 F u0 p3 c0 {4,S} 3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +4 C u1 p0 c0 {2,S} {3,S} {7,S} 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} - -CH2CFO -multiplicity 2 -1 F u0 p3 c0 {4,S} -2 O u0 p2 c0 {4,D} -3 C u1 p0 c0 {4,S} {5,S} {6,S} -4 C u0 p0 c0 {1,S} {2,D} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} - -C2H2 -1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} CHF2-CH2 multiplicity 2 @@ -519,16 +525,6 @@ multiplicity 2 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} -CH3-CF3 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} - CH3-CF2 multiplicity 2 1 F u0 p3 c0 {4,S} @@ -539,35 +535,6 @@ multiplicity 2 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -CH3-CHF -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} - -CH2F-CH2 -multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u1 p0 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CF3CHO -1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {5,S} -3 F u0 p3 c0 {5,S} -4 O u0 p2 c0 {6,D} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} -6 C u0 p0 c0 {4,D} {5,S} {7,S} -7 H u0 p0 c0 {6,S} - CHF2-CHF multiplicity 2 1 F u0 p3 c0 {4,S} @@ -578,54 +545,35 @@ multiplicity 2 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {5,S} -CO -1 O u0 p1 c+1 {2,T} -2 C u0 p1 c-1 {1,T} - -F -multiplicity 2 -1 F u1 p3 c0 - -CH2F-CHF -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u1 p0 c0 {2,S} {3,S} {7,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} - -CF +CH2F-CF2 multiplicity 2 -1 F u0 p3 c0 {2,S} -2 C u1 p1 c0 {1,S} - -CHFCF2 1 F u0 p3 c0 {4,S} 2 F u0 p3 c0 {5,S} 3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {5,D} {6,S} -5 C u0 p0 c0 {2,S} {3,S} {4,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u1 p0 c0 {2,S} {3,S} {4,S} 6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} -CH2CF2 +CF3-CH2 +multiplicity 2 1 F u0 p3 c0 {4,S} 2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {4,D} {5,S} {6,S} -4 C u0 p0 c0 {1,S} {2,S} {3,D} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} -CHF2-CF3 -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {7,S} -4 F u0 p3 c0 {7,S} -5 F u0 p3 c0 {7,S} -6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -8 H u0 p0 c0 {6,S} +CF3-CHF +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} CHF2-CF2 multiplicity 2 @@ -637,18 +585,26 @@ multiplicity 2 6 C u1 p0 c0 {3,S} {4,S} {5,S} 7 H u0 p0 c0 {5,S} -N2 -1 N u0 p1 c0 {2,T} -2 N u0 p1 c0 {1,T} - -F2 -1 F u0 p3 c0 {2,S} -2 F u0 p3 c0 {1,S} +CF3-CF2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} -CO2 -1 O u0 p2 c0 {3,D} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,D} {2,D} +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} CF3-CF3 1 F u0 p3 c0 {7,S} @@ -660,60 +616,129 @@ CF3-CF3 7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} 8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -H2O -1 O u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +C2F2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} -CH3CO +CHFCH[Z] multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,D} {2,S} +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} 4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} -CH +CF2CH multiplicity 2 -1 C u1 p1 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u1 p0 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} -CF4 +CHFCF[Z] +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} + +CF2CF +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {5,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u1 p0 c0 {3,S} {4,D} + +CFCO +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +CF3CO +multiplicity 2 1 F u0 p3 c0 {5,S} 2 F u0 p3 c0 {5,S} 3 F u0 p3 c0 {5,S} -4 F u0 p3 c0 {5,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u1 p0 c0 {4,D} {5,S} -CF2 -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {3,S} -3 C u0 p1 c0 {1,S} {2,S} +CF3CHO +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,D} {5,S} {7,S} +7 H u0 p0 c0 {6,S} -CF3 +CF3COF +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {5,D} {6,S} + +CF3CHCH2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} + +CF3COCH3 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,D} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CF3CCH2 multiplicity 2 1 F u0 p3 c0 {4,S} 2 F u0 p3 c0 {4,S} 3 F u0 p3 c0 {4,S} -4 C u1 p0 c0 {1,S} {2,S} {3,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} -CH2CHO +CH3CO multiplicity 2 1 O u0 p2 c0 {3,D} -2 C u1 p0 c0 {3,S} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} -CH2CHF -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,S} {2,D} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +CF3CCH +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 F u0 p3 c0 {4,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {7,S} +7 H u0 p0 c0 {6,S} CH3CCH2 multiplicity 2 @@ -737,49 +762,56 @@ multiplicity 2 7 C u1 p0 c0 {5,S} {6,D} 8 H u0 p0 c0 {6,S} -CHFCO -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {4,D} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u0 p0 c0 {2,D} {3,D} -5 H u0 p0 c0 {3,S} - -CH2F-CF3 +CHFCHCF3 1 F u0 p3 c0 {5,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {6,S} -5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {8,S} +7 C u0 p0 c0 {4,S} {6,D} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} -CH2F-CF2 +CFCHCF3 multiplicity 2 -1 F u0 p3 c0 {4,S} +1 F u0 p3 c0 {5,S} 2 F u0 p3 c0 {5,S} 3 F u0 p3 c0 {5,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u1 p0 c0 {2,S} {3,S} {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {8,S} +7 C u1 p0 c0 {4,S} {6,D} +8 H u0 p0 c0 {6,S} -CH2CF -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +CFCCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {4,S} {6,T} -HO2 +CH2CFO multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} -AR -1 Ar u0 p4 c0 +CH2CFCF3 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {4,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} CH-CFCF3 multiplicity 2 @@ -792,35 +824,3 @@ multiplicity 2 7 C u1 p0 c0 {6,D} {8,S} 8 H u0 p0 c0 {7,S} -CFO -multiplicity 2 -1 F u0 p3 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 C u1 p0 c0 {1,S} {2,D} - -CHFCHF[Z] -1 F u0 p3 c0 {3,S} -2 F u0 p3 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u0 p0 c0 {2,S} {3,D} {6,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} - -CF3CHCH2 -1 F u0 p3 c0 {4,S} -2 F u0 p3 c0 {4,S} -3 F u0 p3 c0 {4,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} -5 C u0 p0 c0 {4,S} {6,D} {7,S} -6 C u0 p0 c0 {5,D} {8,S} {9,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {6,S} - -CH2CO -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - diff --git a/input/kinetics/libraries/NIST_Fluorine/full/reactions.py b/input/kinetics/libraries/NIST_Fluorine/full/reactions.py index 7cbce55e73..1e87bfbb3f 100644 --- a/input/kinetics/libraries/NIST_Fluorine/full/reactions.py +++ b/input/kinetics/libraries/NIST_Fluorine/full/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Fluorine" -shortDesc = u"NIST HFC mech" -longDesc = u""" +shortDesc = "NIST HFC mech" +longDesc = """ Valeri I. Babushok, Michael J. Hegetschweiler, Gregory T. Linteris, Donald R. Burgess, Jr., Jeffrey A. Manion, Robert R. Burrell, Michael J. Hegetschweiler Obtained via email from Gregory T. Linteris (NIST) at the 11th U. S. National Combustion Meeting Model for C1-C2 Hydrofluorocarbon (HFC) combustion of refrigerants @@ -13,688 +13,688 @@ index = 0, label = "O + O <=> O2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.6, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 15.4, 'CF': 6.0, '[H][H]': 2.4, 'FCF': 6.0, '[C-]#[O+]': 1.75, '[Ar]': 0.83}), - shortDesc = u"""The chemkin file reaction is O + O <=> O2""", + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 15.4, 'O=C(F)F': 5.0, 'O=C=O': 3.6, '[Ar]': 0.83, '[C-]#[O+]': 1.75, '[H][H]': 2.4}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + O <=> O2""", ) entry( index = 1, label = "O + H <=> OH", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is O + H <=> OH""", + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + H <=> OH""", ) entry( index = 2, label = "O + H2 <=> H + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(38700,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + H2 <=> H + OH""", + kinetics = Arrhenius(A=(38700,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + H2 <=> H + OH""", ) entry( index = 3, label = "O + HO2 <=> OH + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + HO2 <=> OH + O2""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + HO2 <=> OH + O2""", ) entry( index = 4, label = "O + H2O2 <=> OH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(4000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + H2O2 <=> OH + HO2""", + kinetics = Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + H2O2 <=> OH + HO2""", ) entry( index = 5, label = "O + CH <=> H + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH <=> H + CO""", + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH <=> H + CO""", ) entry( index = 6, label = "O + CH2 <=> H + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH2 <=> H + HCO""", + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH2 <=> H + HCO""", ) entry( index = 7, label = "O + CH2(S) <=> H2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH2(S) <=> H2 + CO""", + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH2(S) <=> H2 + CO""", ) entry( index = 8, label = "O + CH2(S) <=> H + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH2(S) <=> H + HCO""", + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH2(S) <=> H + HCO""", ) entry( index = 9, label = "O + CH3 <=> H + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.06e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH3 <=> H + CH2O""", + kinetics = Arrhenius(A=(5.06e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH3 <=> H + CH2O""", ) entry( index = 10, label = "O + CH4 <=> OH + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH4 <=> OH + CH3""", + kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH4 <=> OH + CH3""", ) entry( index = 11, label = "O + CO <=> CO2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(2385,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.02e+14,'cm^6/(mol^2*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.5, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, '[O][O]': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.5}), - shortDesc = u"""The chemkin file reaction is O + CO <=> CO2""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(2385,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.02e+14,'cm^6/(mol^2*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 3.5, '[Ar]': 0.5, '[C-]#[O+]': 1.5, '[H][H]': 2.0, '[O][O]': 6.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CO <=> CO2""", ) entry( index = 12, label = "O + HCO <=> OH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + HCO <=> OH + CO""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + HCO <=> OH + CO""", ) entry( index = 13, label = "O + HCO <=> H + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + HCO <=> H + CO2""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + HCO <=> H + CO2""", ) entry( index = 14, label = "O + CH2O <=> OH + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH2O <=> OH + HCO""", + kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH2O <=> OH + HCO""", ) entry( index = 15, label = "O + CH2OH <=> OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH2OH <=> OH + CH2O""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH2OH <=> OH + CH2O""", ) entry( index = 16, label = "O + CH3O <=> OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH3O <=> OH + CH2O""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH3O <=> OH + CH2O""", ) entry( index = 17, label = "O + CH3OH <=> OH + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH3OH <=> OH + CH2OH""", + kinetics = Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH3OH <=> OH + CH2OH""", ) entry( index = 18, label = "O + CH3OH <=> OH + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.5, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH3OH <=> OH + CH3O""", + kinetics = Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.5, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH3OH <=> OH + CH3O""", ) entry( index = 19, label = "O + C2H <=> CH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H <=> CH + CO""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + C2H <=> CH + CO""", ) entry( index = 20, label = "O + C2H2 <=> H + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.35e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H2 <=> H + HCCO""", + kinetics = Arrhenius(A=(1.35e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + C2H2 <=> H + HCCO""", ) entry( index = 21, label = "O + C2H2 <=> OH + C2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(28950,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H2 <=> OH + C2H""", + kinetics = Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(28950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + C2H2 <=> OH + C2H""", ) entry( index = 22, label = "O + C2H2 <=> CO + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.94e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H2 <=> CO + CH2""", + kinetics = Arrhenius(A=(6.94e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + C2H2 <=> CO + CH2""", ) entry( index = 23, label = "O + C2H3 <=> H + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H3 <=> H + CH2CO""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + C2H3 <=> H + CH2CO""", ) entry( index = 24, label = "O + C2H4 <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H4 <=> CH3 + HCO""", + kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + C2H4 <=> CH3 + HCO""", ) entry( index = 25, label = "O + C2H5 <=> CH3 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.24e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H5 <=> CH3 + CH2O""", + kinetics = Arrhenius(A=(2.24e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + C2H5 <=> CH3 + CH2O""", ) entry( index = 26, label = "O + C2H6 <=> OH + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.98e+07,'cm^3/(mol*s)'), n=1.92, Ea=(5690,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H6 <=> OH + C2H5""", + kinetics = Arrhenius(A=(8.98e+07,'cm^3/(mol*s)'), n=1.92, Ea=(5690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + C2H6 <=> OH + C2H5""", ) entry( index = 27, label = "O + HCCO <=> H + CO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + HCCO <=> H + CO + CO""", + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + HCCO <=> H + CO + CO""", ) entry( index = 28, label = "O + CH2CO <=> OH + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH2CO <=> OH + HCCO""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH2CO <=> OH + HCCO""", ) entry( index = 29, label = "O + CH2CO <=> CH2 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH2CO <=> CH2 + CO2""", + kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH2CO <=> CH2 + CO2""", ) entry( index = 30, label = "O2 + CO <=> O + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(47800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O2 + CO <=> O + CO2""", + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(47800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O2 + CO <=> O + CO2""", ) entry( index = 31, label = "O2 + CH2O <=> HO2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O2 + CH2O <=> HO2 + HCO""", + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O2 + CH2O <=> HO2 + HCO""", ) entry( index = 32, label = "H + O2 <=> HO2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.8e+18,'cm^6/(mol^2*s)'), n=-0.86, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'N#N': 0.0, 'O=C=O': 1.5, 'F': 2.0, 'CC': 1.5, 'CF': 6.0, 'O': 0.0, '[O][O]': 0.0, 'FCF': 6.0, '[C-]#[O+]': 0.75, '[Ar]': 0.0}), - shortDesc = u"""The chemkin file reaction is H + O2 <=> HO2""", + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.8e+18,'cm^6/(mol^2*s)'), n=-0.86, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'CC': 1.5, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'N#N': 0.0, 'O': 0.0, 'O=C(F)F': 5.0, 'O=C=O': 1.5, '[Ar]': 0.0, '[C-]#[O+]': 0.75, '[O][O]': 0.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + O2 <=> HO2""", ) entry( index = 33, label = "H + O2 + O2 <=> HO2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.08e+19,'cm^6/(mol^2*s)'), n=-1.24, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + O2 + O2 <=> HO2 + O2""", + kinetics = Arrhenius(A=(2.08e+19,'cm^6/(mol^2*s)'), n=-1.24, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + O2 + O2 <=> HO2 + O2""", ) entry( index = 34, label = "H + O2 + H2O <=> HO2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.126e+19,'cm^6/(mol^2*s)'), n=-0.76, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + O2 + H2O <=> HO2 + H2O""", + kinetics = Arrhenius(A=(1.126e+19,'cm^6/(mol^2*s)'), n=-0.76, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + O2 + H2O <=> HO2 + H2O""", ) entry( index = 35, label = "H + O2 + N2 <=> HO2 + N2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+19,'cm^6/(mol^2*s)'), n=-1.24, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + O2 + N2 <=> HO2 + N2""", + kinetics = Arrhenius(A=(2.6e+19,'cm^6/(mol^2*s)'), n=-1.24, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + O2 + N2 <=> HO2 + N2""", ) entry( index = 36, label = "H + O2 + AR <=> HO2 + AR", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+17,'cm^6/(mol^2*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + O2 + AR <=> HO2 + AR""", + kinetics = Arrhenius(A=(7e+17,'cm^6/(mol^2*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + O2 + AR <=> HO2 + AR""", ) entry( index = 37, label = "H + O2 <=> O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+16,'cm^3/(mol*s)'), n=-0.6707, Ea=(17041,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + O2 <=> O + OH""", + kinetics = Arrhenius(A=(2.65e+16,'cm^3/(mol*s)'), n=-0.6707, Ea=(17041,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + O2 <=> O + OH""", ) entry( index = 38, label = "H + H <=> H2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 0.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 0.0, 'CF': 6.0, '[H][H]': 0.0, 'FCF': 6.0, '[Ar]': 0.63}), - shortDesc = u"""The chemkin file reaction is H + H <=> H2""", + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 0.0, 'O=C(F)F': 5.0, 'O=C=O': 0.0, '[Ar]': 0.63, '[H][H]': 0.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + H <=> H2""", ) entry( index = 39, label = "H + H + H2 <=> H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + H + H2 <=> H2 + H2""", + kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + H + H2 <=> H2 + H2""", ) entry( index = 40, label = "H + H + H2O <=> H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + H + H2O <=> H2 + H2O""", + kinetics = Arrhenius(A=(6e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + H + H2O <=> H2 + H2O""", ) entry( index = 41, label = "H + H + CO2 <=> H2 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", + kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", ) entry( index = 42, label = "H + OH <=> H2O", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.2e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'CC': 3.0, 'C': 2.0, '[H][H]': 0.73, 'O': 3.65, '[Ar]': 0.38}), - shortDesc = u"""The chemkin file reaction is H + OH <=> H2O""", + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.2e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 3.65, '[Ar]': 0.38, '[H][H]': 0.73}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + OH <=> H2O""", ) entry( index = 43, label = "H + HO2 <=> O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + HO2 <=> O + H2O""", + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + HO2 <=> O + H2O""", ) entry( index = 44, label = "H + HO2 <=> O2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.48e+13,'cm^3/(mol*s)'), n=0, Ea=(1068,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + HO2 <=> O2 + H2""", + kinetics = Arrhenius(A=(4.48e+13,'cm^3/(mol*s)'), n=0, Ea=(1068,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + HO2 <=> O2 + H2""", ) entry( index = 45, label = "H + HO2 <=> OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(635,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + HO2 <=> OH + OH""", + kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(635,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + HO2 <=> OH + OH""", ) entry( index = 46, label = "H + H2O2 <=> HO2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+07,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + H2O2 <=> HO2 + H2""", + kinetics = Arrhenius(A=(1.21e+07,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + H2O2 <=> HO2 + H2""", ) entry( index = 47, label = "H + H2O2 <=> OH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + H2O2 <=> OH + H2O""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + H2O2 <=> OH + H2O""", ) entry( index = 48, label = "H + CH <=> C + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.65e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH <=> C + H2""", + kinetics = Arrhenius(A=(1.65e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH <=> C + H2""", ) entry( index = 49, label = "H + CH2 <=> CH3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.04e+26,'cm^6/(mol^2*s)'), n=-2.76, Ea=(1600,'cal/mol'), T0=(1,'K')), alpha=0.562, T3=(91,'K'), T1=(5836,'K'), T2=(8552,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + CH2 <=> CH3""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.04e+26,'cm^6/(mol^2*s)'), n=-2.76, Ea=(1600,'cal/mol'), T0=(1,'K')), alpha=0.562, T3=(91,'K'), T1=(5836,'K'), T2=(8552,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + CH2 <=> CH3""", ) entry( index = 50, label = "H + CH2(S) <=> CH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH2(S) <=> CH + H2""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH2(S) <=> CH + H2""", ) entry( index = 51, label = "H + CH3 <=> CH4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.39e+16,'cm^3/(mol*s)'), n=-0.534, Ea=(536,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.62e+33,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 3.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + CH3 <=> CH4""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.39e+16,'cm^3/(mol*s)'), n=-0.534, Ea=(536,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.62e+33,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + CH3 <=> CH4""", ) entry( index = 52, label = "H + CH4 <=> CH3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH4 <=> CH3 + H2""", + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH4 <=> CH3 + H2""", ) entry( index = 53, label = "H + HCO <=> CH2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.47e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + HCO <=> CH2O""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.47e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + HCO <=> CH2O""", ) entry( index = 54, label = "H + HCO <=> H2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + HCO <=> H2 + CO""", + kinetics = Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + HCO <=> H2 + CO""", ) entry( index = 55, label = "H + CH2O <=> CH2OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is H + CH2O <=> CH2OH""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + CH2O <=> CH2OH""", ) entry( index = 56, label = "H + CH2O <=> CH3O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is H + CH2O <=> CH3O""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + CH2O <=> CH3O""", ) entry( index = 57, label = "H + CH2O <=> HCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.74e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2742,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH2O <=> HCO + H2""", + kinetics = Arrhenius(A=(5.74e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2742,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH2O <=> HCO + H2""", ) entry( index = 58, label = "H + CH2OH <=> CH3OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.055e+12,'cm^3/(mol*s)'), n=0.5, Ea=(86,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.36e+31,'cm^6/(mol^2*s)'), n=-4.65, Ea=(5080,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(100,'K'), T1=(90000,'K'), T2=(10000,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is H + CH2OH <=> CH3OH""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.055e+12,'cm^3/(mol*s)'), n=0.5, Ea=(86,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.36e+31,'cm^6/(mol^2*s)'), n=-4.65, Ea=(5080,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(100,'K'), T1=(90000,'K'), T2=(10000,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + CH2OH <=> CH3OH""", ) entry( index = 59, label = "H + CH2OH <=> H2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH2OH <=> H2 + CH2O""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH2OH <=> H2 + CH2O""", ) entry( index = 60, label = "H + CH2OH <=> OH + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.65e+11,'cm^3/(mol*s)'), n=0.65, Ea=(-284,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH2OH <=> OH + CH3""", + kinetics = Arrhenius(A=(1.65e+11,'cm^3/(mol*s)'), n=0.65, Ea=(-284,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH2OH <=> OH + CH3""", ) entry( index = 61, label = "H + CH2OH <=> CH2(S) + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.28e+13,'cm^3/(mol*s)'), n=-0.09, Ea=(610,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH2OH <=> CH2(S) + H2O""", + kinetics = Arrhenius(A=(3.28e+13,'cm^3/(mol*s)'), n=-0.09, Ea=(610,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH2OH <=> CH2(S) + H2O""", ) entry( index = 62, label = "H + CH3O <=> CH3OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.43e+12,'cm^3/(mol*s)'), n=0.515, Ea=(50,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.66e+41,'cm^6/(mol^2*s)'), n=-7.44, Ea=(14080,'cal/mol'), T0=(1,'K')), alpha=0.7, T3=(100,'K'), T1=(90000,'K'), T2=(10000,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is H + CH3O <=> CH3OH""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.43e+12,'cm^3/(mol*s)'), n=0.515, Ea=(50,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.66e+41,'cm^6/(mol^2*s)'), n=-7.44, Ea=(14080,'cal/mol'), T0=(1,'K')), alpha=0.7, T3=(100,'K'), T1=(90000,'K'), T2=(10000,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + CH3O <=> CH3OH""", ) entry( index = 63, label = "H + CH3O <=> H + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.15e+07,'cm^3/(mol*s)'), n=1.63, Ea=(1924,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH3O <=> H + CH2OH""", + kinetics = Arrhenius(A=(4.15e+07,'cm^3/(mol*s)'), n=1.63, Ea=(1924,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH3O <=> H + CH2OH""", ) entry( index = 64, label = "H + CH3O <=> H2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH3O <=> H2 + CH2O""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH3O <=> H2 + CH2O""", ) entry( index = 65, label = "H + CH3O <=> OH + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-110,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH3O <=> OH + CH3""", + kinetics = Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0.5, Ea=(-110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH3O <=> OH + CH3""", ) entry( index = 66, label = "H + CH3O <=> CH2(S) + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.62e+14,'cm^3/(mol*s)'), n=-0.23, Ea=(1070,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH3O <=> CH2(S) + H2O""", + kinetics = Arrhenius(A=(2.62e+14,'cm^3/(mol*s)'), n=-0.23, Ea=(1070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH3O <=> CH2(S) + H2O""", ) entry( index = 67, label = "H + CH3OH <=> CH2OH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH3OH <=> CH2OH + H2""", + kinetics = Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH3OH <=> CH2OH + H2""", ) entry( index = 68, label = "H + CH3OH <=> CH3O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH3OH <=> CH3O + H2""", + kinetics = Arrhenius(A=(4.2e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH3OH <=> CH3O + H2""", ) entry( index = 69, label = "H + C2H <=> C2H2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + C2H <=> C2H2""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + C2H <=> C2H2""", ) entry( index = 70, label = "H + C2H2 <=> C2H3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+40,'cm^6/(mol^2*s)'), n=-7.27, Ea=(7220,'cal/mol'), T0=(1,'K')), alpha=0.7507, T3=(98.5,'K'), T1=(1302,'K'), T2=(4167,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + C2H2 <=> C2H3""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+40,'cm^6/(mol^2*s)'), n=-7.27, Ea=(7220,'cal/mol'), T0=(1,'K')), alpha=0.7507, T3=(98.5,'K'), T1=(1302,'K'), T2=(4167,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + C2H2 <=> C2H3""", ) entry( index = 71, label = "H + C2H3 <=> C2H4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + C2H3 <=> C2H4""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + C2H3 <=> C2H4""", ) entry( index = 72, label = "H + C2H3 <=> H2 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + C2H3 <=> H2 + C2H2""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + C2H3 <=> H2 + C2H2""", ) entry( index = 73, label = "H + C2H4 <=> C2H5", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(1820,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+41,'cm^6/(mol^2*s)'), n=-7.62, Ea=(6970,'cal/mol'), T0=(1,'K')), alpha=0.9753, T3=(210,'K'), T1=(984,'K'), T2=(4374,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + C2H4 <=> C2H5""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(1820,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+41,'cm^6/(mol^2*s)'), n=-7.62, Ea=(6970,'cal/mol'), T0=(1,'K')), alpha=0.9753, T3=(210,'K'), T1=(984,'K'), T2=(4374,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + C2H4 <=> C2H5""", ) entry( index = 74, label = "H + C2H4 <=> C2H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.325e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + C2H4 <=> C2H3 + H2""", + kinetics = Arrhenius(A=(1.325e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + C2H4 <=> C2H3 + H2""", ) entry( index = 75, label = "H + C2H5 <=> C2H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + C2H5 <=> C2H6""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + C2H5 <=> C2H6""", ) entry( index = 76, label = "H + C2H5 <=> H2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + C2H5 <=> H2 + C2H4""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + C2H5 <=> H2 + C2H4""", ) entry( index = 77, label = "H + C2H6 <=> C2H5 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + C2H6 <=> C2H5 + H2""", + kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + C2H6 <=> C2H5 + H2""", ) entry( index = 78, label = "H + HCCO <=> CH2(S) + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + HCCO <=> CH2(S) + CO""", + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + HCCO <=> CH2(S) + CO""", ) entry( index = 79, label = "H + CH2CO <=> HCCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH2CO <=> HCCO + H2""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH2CO <=> HCCO + H2""", ) entry( index = 80, label = "H + CH2CO <=> CH3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH2CO <=> CH3 + CO""", + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH2CO <=> CH3 + CO""", ) entry( index = 81, label = "H + HCCOH <=> H + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + HCCOH <=> H + CH2CO""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + HCCOH <=> H + CH2CO""", ) entry( index = 82, label = "H2 + CO <=> CH2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H2 + CO <=> CH2O""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H2 + CO <=> CH2O""", ) entry( index = 83, label = "OH + H2 <=> H + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + H2 <=> H + H2O""", + kinetics = Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + H2 <=> H + H2O""", ) entry( index = 84, label = "OH + OH <=> H2O2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(7.4e+13,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.3e+18,'cm^6/(mol^2*s)'), n=-0.9, Ea=(-1700,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is OH + OH <=> H2O2""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(7.4e+13,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.3e+18,'cm^6/(mol^2*s)'), n=-0.9, Ea=(-1700,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is OH + OH <=> H2O2""", ) entry( index = 85, label = "OH + OH <=> O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(35700,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + OH <=> O + H2O""", + kinetics = Arrhenius(A=(35700,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + OH <=> O + H2O""", ) entry( @@ -702,8 +702,8 @@ label = "OH + HO2 <=> O2 + H2O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(17330,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is OH + HO2 <=> O2 + H2O""", + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.45e+13,'cm^3/(mol*s)'), n=0, Ea=(-500,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(17330,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + HO2 <=> O2 + H2O""", ) entry( @@ -711,208 +711,208 @@ label = "OH + H2O2 <=> HO2 + H2O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+18,'cm^3/(mol*s)'), n=0, Ea=(29410,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is OH + H2O2 <=> HO2 + H2O""", + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.7e+18,'cm^3/(mol*s)'), n=0, Ea=(29410,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + H2O2 <=> HO2 + H2O""", ) entry( index = 88, label = "OH + C <=> H + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C <=> H + CO""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + C <=> H + CO""", ) entry( index = 89, label = "OH + CH <=> H + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH <=> H + HCO""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH <=> H + HCO""", ) entry( index = 90, label = "OH + CH2 <=> H + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH2 <=> H + CH2O""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH2 <=> H + CH2O""", ) entry( index = 91, label = "OH + CH2 <=> CH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH2 <=> CH + H2O""", + kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH2 <=> CH + H2O""", ) entry( index = 92, label = "OH + CH2(S) <=> H + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH2(S) <=> H + CH2O""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH2(S) <=> H + CH2O""", ) entry( index = 93, label = "OH + CH3 <=> CH3OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.79e+18,'cm^3/(mol*s)'), n=-1.43, Ea=(1330,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+36,'cm^6/(mol^2*s)'), n=-5.92, Ea=(3140,'cal/mol'), T0=(1,'K')), alpha=0.412, T3=(195,'K'), T1=(5900,'K'), T2=(6394,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is OH + CH3 <=> CH3OH""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.79e+18,'cm^3/(mol*s)'), n=-1.43, Ea=(1330,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+36,'cm^6/(mol^2*s)'), n=-5.92, Ea=(3140,'cal/mol'), T0=(1,'K')), alpha=0.412, T3=(195,'K'), T1=(5900,'K'), T2=(6394,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is OH + CH3 <=> CH3OH""", ) entry( index = 94, label = "OH + CH3 <=> CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH3 <=> CH2 + H2O""", + kinetics = Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH3 <=> CH2 + H2O""", ) entry( index = 95, label = "OH + CH3 <=> CH2(S) + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.44e+17,'cm^3/(mol*s)'), n=-1.34, Ea=(1417,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH3 <=> CH2(S) + H2O""", + kinetics = Arrhenius(A=(6.44e+17,'cm^3/(mol*s)'), n=-1.34, Ea=(1417,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH3 <=> CH2(S) + H2O""", ) entry( index = 96, label = "OH + CH4 <=> CH3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH4 <=> CH3 + H2O""", + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH4 <=> CH3 + H2O""", ) entry( index = 97, label = "OH + CO <=> H + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.76e+07,'cm^3/(mol*s)'), n=1.228, Ea=(70,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CO <=> H + CO2""", + kinetics = Arrhenius(A=(4.76e+07,'cm^3/(mol*s)'), n=1.228, Ea=(70,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CO <=> H + CO2""", ) entry( index = 98, label = "OH + HCO <=> H2O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + HCO <=> H2O + CO""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + HCO <=> H2O + CO""", ) entry( index = 99, label = "OH + CH2O <=> HCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH2O <=> HCO + H2O""", + kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH2O <=> HCO + H2O""", ) entry( index = 100, label = "OH + CH2OH <=> H2O + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH2OH <=> H2O + CH2O""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH2OH <=> H2O + CH2O""", ) entry( index = 101, label = "OH + CH3O <=> H2O + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH3O <=> H2O + CH2O""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH3O <=> H2O + CH2O""", ) entry( index = 102, label = "OH + CH3OH <=> CH2OH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.44e+06,'cm^3/(mol*s)'), n=2, Ea=(-840,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH3OH <=> CH2OH + H2O""", + kinetics = Arrhenius(A=(1.44e+06,'cm^3/(mol*s)'), n=2, Ea=(-840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH3OH <=> CH2OH + H2O""", ) entry( index = 103, label = "OH + CH3OH <=> CH3O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH3OH <=> CH3O + H2O""", + kinetics = Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH3OH <=> CH3O + H2O""", ) entry( index = 104, label = "OH + C2H <=> H + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C2H <=> H + HCCO""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + C2H <=> H + HCCO""", ) entry( index = 105, label = "OH + C2H2 <=> H + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C2H2 <=> H + CH2CO""", + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + C2H2 <=> H + CH2CO""", ) entry( index = 106, label = "OH + C2H2 <=> H + HCCOH", degeneracy = 1.0, - kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C2H2 <=> H + HCCOH""", + kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + C2H2 <=> H + HCCOH""", ) entry( index = 107, label = "OH + C2H2 <=> C2H + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.37e+07,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C2H2 <=> C2H + H2O""", + kinetics = Arrhenius(A=(3.37e+07,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + C2H2 <=> C2H + H2O""", ) entry( index = 108, label = "OH + C2H2 <=> CH3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C2H2 <=> CH3 + CO""", + kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + C2H2 <=> CH3 + CO""", ) entry( index = 109, label = "OH + C2H3 <=> H2O + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C2H3 <=> H2O + C2H2""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + C2H3 <=> H2O + C2H2""", ) entry( index = 110, label = "OH + C2H4 <=> C2H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C2H4 <=> C2H3 + H2O""", + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + C2H4 <=> C2H3 + H2O""", ) entry( index = 111, label = "OH + C2H6 <=> C2H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.54e+06,'cm^3/(mol*s)'), n=2.12, Ea=(870,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C2H6 <=> C2H5 + H2O""", + kinetics = Arrhenius(A=(3.54e+06,'cm^3/(mol*s)'), n=2.12, Ea=(870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + C2H6 <=> C2H5 + H2O""", ) entry( index = 112, label = "OH + CH2CO <=> HCCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH2CO <=> HCCO + H2O""", + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH2CO <=> HCCO + H2O""", ) entry( @@ -920,152 +920,152 @@ label = "HO2 + HO2 <=> O2 + H2O2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", ) entry( index = 114, label = "HO2 + CH2 <=> OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + CH2 <=> OH + CH2O""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HO2 + CH2 <=> OH + CH2O""", ) entry( index = 115, label = "HO2 + CH3 <=> O2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + CH3 <=> O2 + CH4""", + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HO2 + CH3 <=> O2 + CH4""", ) entry( index = 116, label = "HO2 + CH3 <=> OH + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.78e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + CH3 <=> OH + CH3O""", + kinetics = Arrhenius(A=(3.78e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HO2 + CH3 <=> OH + CH3O""", ) entry( index = 117, label = "HO2 + CO <=> OH + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(23600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + CO <=> OH + CO2""", + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(23600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HO2 + CO <=> OH + CO2""", ) entry( index = 118, label = "HO2 + CH2O <=> HCO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.6e+06,'cm^3/(mol*s)'), n=2, Ea=(12000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + CH2O <=> HCO + H2O2""", + kinetics = Arrhenius(A=(5.6e+06,'cm^3/(mol*s)'), n=2, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HO2 + CH2O <=> HCO + H2O2""", ) entry( index = 119, label = "C + O2 <=> O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C + O2 <=> O + CO""", + kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C + O2 <=> O + CO""", ) entry( index = 120, label = "C + CH2 <=> H + C2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C + CH2 <=> H + C2H""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C + CH2 <=> H + C2H""", ) entry( index = 121, label = "C + CH3 <=> H + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C + CH3 <=> H + C2H2""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C + CH3 <=> H + C2H2""", ) entry( index = 122, label = "CH + O2 <=> O + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.71e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + O2 <=> O + HCO""", + kinetics = Arrhenius(A=(6.71e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH + O2 <=> O + HCO""", ) entry( index = 123, label = "CH + H2 <=> H + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+14,'cm^3/(mol*s)'), n=0, Ea=(3110,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + H2 <=> H + CH2""", + kinetics = Arrhenius(A=(1.08e+14,'cm^3/(mol*s)'), n=0, Ea=(3110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH + H2 <=> H + CH2""", ) entry( index = 124, label = "CH + H2O <=> H + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + H2O <=> H + CH2O""", + kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH + H2O <=> H + CH2O""", ) entry( index = 125, label = "CH + CH2 <=> H + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + CH2 <=> H + C2H2""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH + CH2 <=> H + C2H2""", ) entry( index = 126, label = "CH + CH3 <=> H + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + CH3 <=> H + C2H3""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH + CH3 <=> H + C2H3""", ) entry( index = 127, label = "CH + CH4 <=> H + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + CH4 <=> H + C2H4""", + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH + CH4 <=> H + C2H4""", ) entry( index = 128, label = "CH + CO <=> HCCO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CH + CO <=> HCCO""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH + CO <=> HCCO""", ) entry( index = 129, label = "CH + CO2 <=> HCO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(15792,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + CO2 <=> HCO + CO""", + kinetics = Arrhenius(A=(1.9e+14,'cm^3/(mol*s)'), n=0, Ea=(15792,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH + CO2 <=> HCO + CO""", ) entry( index = 130, label = "CH + CH2O <=> H + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + CH2O <=> H + CH2CO""", + kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH + CH2O <=> H + CH2CO""", ) entry( index = 131, label = "CH + HCCO <=> CO + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + HCCO <=> CO + C2H2""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH + HCCO <=> CO + C2H2""", ) entry( @@ -1073,344 +1073,344 @@ label = "CH2 + O2 => OH + H + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + O2 => OH + H + CO""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2 + O2 => OH + H + CO""", ) entry( index = 133, label = "CH2 + H2 <=> H + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + H2 <=> H + CH3""", + kinetics = Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2 + H2 <=> H + CH3""", ) entry( index = 134, label = "CH2 + CH2 <=> H2 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+15,'cm^3/(mol*s)'), n=0, Ea=(11944,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + CH2 <=> H2 + C2H2""", + kinetics = Arrhenius(A=(1.6e+15,'cm^3/(mol*s)'), n=0, Ea=(11944,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2 + CH2 <=> H2 + C2H2""", ) entry( index = 135, label = "CH2 + CH3 <=> H + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + CH3 <=> H + C2H4""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2 + CH3 <=> H + C2H4""", ) entry( index = 136, label = "CH2 + CH4 <=> CH3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + CH4 <=> CH3 + CH3""", + kinetics = Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2 + CH4 <=> CH3 + CH3""", ) entry( index = 137, label = "CH2 + CO <=> CH2CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CH2 + CO <=> CH2CO""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2 + CO <=> CH2CO""", ) entry( index = 138, label = "CH2 + HCCO <=> C2H3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + HCCO <=> C2H3 + CO""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2 + HCCO <=> C2H3 + CO""", ) entry( index = 139, label = "CH2(S) + N2 <=> CH2 + N2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + N2 <=> CH2 + N2""", + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + N2 <=> CH2 + N2""", ) entry( index = 140, label = "CH2(S) + AR <=> CH2 + AR", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + AR <=> CH2 + AR""", + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + AR <=> CH2 + AR""", ) entry( index = 141, label = "CH2(S) + O2 <=> H + OH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + O2 <=> H + OH + CO""", + kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + O2 <=> H + OH + CO""", ) entry( index = 142, label = "CH2(S) + O2 <=> CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + O2 <=> CO + H2O""", + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + O2 <=> CO + H2O""", ) entry( index = 143, label = "CH2(S) + H2 <=> CH3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + H2 <=> CH3 + H""", + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + H2 <=> CH3 + H""", ) entry( index = 144, label = "CH2(S) + H2O <=> CH3OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.82e+17,'cm^3/(mol*s)'), n=-1.16, Ea=(1145,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.88e+38,'cm^6/(mol^2*s)'), n=-6.36, Ea=(5040,'cal/mol'), T0=(1,'K')), alpha=0.6027, T3=(208,'K'), T1=(3922,'K'), T2=(10180,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CH2(S) + H2O <=> CH3OH""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.82e+17,'cm^3/(mol*s)'), n=-1.16, Ea=(1145,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.88e+38,'cm^6/(mol^2*s)'), n=-6.36, Ea=(5040,'cal/mol'), T0=(1,'K')), alpha=0.6027, T3=(208,'K'), T1=(3922,'K'), T2=(10180,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH2(S) + H2O <=> CH3OH""", ) entry( index = 145, label = "CH2(S) + H2O <=> CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + H2O <=> CH2 + H2O""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + H2O <=> CH2 + H2O""", ) entry( index = 146, label = "CH2(S) + CH3 <=> H + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CH3 <=> H + C2H4""", + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + CH3 <=> H + C2H4""", ) entry( index = 147, label = "CH2(S) + CH4 <=> CH3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CH4 <=> CH3 + CH3""", + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + CH4 <=> CH3 + CH3""", ) entry( index = 148, label = "CH2(S) + CO <=> CH2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CO <=> CH2 + CO""", + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + CO <=> CH2 + CO""", ) entry( index = 149, label = "CH2(S) + CO2 <=> CH2 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CO2 <=> CH2 + CO2""", + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + CO2 <=> CH2 + CO2""", ) entry( index = 150, label = "CH2(S) + CO2 <=> CO + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CO2 <=> CO + CH2O""", + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + CO2 <=> CO + CH2O""", ) entry( index = 151, label = "CH2(S) + C2H6 <=> CH3 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + C2H6 <=> CH3 + C2H5""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + C2H6 <=> CH3 + C2H5""", ) entry( index = 152, label = "CH3 + O2 <=> O + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.56e+13,'cm^3/(mol*s)'), n=0, Ea=(30480,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> O + CH3O""", + kinetics = Arrhenius(A=(3.56e+13,'cm^3/(mol*s)'), n=0, Ea=(30480,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + O2 <=> O + CH3O""", ) entry( index = 153, label = "CH3 + O2 <=> OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.31e+12,'cm^3/(mol*s)'), n=0, Ea=(20315,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> OH + CH2O""", + kinetics = Arrhenius(A=(2.31e+12,'cm^3/(mol*s)'), n=0, Ea=(20315,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + O2 <=> OH + CH2O""", ) entry( index = 154, label = "CH3 + H2O2 <=> HO2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(24500,'cm^3/(mol*s)'), n=2.47, Ea=(5180,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + H2O2 <=> HO2 + CH4""", + kinetics = Arrhenius(A=(24500,'cm^3/(mol*s)'), n=2.47, Ea=(5180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + H2O2 <=> HO2 + CH4""", ) entry( index = 155, label = "CH3 + CH3 <=> C2H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.77e+16,'cm^3/(mol*s)'), n=-1.18, Ea=(654,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.4e+41,'cm^6/(mol^2*s)'), n=-7.03, Ea=(2762,'cal/mol'), T0=(1,'K')), alpha=0.619, T3=(73.2,'K'), T1=(1180,'K'), T2=(9999,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CH3 + CH3 <=> C2H6""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.77e+16,'cm^3/(mol*s)'), n=-1.18, Ea=(654,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.4e+41,'cm^6/(mol^2*s)'), n=-7.03, Ea=(2762,'cal/mol'), T0=(1,'K')), alpha=0.619, T3=(73.2,'K'), T1=(1180,'K'), T2=(9999,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + CH3 <=> C2H6""", ) entry( index = 156, label = "CH3 + CH3 <=> H + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.84e+12,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", + kinetics = Arrhenius(A=(6.84e+12,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", ) entry( index = 157, label = "CH3 + HCO <=> CH4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.648e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + HCO <=> CH4 + CO""", + kinetics = Arrhenius(A=(2.648e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + HCO <=> CH4 + CO""", ) entry( index = 158, label = "CH3 + CH2O <=> HCO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CH2O <=> HCO + CH4""", + kinetics = Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2O <=> HCO + CH4""", ) entry( index = 159, label = "CH3 + CH3OH <=> CH2OH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CH3OH <=> CH2OH + CH4""", + kinetics = Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH3OH <=> CH2OH + CH4""", ) entry( index = 160, label = "CH3 + CH3OH <=> CH3O + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CH3OH <=> CH3O + CH4""", + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH3OH <=> CH3O + CH4""", ) entry( index = 161, label = "CH3 + C2H4 <=> C2H3 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(227000,'cm^3/(mol*s)'), n=2, Ea=(9200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + C2H4 <=> C2H3 + CH4""", + kinetics = Arrhenius(A=(227000,'cm^3/(mol*s)'), n=2, Ea=(9200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + C2H4 <=> C2H3 + CH4""", ) entry( index = 162, label = "CH3 + C2H6 <=> C2H5 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + C2H6 <=> C2H5 + CH4""", + kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + C2H6 <=> C2H5 + CH4""", ) entry( index = 163, label = "HCO + H2O <=> H + CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + H2O <=> H + CO + H2O""", + kinetics = Arrhenius(A=(1.5e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCO + H2O <=> H + CO + H2O""", ) entry( index = 164, label = "HCO <=> H + CO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.87e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 0.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is HCO <=> H + CO""", + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.87e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 0.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCO <=> H + CO""", ) entry( index = 165, label = "HCO + O2 <=> HO2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.345e+13,'cm^3/(mol*s)'), n=0, Ea=(400,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + O2 <=> HO2 + CO""", + kinetics = Arrhenius(A=(1.345e+13,'cm^3/(mol*s)'), n=0, Ea=(400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCO + O2 <=> HO2 + CO""", ) entry( index = 166, label = "CH2OH + O2 <=> HO2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2OH + O2 <=> HO2 + CH2O""", + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2OH + O2 <=> HO2 + CH2O""", ) entry( index = 167, label = "CH3O + O2 <=> HO2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3O + O2 <=> HO2 + CH2O""", + kinetics = Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3O + O2 <=> HO2 + CH2O""", ) entry( index = 168, label = "C2H + O2 <=> HCO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H + O2 <=> HCO + CO""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2H + O2 <=> HCO + CO""", ) entry( index = 169, label = "C2H + H2 <=> H + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.68e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1993,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H + H2 <=> H + C2H2""", + kinetics = Arrhenius(A=(5.68e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1993,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2H + H2 <=> H + C2H2""", ) entry( index = 170, label = "C2H3 + O2 <=> HCO + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.58e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1015,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> HCO + CH2O""", + kinetics = Arrhenius(A=(4.58e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1015,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O2 <=> HCO + CH2O""", ) entry( index = 171, label = "C2H4 <=> H2 + C2H2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+12,'s^-1'), n=0.44, Ea=(86770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+51,'cm^3/(mol*s)'), n=-9.3, Ea=(97800,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is C2H4 <=> H2 + C2H2""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+12,'s^-1'), n=0.44, Ea=(86770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+51,'cm^3/(mol*s)'), n=-9.3, Ea=(97800,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is C2H4 <=> H2 + C2H2""", ) entry( index = 172, label = "C2H5 + O2 <=> HO2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.4e+11,'cm^3/(mol*s)'), n=0, Ea=(3875,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H5 + O2 <=> HO2 + C2H4""", + kinetics = Arrhenius(A=(8.4e+11,'cm^3/(mol*s)'), n=0, Ea=(3875,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2H5 + O2 <=> HO2 + C2H4""", ) entry( index = 173, label = "HCCO + O2 <=> OH + CO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> OH + CO + CO""", + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCCO + O2 <=> OH + CO + CO""", ) entry( index = 174, label = "HCCO + HCCO <=> CO + CO + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCCO + HCCO <=> CO + CO + C2H2""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCCO + HCCO <=> CO + CO + C2H2""", ) entry( @@ -1418,24 +1418,24 @@ label = "O + CH3 => H + H2 + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH3 => H + H2 + CO""", + kinetics = Arrhenius(A=(3.37e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH3 => H + H2 + CO""", ) entry( index = 176, label = "O + C2H4 <=> H + CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.7e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H4 <=> H + CH2CHO""", + kinetics = Arrhenius(A=(6.7e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + C2H4 <=> H + CH2CHO""", ) entry( index = 177, label = "O + C2H5 <=> H + CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.096e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C2H5 <=> H + CH3CHO""", + kinetics = Arrhenius(A=(1.096e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + C2H5 <=> H + CH3CHO""", ) entry( @@ -1443,16 +1443,16 @@ label = "OH + CH3 => H2 + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8e+09,'cm^3/(mol*s)'), n=0.5, Ea=(-1755,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH3 => H2 + CH2O""", + kinetics = Arrhenius(A=(8e+09,'cm^3/(mol*s)'), n=0.5, Ea=(-1755,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH3 => H2 + CH2O""", ) entry( index = 179, label = "CH + H2 <=> CH3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.97e+12,'cm^3/(mol*s)'), n=0.43, Ea=(-370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.82e+25,'cm^6/(mol^2*s)'), n=-2.8, Ea=(590,'cal/mol'), T0=(1,'K')), alpha=0.578, T3=(122,'K'), T1=(2535,'K'), T2=(9365,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CH + H2 <=> CH3""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.97e+12,'cm^3/(mol*s)'), n=0.43, Ea=(-370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.82e+25,'cm^6/(mol^2*s)'), n=-2.8, Ea=(590,'cal/mol'), T0=(1,'K')), alpha=0.578, T3=(122,'K'), T1=(2535,'K'), T2=(9365,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH + H2 <=> CH3""", ) entry( @@ -1460,16 +1460,16 @@ label = "CH2 + O2 => H + H + CO2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + O2 => H + H + CO2""", + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2 + O2 => H + H + CO2""", ) entry( index = 181, label = "CH2 + O2 <=> O + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + O2 <=> O + CH2O""", + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2 + O2 <=> O + CH2O""", ) entry( @@ -1477,8 +1477,8 @@ label = "CH2 + CH2 => H + H + C2H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(10989,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2 + CH2 => H + H + C2H2""", + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(10989,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2 + CH2 => H + H + C2H2""", ) entry( @@ -1486,32 +1486,32 @@ label = "CH2(S) + H2O => H2 + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.82e+10,'cm^3/(mol*s)'), n=0.25, Ea=(-935,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + H2O => H2 + CH2O""", + kinetics = Arrhenius(A=(6.82e+10,'cm^3/(mol*s)'), n=0.25, Ea=(-935,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + H2O => H2 + CH2O""", ) entry( index = 184, label = "C2H3 + O2 <=> O + CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.03e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> O + CH2CHO""", + kinetics = Arrhenius(A=(3.03e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O2 <=> O + CH2CHO""", ) entry( index = 185, label = "C2H3 + O2 <=> HO2 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.337e+06,'cm^3/(mol*s)'), n=1.61, Ea=(-384,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> HO2 + C2H2""", + kinetics = Arrhenius(A=(1.337e+06,'cm^3/(mol*s)'), n=1.61, Ea=(-384,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2H3 + O2 <=> HO2 + C2H2""", ) entry( index = 186, label = "O + CH3CHO <=> OH + CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH3CHO <=> OH + CH2CHO""", + kinetics = Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH3CHO <=> OH + CH2CHO""", ) entry( @@ -1519,8 +1519,8 @@ label = "O + CH3CHO => OH + CH3 + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH3CHO => OH + CH3 + CO""", + kinetics = Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH3CHO => OH + CH3 + CO""", ) entry( @@ -1528,16 +1528,16 @@ label = "O2 + CH3CHO => HO2 + CH3 + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(39150,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O2 + CH3CHO => HO2 + CH3 + CO""", + kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(39150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O2 + CH3CHO => HO2 + CH3 + CO""", ) entry( index = 189, label = "H + CH3CHO <=> CH2CHO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2405,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH3CHO <=> CH2CHO + H2""", + kinetics = Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2405,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH3CHO <=> CH2CHO + H2""", ) entry( @@ -1545,8 +1545,8 @@ label = "H + CH3CHO => CH3 + H2 + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2405,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH3CHO => CH3 + H2 + CO""", + kinetics = Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2405,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH3CHO => CH3 + H2 + CO""", ) entry( @@ -1554,8 +1554,8 @@ label = "OH + CH3CHO => CH3 + H2O + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.343e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1113,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH3CHO => CH3 + H2O + CO""", + kinetics = Arrhenius(A=(2.343e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1113,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH3CHO => CH3 + H2O + CO""", ) entry( @@ -1563,8 +1563,8 @@ label = "HO2 + CH3CHO => CH3 + H2O2 + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11923,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + CH3CHO => CH3 + H2O2 + CO""", + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(11923,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HO2 + CH3CHO => CH3 + H2O2 + CO""", ) entry( @@ -1572,16 +1572,16 @@ label = "CH3 + CH3CHO => CH3 + CH4 + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.72e+06,'cm^3/(mol*s)'), n=1.77, Ea=(5920,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CH3CHO => CH3 + CH4 + CO""", + kinetics = Arrhenius(A=(2.72e+06,'cm^3/(mol*s)'), n=1.77, Ea=(5920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH3CHO => CH3 + CH4 + CO""", ) entry( index = 194, label = "H + CH2CO <=> CH2CHO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.865e+11,'cm^3/(mol*s)'), n=0.422, Ea=(-1755,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.012e+42,'cm^6/(mol^2*s)'), n=-7.63, Ea=(3854,'cal/mol'), T0=(1,'K')), alpha=0.465, T3=(201,'K'), T1=(1773,'K'), T2=(5333,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + CH2CO <=> CH2CHO""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.865e+11,'cm^3/(mol*s)'), n=0.422, Ea=(-1755,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.012e+42,'cm^6/(mol^2*s)'), n=-7.63, Ea=(3854,'cal/mol'), T0=(1,'K')), alpha=0.465, T3=(201,'K'), T1=(1773,'K'), T2=(5333,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + CH2CO <=> CH2CHO""", ) entry( @@ -1589,8 +1589,8 @@ label = "O + CH2CHO => H + CH2 + CO2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + CH2CHO => H + CH2 + CO2""", + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + CH2CHO => H + CH2 + CO2""", ) entry( @@ -1598,8 +1598,8 @@ label = "O2 + CH2CHO => OH + CO + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.81e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O2 + CH2CHO => OH + CO + CH2O""", + kinetics = Arrhenius(A=(1.81e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O2 + CH2CHO => OH + CO + CH2O""", ) entry( @@ -1607,136 +1607,136 @@ label = "O2 + CH2CHO => OH + HCO + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O2 + CH2CHO => OH + HCO + HCO""", + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O2 + CH2CHO => OH + HCO + HCO""", ) entry( index = 198, label = "H + CH2CHO <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH2CHO <=> CH3 + HCO""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH2CHO <=> CH3 + HCO""", ) entry( index = 199, label = "H + CH2CHO <=> CH2CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + CH2CHO <=> CH2CO + H2""", + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + CH2CHO <=> CH2CO + H2""", ) entry( index = 200, label = "OH + CH2CHO <=> H2O + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH2CHO <=> H2O + CH2CO""", + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH2CHO <=> H2O + CH2CO""", ) entry( index = 201, label = "OH + CH2CHO <=> HCO + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + CH2CHO <=> HCO + CH2OH""", + kinetics = Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + CH2CHO <=> HCO + CH2OH""", ) entry( index = 202, label = "CH3 + C2H5 <=> C3H8", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.43e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.71e+74,'cm^6/(mol^2*s)'), n=-16.82, Ea=(13065,'cal/mol'), T0=(1,'K')), alpha=0.1527, T3=(291,'K'), T1=(2742,'K'), T2=(7748,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CH3 + C2H5 <=> C3H8""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.43e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.71e+74,'cm^6/(mol^2*s)'), n=-16.82, Ea=(13065,'cal/mol'), T0=(1,'K')), alpha=0.1527, T3=(291,'K'), T1=(2742,'K'), T2=(7748,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + C2H5 <=> C3H8""", ) entry( index = 203, label = "O + C3H8 <=> OH + C3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(193000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C3H8 <=> OH + C3H7""", + kinetics = Arrhenius(A=(193000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + C3H8 <=> OH + C3H7""", ) entry( index = 204, label = "H + C3H8 <=> C3H7 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.32e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + C3H8 <=> C3H7 + H2""", + kinetics = Arrhenius(A=(1.32e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + C3H8 <=> C3H7 + H2""", ) entry( index = 205, label = "OH + C3H8 <=> C3H7 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C3H8 <=> C3H7 + H2O""", + kinetics = Arrhenius(A=(3.16e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + C3H8 <=> C3H7 + H2O""", ) entry( index = 206, label = "C3H7 + H2O2 <=> HO2 + C3H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(378,'cm^3/(mol*s)'), n=2.72, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C3H7 + H2O2 <=> HO2 + C3H8""", + kinetics = Arrhenius(A=(378,'cm^3/(mol*s)'), n=2.72, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C3H7 + H2O2 <=> HO2 + C3H8""", ) entry( index = 207, label = "CH3 + C3H8 <=> C3H7 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + C3H8 <=> C3H7 + CH4""", + kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7154,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + C3H8 <=> C3H7 + CH4""", ) entry( index = 208, label = "CH3 + C2H4 <=> C3H7", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.55e+06,'cm^3/(mol*s)'), n=1.6, Ea=(5700,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+63,'cm^6/(mol^2*s)'), n=-14.6, Ea=(18170,'cal/mol'), T0=(1,'K')), alpha=0.1894, T3=(277,'K'), T1=(8748,'K'), T2=(7891,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CH3 + C2H4 <=> C3H7""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.55e+06,'cm^3/(mol*s)'), n=1.6, Ea=(5700,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+63,'cm^6/(mol^2*s)'), n=-14.6, Ea=(18170,'cal/mol'), T0=(1,'K')), alpha=0.1894, T3=(277,'K'), T1=(8748,'K'), T2=(7891,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3 + C2H4 <=> C3H7""", ) entry( index = 209, label = "O + C3H7 <=> C2H5 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is O + C3H7 <=> C2H5 + CH2O""", + kinetics = Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is O + C3H7 <=> C2H5 + CH2O""", ) entry( index = 210, label = "H + C3H7 <=> C3H8", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.613e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.42e+61,'cm^6/(mol^2*s)'), n=-13.545, Ea=(11357,'cal/mol'), T0=(1,'K')), alpha=0.315, T3=(369,'K'), T1=(3285,'K'), T2=(6667,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is H + C3H7 <=> C3H8""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.613e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.42e+61,'cm^6/(mol^2*s)'), n=-13.545, Ea=(11357,'cal/mol'), T0=(1,'K')), alpha=0.315, T3=(369,'K'), T1=(3285,'K'), T2=(6667,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is H + C3H7 <=> C3H8""", ) entry( index = 211, label = "H + C3H7 <=> CH3 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.06e+06,'cm^3/(mol*s)'), n=2.19, Ea=(890,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H + C3H7 <=> CH3 + C2H5""", + kinetics = Arrhenius(A=(4.06e+06,'cm^3/(mol*s)'), n=2.19, Ea=(890,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + C3H7 <=> CH3 + C2H5""", ) entry( index = 212, label = "OH + C3H7 <=> C2H5 + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + C3H7 <=> C2H5 + CH2OH""", + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + C3H7 <=> C2H5 + CH2OH""", ) entry( index = 213, label = "HO2 + C3H7 <=> O2 + C3H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.55e+10,'cm^3/(mol*s)'), n=0.255, Ea=(-943,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + C3H7 <=> O2 + C3H8""", + kinetics = Arrhenius(A=(2.55e+10,'cm^3/(mol*s)'), n=0.255, Ea=(-943,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HO2 + C3H7 <=> O2 + C3H8""", ) entry( @@ -1744,568 +1744,568 @@ label = "HO2 + C3H7 => OH + C2H5 + CH2O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + C3H7 => OH + C2H5 + CH2O""", + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HO2 + C3H7 => OH + C2H5 + CH2O""", ) entry( index = 215, label = "CH3 + C3H7 <=> C2H5 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.927e+13,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + C3H7 <=> C2H5 + C2H5""", + kinetics = Arrhenius(A=(1.927e+13,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + C3H7 <=> C2H5 + C2H5""", ) entry( index = 216, label = "H + F <=> HF", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.7e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is H + F <=> HF""", + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.7e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H + F <=> HF""", ) entry( index = 217, label = "H2 + F <=> H + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H2 + F <=> H + HF""", + kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H2 + F <=> H + HF""", ) entry( index = 218, label = "OH + F <=> O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + F <=> O + HF""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + F <=> O + HF""", ) entry( index = 219, label = "HO2 + F <=> O2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HO2 + F <=> O2 + HF""", + kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HO2 + F <=> O2 + HF""", ) entry( index = 220, label = "H2O + F <=> OH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H2O + F <=> OH + HF""", + kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H2O + F <=> OH + HF""", ) entry( index = 221, label = "H2O2 + F <=> HO2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H2O2 + F <=> HO2 + HF""", + kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H2O2 + F <=> HO2 + HF""", ) entry( index = 222, label = "CH3F <=> CH2(S) + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 9.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CH3F <=> CH2(S) + HF""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3F <=> CH2(S) + HF""", ) entry( index = 223, label = "CHF + H2 <=> CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.25e+17,'cm^3/(mol*s)'), n=-2.85, Ea=(13000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + H2 <=> CH3F""", + kinetics = Arrhenius(A=(2.25e+17,'cm^3/(mol*s)'), n=-2.85, Ea=(13000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + H2 <=> CH3F""", ) entry( index = 224, label = "CH2F + H <=> CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + H <=> CH3F""", + kinetics = Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + H <=> CH3F""", ) entry( index = 225, label = "CHF + HF <=> CH2F2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CHF + HF <=> CH2F2""", + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + HF <=> CH2F2""", ) entry( index = 226, label = "CF2 + H2 <=> CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=-0.71, Ea=(40900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + H2 <=> CH2F2""", + kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=-0.71, Ea=(40900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2 + H2 <=> CH2F2""", ) entry( index = 227, label = "CHF2 + H <=> CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + H <=> CH2F2""", + kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H <=> CH2F2""", ) entry( index = 228, label = "CHF3 <=> CF2 + HF", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.0484e+32,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 9.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CHF3 <=> CF2 + HF""", + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.0484e+32,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF3 <=> CF2 + HF""", ) entry( index = 229, label = "CF4 <=> CF3 + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.31e+16,'s^-1'), n=0, Ea=(128940,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CF4 <=> CF3 + F""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.31e+16,'s^-1'), n=0, Ea=(128940,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF4 <=> CF3 + F""", ) entry( index = 230, label = "CH3F + H <=> CH2F + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.51e+07,'cm^3/(mol*s)'), n=1.96, Ea=(10710,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + H <=> CH2F + H2""", + kinetics = Arrhenius(A=(6.51e+07,'cm^3/(mol*s)'), n=1.96, Ea=(10710,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3F + H <=> CH2F + H2""", ) entry( index = 231, label = "CH2F2 + H <=> CHF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5720,'cm^3/(mol*s)'), n=2.69, Ea=(12340,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + H <=> CHF2 + H2""", + kinetics = Arrhenius(A=(5720,'cm^3/(mol*s)'), n=2.69, Ea=(12340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + H <=> CHF2 + H2""", ) entry( index = 232, label = "CHF3 + H <=> CF3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF3 + H <=> CF3 + H2""", + kinetics = Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF3 + H <=> CF3 + H2""", ) entry( index = 233, label = "CH3F + H <=> CH3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.73e+08,'cm^3/(mol*s)'), n=1.77, Ea=(31000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + H <=> CH3 + HF""", + kinetics = Arrhenius(A=(1.73e+08,'cm^3/(mol*s)'), n=1.77, Ea=(31000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3F + H <=> CH3 + HF""", ) entry( index = 234, label = "CH3F + H <=> CH4 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.83e+08,'cm^3/(mol*s)'), n=1.61, Ea=(38350,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + H <=> CH4 + F""", + kinetics = Arrhenius(A=(2.83e+08,'cm^3/(mol*s)'), n=1.61, Ea=(38350,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3F + H <=> CH4 + F""", ) entry( index = 235, label = "CH2F2 + H <=> CH2F + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.9e+08,'cm^3/(mol*s)'), n=1.73, Ea=(35370,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + H <=> CH2F + HF""", + kinetics = Arrhenius(A=(4.9e+08,'cm^3/(mol*s)'), n=1.73, Ea=(35370,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + H <=> CH2F + HF""", ) entry( index = 236, label = "CHF3 + H <=> CHF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF3 + H <=> CHF2 + HF""", + kinetics = Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF3 + H <=> CHF2 + HF""", ) entry( index = 237, label = "CHF3 + H <=> CH2F2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF3 + H <=> CH2F2 + F""", + kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF3 + H <=> CH2F2 + F""", ) entry( index = 238, label = "CF4 + H <=> CF3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF4 + H <=> CF3 + HF""", + kinetics = Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF4 + H <=> CF3 + HF""", ) entry( index = 239, label = "CF4 + H <=> CHF3 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF4 + H <=> CHF3 + F""", + kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF4 + H <=> CHF3 + F""", ) entry( index = 240, label = "CH2F2 + H <=> CH3F + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.87,'cm^3/(mol*s)'), n=1.61, Ea=(51070,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + H <=> CH3F + F""", + kinetics = Arrhenius(A=(4.87,'cm^3/(mol*s)'), n=1.61, Ea=(51070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + H <=> CH3F + F""", ) entry( index = 241, label = "CH3F + O <=> CH2F + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3010,'cm^3/(mol*s)'), n=3.13, Ea=(4890,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + O <=> CH2F + OH""", + kinetics = Arrhenius(A=(3010,'cm^3/(mol*s)'), n=3.13, Ea=(4890,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3F + O <=> CH2F + OH""", ) entry( index = 242, label = "CH2F2 + O <=> CHF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1200,'cm^3/(mol*s)'), n=3.17, Ea=(5410,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + O <=> CHF2 + OH""", + kinetics = Arrhenius(A=(1200,'cm^3/(mol*s)'), n=3.17, Ea=(5410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + O <=> CHF2 + OH""", ) entry( index = 243, label = "CHF3 + O <=> CF3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF3 + O <=> CF3 + OH""", + kinetics = Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF3 + O <=> CF3 + OH""", ) entry( index = 244, label = "CH3F + OH <=> CH2F + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + OH <=> CH2F + H2O""", + kinetics = Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3F + OH <=> CH2F + H2O""", ) entry( index = 245, label = "CH2F2 + OH <=> CHF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(264,'cm^3/(mol*s)'), n=3.27, Ea=(950,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + OH <=> CHF2 + H2O""", + kinetics = Arrhenius(A=(264,'cm^3/(mol*s)'), n=3.27, Ea=(950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + OH <=> CHF2 + H2O""", ) entry( index = 246, label = "CHF3 + OH <=> CF3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF3 + OH <=> CF3 + H2O""", + kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF3 + OH <=> CF3 + H2O""", ) entry( index = 247, label = "CH3F + CH3 <=> CH2F + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + CH3 <=> CH2F + CH4""", + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3F + CH3 <=> CH2F + CH4""", ) entry( index = 248, label = "CH2F2 + CH3 <=> CHF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + CH3 <=> CHF2 + CH4""", + kinetics = Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CH3 <=> CHF2 + CH4""", ) entry( index = 249, label = "CF3 + CH4 <=> CHF3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + CH4 <=> CHF3 + CH3""", + kinetics = Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 + CH4 <=> CHF3 + CH3""", ) entry( index = 250, label = "CF4 + CH3 <=> CH3F + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(96400,'cm^3/(mol*s)'), n=2.41, Ea=(26130,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF4 + CH3 <=> CH3F + CF3""", + kinetics = Arrhenius(A=(96400,'cm^3/(mol*s)'), n=2.41, Ea=(26130,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF4 + CH3 <=> CH3F + CF3""", ) entry( index = 251, label = "CH3F + C2H3 <=> CH2F + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + C2H3 <=> CH2F + C2H4""", + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3F + C2H3 <=> CH2F + C2H4""", ) entry( index = 252, label = "CH2F2 + C2H3 <=> CHF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + C2H3 <=> CHF2 + C2H4""", + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + C2H3 <=> CHF2 + C2H4""", ) entry( index = 253, label = "CF3 + C2H4 <=> CHF3 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + C2H4 <=> CHF3 + C2H3""", + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 + C2H4 <=> CHF3 + C2H3""", ) entry( index = 254, label = "CF3 <=> CF2 + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CF3 <=> CF2 + F""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 <=> CF2 + F""", ) entry( index = 255, label = "CH3F + CF3 <=> CH2F + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + CF3 <=> CH2F + CHF3""", + kinetics = Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3F + CF3 <=> CH2F + CHF3""", ) entry( index = 256, label = "CH2F2 + CH2F <=> CHF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + CH2F <=> CHF2 + CH3F""", + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CH2F <=> CHF2 + CH3F""", ) entry( index = 257, label = "CH2F2 + CF3 <=> CHF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + CF3 <=> CHF2 + CHF3""", + kinetics = Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CF3 <=> CHF2 + CHF3""", ) entry( index = 258, label = "CH3OH + CH2F <=> CH3O + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3OH + CH2F <=> CH3O + CH3F""", + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH3O + CH3F""", ) entry( index = 259, label = "CH3OH + CHF2 <=> CH3O + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3OH + CHF2 <=> CH3O + CH2F2""", + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH3O + CH2F2""", ) entry( index = 260, label = "CH3OH + CF3 <=> CH3O + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3OH + CF3 <=> CH3O + CHF3""", + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH3O + CHF3""", ) entry( index = 261, label = "CH3OH + CH2F <=> CH2OH + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3OH + CH2F <=> CH2OH + CH3F""", + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH2OH + CH3F""", ) entry( index = 262, label = "CH3OH + CHF2 <=> CH2OH + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3OH + CHF2 <=> CH2OH + CH2F2""", + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH2OH + CH2F2""", ) entry( index = 263, label = "CH3OH + CF3 <=> CH2OH + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3OH + CF3 <=> CH2OH + CHF3""", + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH2OH + CHF3""", ) entry( index = 264, label = "CH2O + CH2F <=> HCO + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2O + CH2F <=> HCO + CH3F""", + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2O + CH2F <=> HCO + CH3F""", ) entry( index = 265, label = "CH2O + CHF2 <=> HCO + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2O + CHF2 <=> HCO + CH2F2""", + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2O + CHF2 <=> HCO + CH2F2""", ) entry( index = 266, label = "CH2O + CF3 <=> HCO + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2O + CF3 <=> HCO + CHF3""", + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2O + CF3 <=> HCO + CHF3""", ) entry( index = 267, label = "HCO + CH2F <=> CO + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + CH2F <=> CO + CH3F""", + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCO + CH2F <=> CO + CH3F""", ) entry( index = 268, label = "HCO + CHF2 <=> CO + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + CHF2 <=> CO + CH2F2""", + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CO + CH2F2""", ) entry( index = 269, label = "HCO + CF3 <=> CO + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + CF3 <=> CO + CHF3""", + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCO + CF3 <=> CO + CHF3""", ) entry( index = 270, label = "HCO + CH2F <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + CH2F <=> CH2CO + HF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCO + CH2F <=> CH2CO + HF""", ) entry( index = 271, label = "HCO + CHF2 <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + CHF2 <=> CHFCO + HF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CHFCO + HF""", ) entry( index = 272, label = "HCO + CF3 <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + CF3 <=> CF2CO + HF""", + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCO + CF3 <=> CF2CO + HF""", ) entry( index = 273, label = "CH2F + H2O2 <=> CH3F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + H2O2 <=> CH3F + HO2""", + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + H2O2 <=> CH3F + HO2""", ) entry( index = 274, label = "CHF2 + H2O2 <=> CH2F2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + H2O2 <=> CH2F2 + HO2""", + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H2O2 <=> CH2F2 + HO2""", ) entry( index = 275, label = "CF3 + H2O2 <=> CHF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + H2O2 <=> CHF3 + HO2""", + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 + H2O2 <=> CHF3 + HO2""", ) entry( index = 276, label = "CH2F + H <=> CH2(S) + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + H <=> CH2(S) + HF""", + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + H <=> CH2(S) + HF""", ) entry( index = 277, label = "CH2F + H <=> CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + H <=> CHF + H2""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + H <=> CHF + H2""", ) entry( index = 278, label = "CHF2 + H <=> CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + H <=> CHF + HF""", + kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H <=> CHF + HF""", ) entry( index = 279, label = "CHF2 + H <=> CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + H <=> CF2 + H2""", + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + H <=> CF2 + H2""", ) entry( index = 280, label = "CF3 + H <=> CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + H <=> CF2 + HF""", + kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 + H <=> CF2 + HF""", ) entry( index = 281, label = "CH3 + F <=> CH2(S) + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + F <=> CH2(S) + HF""", + kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + F <=> CH2(S) + HF""", ) entry( index = 282, label = "CH3 + F <=> CH2F + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + F <=> CH2F + H""", + kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + F <=> CH2F + H""", ) entry( index = 283, label = "CH2F + F <=> CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + F <=> CHF + HF""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + F <=> CHF + HF""", ) entry( index = 284, label = "CHF2 + F <=> CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + F <=> CF2 + HF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + F <=> CF2 + HF""", ) entry( @@ -2313,8 +2313,8 @@ label = "CH2F + O2 <=> CHFO + OH", degeneracy = 1.0, duplicate = True, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.33e+10,'cm^3/(mol*s)'), n=0.9, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.1e+25,'cm^6/(mol^2*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1000,'K'), T1=(70,'K'), T2=(1700,'K'), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 9.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CH2F + O2 <=> CHFO + OH""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.33e+10,'cm^3/(mol*s)'), n=0.9, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.1e+25,'cm^6/(mol^2*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1000,'K'), T1=(70,'K'), T2=(1700,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + shortDesc = """The chemkin file reaction is CH2F + O2 <=> CHFO + OH""", ) entry( @@ -2322,8 +2322,8 @@ label = "CH2F + O2 => CHFO + O + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.32e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + O2 => CHFO + O + H""", + kinetics = Arrhenius(A=(1.32e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + O2 => CHFO + O + H""", ) entry( @@ -2331,72 +2331,72 @@ label = "CH2F + O2 <=> CHFO + OH", degeneracy = 1.0, duplicate = True, - kinetics = Arrhenius(A=(1.03e+12,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + O2 <=> CHFO + OH""", + kinetics = Arrhenius(A=(1.03e+12,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + O2 <=> CHFO + OH""", ) entry( index = 288, label = "CHF2 + O2 <=> CF2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.9e+10,'cm^3/(mol*s)'), n=0, Ea=(3490,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + O2 <=> CF2O + OH""", + kinetics = Arrhenius(A=(4.9e+10,'cm^3/(mol*s)'), n=0, Ea=(3490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + O2 <=> CF2O + OH""", ) entry( index = 289, label = "CF3 + O2 <=> CF3O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + O2 <=> CF3O + O""", + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 + O2 <=> CF3O + O""", ) entry( index = 290, label = "CH2F + O <=> CHFO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + O <=> CHFO + H""", + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + O <=> CHFO + H""", ) entry( index = 291, label = "CHF2 + O <=> CF2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + O <=> CF2O + H""", + kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + O <=> CF2O + H""", ) entry( index = 292, label = "CF3 + O <=> CF2O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + O <=> CF2O + F""", + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 + O <=> CF2O + F""", ) entry( index = 293, label = "CH2F + OH <=> CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + OH <=> CH2O + HF""", + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + OH <=> CH2O + HF""", ) entry( index = 294, label = "CHF2 + OH <=> CHFO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + OH <=> CHFO + HF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + OH <=> CHFO + HF""", ) entry( index = 295, label = "CF3 + OH <=> CF2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + OH <=> CF2O + HF""", + kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 + OH <=> CF2O + HF""", ) entry( @@ -2404,8 +2404,8 @@ label = "CH2F + HO2 => CHFO + OH + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + HO2 => CHFO + OH + H""", + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + HO2 => CHFO + OH + H""", ) entry( @@ -2413,56 +2413,56 @@ label = "CHF2 + HO2 => CF2O + OH + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + HO2 => CF2O + OH + H""", + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + HO2 => CF2O + OH + H""", ) entry( index = 298, label = "CF3 + HO2 <=> CF3O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", ) entry( index = 299, label = "CH2F + HO2 <=> CH3F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + HO2 <=> CH3F + O2""", + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + HO2 <=> CH3F + O2""", ) entry( index = 300, label = "CHF2 + HO2 <=> CH2F2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + HO2 <=> CH2F2 + O2""", + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + HO2 <=> CH2F2 + O2""", ) entry( index = 301, label = "CF3 + HO2 <=> CHF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + HO2 <=> CHF3 + O2""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CHF3 + O2""", ) entry( index = 302, label = "CF3O <=> CF2O + F", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = u"""The chemkin file reaction is CF3O <=> CF2O + F""", + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3O <=> CF2O + F""", ) entry( index = 303, label = "CF3O + H <=> CF2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + H <=> CF2O + HF""", + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3O + H <=> CF2O + HF""", ) entry( @@ -2470,8 +2470,8 @@ label = "CF3O + H2 => CF2O + HF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + H2 => CF2O + HF + H""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3O + H2 => CF2O + HF + H""", ) entry( @@ -2479,8 +2479,8 @@ label = "CF3O + H2O => CF2O + HF + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5.13e+10,'cm^3/(mol*s)'), n=1.4, Ea=(6220,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + H2O => CF2O + HF + OH""", + kinetics = Arrhenius(A=(5.13e+10,'cm^3/(mol*s)'), n=1.4, Ea=(6220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3O + H2O => CF2O + HF + OH""", ) entry( @@ -2488,8 +2488,8 @@ label = "CF3O + CH4 => CF2O + HF + CH3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.7e+12,'cm^3/(mol*s)'), n=0, Ea=(3200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + CH4 => CF2O + HF + CH3""", + kinetics = Arrhenius(A=(2.7e+12,'cm^3/(mol*s)'), n=0, Ea=(3200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3O + CH4 => CF2O + HF + CH3""", ) entry( @@ -2497,8 +2497,8 @@ label = "CF3O + C2H6 => CF2O + HF + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.81e+12,'cm^3/(mol*s)'), n=0, Ea=(1280,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + C2H6 => CF2O + HF + C2H5""", + kinetics = Arrhenius(A=(6.81e+12,'cm^3/(mol*s)'), n=0, Ea=(1280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H6 => CF2O + HF + C2H5""", ) entry( @@ -2506,8 +2506,8 @@ label = "CF3O + C2H4 => CF2O + HF + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + C2H4 => CF2O + HF + C2H3""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H4 => CF2O + HF + C2H3""", ) entry( @@ -2515,8 +2515,8 @@ label = "CF3O + C2H2 => CF2O + CH2CF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + C2H2 => CF2O + CH2CF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3O + C2H2 => CF2O + CH2CF""", ) entry( @@ -2524,8 +2524,8 @@ label = "CF3O + CH2O => CF2O + HF + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + CH2O => CF2O + HF + HCO""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3O + CH2O => CF2O + HF + HCO""", ) entry( @@ -2533,264 +2533,264 @@ label = "CF3O + HCO => CF2O + HF + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + HCO => CF2O + HF + CO""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3O + HCO => CF2O + HF + CO""", ) entry( index = 312, label = "CF3O + F <=> F2 + CF2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + F <=> F2 + CF2O""", + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3O + F <=> F2 + CF2O""", ) entry( index = 313, label = "CHF + O2 <=> CHFO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + O2 <=> CHFO + O""", + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + O2 <=> CHFO + O""", ) entry( index = 314, label = "CF2 + O2 <=> CF2O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + O2 <=> CF2O + O""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2 + O2 <=> CF2O + O""", ) entry( index = 315, label = "CHF + O <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + O <=> CO + HF""", + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + O <=> CO + HF""", ) entry( index = 316, label = "CF2 + O <=> CFO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + O <=> CFO + F""", + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2 + O <=> CFO + F""", ) entry( index = 317, label = "CHF + OH <=> CHFO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + OH <=> CHFO + H""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + OH <=> CHFO + H""", ) entry( index = 318, label = "CF2 + OH <=> CF2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + OH <=> CF2O + H""", + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2 + OH <=> CF2O + H""", ) entry( index = 319, label = "CHF + OH <=> HCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + OH <=> HCO + HF""", + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + OH <=> HCO + HF""", ) entry( index = 320, label = "CF2 + OH <=> CFO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + OH <=> CFO + HF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2 + OH <=> CFO + HF""", ) entry( index = 321, label = "CHF + HO2 <=> CHFO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + HO2 <=> CHFO + OH""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + HO2 <=> CHFO + OH""", ) entry( index = 322, label = "CF2 + HO2 <=> CF2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + HO2 <=> CF2O + OH""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CF2O + OH""", ) entry( index = 323, label = "CHF + HO2 <=> CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + HO2 <=> CH2F + O2""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + HO2 <=> CH2F + O2""", ) entry( index = 324, label = "CF2 + HO2 <=> CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + HO2 <=> CHF2 + O2""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CHF2 + O2""", ) entry( index = 325, label = "CHF + H2O <=> CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + H2O <=> CH2O + HF""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + H2O <=> CH2O + HF""", ) entry( index = 326, label = "CF2 + H2O <=> CHFO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + H2O <=> CHFO + HF""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2 + H2O <=> CHFO + HF""", ) entry( index = 327, label = "CF2 <=> CF + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CF2 <=> CF + F""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2 <=> CF + F""", ) entry( index = 328, label = "CHF + H <=> CH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + H <=> CH + HF""", + kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + H <=> CH + HF""", ) entry( index = 329, label = "CHF + H <=> CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + H <=> CF + H2""", + kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + H <=> CF + H2""", ) entry( index = 330, label = "CF2 + H <=> CF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + H <=> CF + HF""", + kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2 + H <=> CF + HF""", ) entry( index = 331, label = "CH2O + CHF <=> HCO + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2O + CHF <=> HCO + CH2F""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2O + CHF <=> HCO + CH2F""", ) entry( index = 332, label = "CH2O + CHF <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2O + CHF <=> CH2CO + HF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2O + CHF <=> CH2CO + HF""", ) entry( index = 333, label = "CH2O + CF2 <=> HCO + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2O + CF2 <=> HCO + CHF2""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2O + CF2 <=> HCO + CHF2""", ) entry( index = 334, label = "CH2O + CF2 <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2O + CF2 <=> CHFCO + HF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2O + CF2 <=> CHFCO + HF""", ) entry( index = 335, label = "HCO + CHF <=> CO + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + CHF <=> CO + CH2F""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCO + CHF <=> CO + CH2F""", ) entry( index = 336, label = "HCO + CF2 <=> CO + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + CF2 <=> CO + CHF2""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCO + CF2 <=> CO + CHF2""", ) entry( index = 337, label = "CH2(S) + HF <=> CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + HF <=> CHF + H2""", + kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + HF <=> CHF + H2""", ) entry( index = 338, label = "CHF + HF <=> CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + HF <=> CF2 + H2""", + kinetics = Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + HF <=> CF2 + H2""", ) entry( index = 339, label = "CF + O2 <=> CFO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + O2 <=> CFO + O""", + kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + O2 <=> CFO + O""", ) entry( index = 340, label = "CF + H2O <=> CHFO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + H2O <=> CHFO + H""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + H2O <=> CHFO + H""", ) entry( index = 341, label = "CF + H <=> C + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + H <=> C + HF""", + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + H <=> C + HF""", ) entry( index = 342, label = "CF + O <=> CO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + O <=> CO + F""", + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + O <=> CO + F""", ) entry( index = 343, label = "CF + OH <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + OH <=> CO + HF""", + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + OH <=> CO + HF""", ) entry( @@ -2798,8 +2798,8 @@ label = "CF + HO2 => CFO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + HO2 => CFO + OH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + HO2 => CFO + OH""", ) entry( @@ -2807,8 +2807,8 @@ label = "CF + CH3 => CH2CF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + CH3 => CH2CF + H""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + CH3 => CH2CF + H""", ) entry( @@ -2816,8 +2816,8 @@ label = "CF + C2H3 => C2HF + CH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + C2H3 => C2HF + CH2""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + C2H3 => C2HF + CH2""", ) entry( @@ -2825,8 +2825,8 @@ label = "CF + CH2 => C2HF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + CH2 => C2HF + H""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + CH2 => C2HF + H""", ) entry( @@ -2834,8 +2834,8 @@ label = "CF + CH2(S) => C2HF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + CH2(S) => C2HF + H""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + CH2(S) => C2HF + H""", ) entry( @@ -2843,8 +2843,8 @@ label = "CF + CH4 => CH2CHF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + CH4 => CH2CHF + H""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + CH4 => CH2CHF + H""", ) entry( @@ -2852,8 +2852,8 @@ label = "CF + C2H4 => C2H2 + CH2F", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + C2H4 => C2H2 + CH2F""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + C2H4 => C2H2 + CH2F""", ) entry( @@ -2861,8 +2861,8 @@ label = "CF + CH2O => CHF + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + CH2O => CHF + HCO""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + CH2O => CHF + HCO""", ) entry( @@ -2870,48 +2870,48 @@ label = "CF + HCO => CHF + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + HCO => CHF + CO""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + HCO => CHF + CO""", ) entry( index = 353, label = "CH + HF <=> CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH + HF <=> CF + H2""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH + HF <=> CF + H2""", ) entry( index = 354, label = "CF3O + CO <=> CO2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", + kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", ) entry( index = 355, label = "CHFO <=> CO + HF", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = u"""The chemkin file reaction is CHFO <=> CO + HF""", + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFO <=> CO + HF""", ) entry( index = 356, label = "CFO + F <=> CF2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + F <=> CF2O""", + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFO + F <=> CF2O""", ) entry( index = 357, label = "CHFO + H <=> CFO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFO + H <=> CFO + H2""", + kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFO + H <=> CFO + H2""", ) entry( @@ -2919,8 +2919,8 @@ label = "CF2O + H <=> CFO + HF", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+09,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CF2O + H <=> CFO + HF""", + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.2e+09,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2O + H <=> CFO + HF""", ) entry( @@ -2928,24 +2928,24 @@ label = "CF2O + H2O => CO2 + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2O + H2O => CO2 + HF + HF""", + kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2O + H2O => CO2 + HF + HF""", ) entry( index = 360, label = "CHFO + O <=> CFO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFO + O <=> CFO + OH""", + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFO + O <=> CFO + OH""", ) entry( index = 361, label = "CHFO + OH <=> CFO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.83e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFO + OH <=> CFO + H2O""", + kinetics = Arrhenius(A=(2.83e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFO + OH <=> CFO + H2O""", ) entry( @@ -2953,88 +2953,88 @@ label = "CF2O + OH => CO2 + F + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2O + OH => CO2 + F + HF""", + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2O + OH => CO2 + F + HF""", ) entry( index = 363, label = "CFO + H2O2 <=> CHFO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + H2O2 <=> CHFO + HO2""", + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFO + H2O2 <=> CHFO + HO2""", ) entry( index = 364, label = "CHFO + CH3 <=> CFO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFO + CH3 <=> CFO + CH4""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFO + CH3 <=> CFO + CH4""", ) entry( index = 365, label = "CHFO + CH2F <=> CFO + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFO + CH2F <=> CFO + CH3F""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFO + CH2F <=> CFO + CH3F""", ) entry( index = 366, label = "CHFO + CHF2 <=> CFO + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFO + CHF2 <=> CFO + CH2F2""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFO + CHF2 <=> CFO + CH2F2""", ) entry( index = 367, label = "CHFO + CF3 <=> CFO + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFO + CF3 <=> CFO + CHF3""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFO + CF3 <=> CFO + CHF3""", ) entry( index = 368, label = "CHFO + C2H3 <=> CFO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFO + C2H3 <=> CFO + C2H4""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFO + C2H3 <=> CFO + C2H4""", ) entry( index = 369, label = "CO + F <=> CFO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 18.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CO + F <=> CFO""", + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 18.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CO + F <=> CFO""", ) entry( index = 370, label = "CFO + H <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + H <=> CO + HF""", + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFO + H <=> CO + HF""", ) entry( index = 371, label = "CFO + O <=> CO2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + O <=> CO2 + F""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFO + O <=> CO2 + F""", ) entry( index = 372, label = "CFO + OH <=> CO2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + OH <=> CO2 + HF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFO + OH <=> CO2 + HF""", ) entry( @@ -3042,688 +3042,688 @@ label = "CFO + HO2 => CO2 + F + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + HO2 => CO2 + F + OH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFO + HO2 => CO2 + F + OH""", ) entry( index = 374, label = "CFO + CH3 <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + CH3 <=> CH2CO + HF""", + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFO + CH3 <=> CH2CO + HF""", ) entry( index = 375, label = "CFO + CH2F <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + CH2F <=> CHFCO + HF""", + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFO + CH2F <=> CHFCO + HF""", ) entry( index = 376, label = "CFO + CFO <=> CO + CF2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + CFO <=> CO + CF2O""", + kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFO + CFO <=> CO + CF2O""", ) entry( index = 377, label = "CFO + CHF2 <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + CHF2 <=> CF2CO + HF""", + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFO + CHF2 <=> CF2CO + HF""", ) entry( index = 378, label = "CFO + CF2 <=> CF3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + CF2 <=> CF3 + CO""", + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFO + CF2 <=> CF3 + CO""", ) entry( index = 379, label = "CH3-CH2F <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.83e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+68,'cm^3/(mol*s)'), n=-14.94, Ea=(75710,'cal/mol'), T0=(1,'K')), alpha=0.652, T3=(10,'K'), T1=(1496,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CH3-CH2F <=> C2H4 + HF""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.83e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+68,'cm^3/(mol*s)'), n=-14.94, Ea=(75710,'cal/mol'), T0=(1,'K')), alpha=0.652, T3=(10,'K'), T1=(1496,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CH3-CH2F <=> C2H4 + HF""", ) entry( index = 380, label = "CH3-CHF2 <=> CH2CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 <=> CH2CHF + HF""", + kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 <=> CH2CHF + HF""", ) entry( index = 381, label = "CH3-CF3 <=> CH2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF3 <=> CH2CF2 + HF""", + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 <=> CH2CF2 + HF""", ) entry( index = 382, label = "CH2F-CH2F <=> CH2CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2F <=> CH2CHF + HF""", + kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F <=> CH2CHF + HF""", ) entry( index = 383, label = "CH2F-CHF2 <=> CHFCHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 <=> CHFCHF[Z] + HF""", + kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CHFCHF[Z] + HF""", ) entry( index = 384, label = "CH2F-CHF2 <=> CH2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 <=> CH2CF2 + HF""", + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CH2CF2 + HF""", ) entry( index = 385, label = "CH2F-CF3 <=> CHFCF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF3 <=> CHFCF2 + HF""", + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 <=> CHFCF2 + HF""", ) entry( index = 386, label = "CHF2-CHF2 <=> CHFCF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF2 <=> CHFCF2 + HF""", + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 <=> CHFCF2 + HF""", ) entry( index = 387, label = "CHF2-CF3 <=> CF2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 <=> CF2CF2 + HF""", + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 <=> CF2CF2 + HF""", ) entry( index = 388, label = "CH2F-CH2 + H <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.44e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(1730,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + H <=> C2H4 + HF""", + kinetics = Arrhenius(A=(1.44e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(1730,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> C2H4 + HF""", ) entry( index = 389, label = "CH3-CHF + H <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + H <=> C2H4 + HF""", + kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> C2H4 + HF""", ) entry( index = 390, label = "CH2F-CHF + H <=> CH2CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.06e+23,'cm^3/(mol*s)'), n=-3.23, Ea=(2280,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + H <=> CH2CHF + HF""", + kinetics = Arrhenius(A=(2.06e+23,'cm^3/(mol*s)'), n=-3.23, Ea=(2280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2CHF + HF""", ) entry( index = 391, label = "CHF2-CH2 + H <=> CH2CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH2CHF + HF""", + kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH2CHF + HF""", ) entry( index = 392, label = "CH3-CF2 + H <=> CH2CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + H <=> CH2CHF + HF""", + kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH2CHF + HF""", ) entry( index = 393, label = "CHF2-CHF + H <=> CHFCHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.86e+20,'cm^3/(mol*s)'), n=-2.29, Ea=(1750,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + H <=> CHFCHF[Z] + HF""", + kinetics = Arrhenius(A=(1.86e+20,'cm^3/(mol*s)'), n=-2.29, Ea=(1750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CHFCHF[Z] + HF""", ) entry( index = 394, label = "CHF2-CHF + H <=> CH2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + H <=> CH2CF2 + HF""", + kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2CF2 + HF""", ) entry( index = 395, label = "CH2F-CF2 + H <=> CHFCHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CHFCHF[Z] + HF""", + kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHFCHF[Z] + HF""", ) entry( index = 396, label = "CH2F-CF2 + H <=> CH2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CH2CF2 + HF""", + kinetics = Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2CF2 + HF""", ) entry( index = 397, label = "CF3-CH2 + H <=> CH2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + H <=> CH2CF2 + HF""", + kinetics = Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH2CF2 + HF""", ) entry( index = 398, label = "CF3-CHF + H <=> CHFCF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + H <=> CHFCF2 + HF""", + kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CHFCF2 + HF""", ) entry( index = 399, label = "CHF2-CF2 + H <=> CHFCF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + H <=> CHFCF2 + HF""", + kinetics = Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHFCF2 + HF""", ) entry( index = 400, label = "CF3-CF2 + H <=> CF2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + H <=> CF2CF2 + HF""", + kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CF2CF2 + HF""", ) entry( index = 401, label = "CH2F-CH2 + H <=> CH3 + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + H <=> CH3 + CH2F""", + kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3 + CH2F""", ) entry( index = 402, label = "CH3-CHF + H <=> CH3 + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + H <=> CH3 + CH2F""", + kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3 + CH2F""", ) entry( index = 403, label = "CH2F-CHF + H <=> CH2F + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + H <=> CH2F + CH2F""", + kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F + CH2F""", ) entry( index = 404, label = "CHF2-CH2 + H <=> CH3 + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", + kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", ) entry( index = 405, label = "CH3-CF2 + H <=> CH3 + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", ) entry( index = 406, label = "CHF2-CHF + H <=> CH2F + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + H <=> CH2F + CHF2""", + kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F + CHF2""", ) entry( index = 407, label = "CH2F-CF2 + H <=> CH2F + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CH2F + CHF2""", + kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F + CHF2""", ) entry( index = 408, label = "CF3-CH2 + H <=> CH3 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + H <=> CH3 + CF3""", + kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3 + CF3""", ) entry( index = 409, label = "CF3-CHF + H <=> CF3 + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", + kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", ) entry( index = 410, label = "CHF2-CF2 + H <=> CHF2 + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + H <=> CHF2 + CHF2""", + kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2 + CHF2""", ) entry( index = 411, label = "CF3-CF2 + H <=> CHF2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + H <=> CHF2 + CF3""", + kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2 + CF3""", ) entry( index = 412, label = "CH2F-CH2 + H <=> CH3-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + H <=> CH3-CH2F""", + kinetics = Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CH2F""", ) entry( index = 413, label = "CH3-CHF + H <=> CH3-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + H <=> CH3-CH2F""", + kinetics = Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3-CH2F""", ) entry( index = 414, label = "CH2F-CHF + H <=> CH2F-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + H <=> CH2F-CH2F""", + kinetics = Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F-CH2F""", ) entry( index = 415, label = "CHF2-CH2 + H <=> CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH3-CHF2""", + kinetics = Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CHF2""", ) entry( index = 416, label = "CH3-CF2 + H <=> CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + H <=> CH3-CHF2""", + kinetics = Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3-CHF2""", ) entry( index = 417, label = "CHF2-CHF + H <=> CH2F-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + H <=> CH2F-CHF2""", + kinetics = Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F-CHF2""", ) entry( index = 418, label = "CH2F-CF2 + H <=> CH2F-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CH2F-CHF2""", + kinetics = Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F-CHF2""", ) entry( index = 419, label = "CF3-CH2 + H <=> CH3-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + H <=> CH3-CF3""", + kinetics = Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3-CF3""", ) entry( index = 420, label = "CHF2-CF2 + H <=> CHF2-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + H <=> CHF2-CHF2""", + kinetics = Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2-CHF2""", ) entry( index = 421, label = "CF3-CF2 + H <=> CHF2-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + H <=> CHF2-CF3""", + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2-CF3""", ) entry( index = 422, label = "CH3 + CH2F <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CH2F <=> C2H4 + HF""", + kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> C2H4 + HF""", ) entry( index = 423, label = "CH2F + CH2F <=> CH2CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CH2F <=> CH2CHF + HF""", + kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2CHF + HF""", ) entry( index = 424, label = "CH3 + CHF2 <=> CH2CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CHF2 <=> CH2CHF + HF""", + kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH2CHF + HF""", ) entry( index = 425, label = "CH2F + CHF2 <=> CHFCHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CHF2 <=> CHFCHF[Z] + HF""", + kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CHFCHF[Z] + HF""", ) entry( index = 426, label = "CH2F + CHF2 <=> CH2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CHF2 <=> CH2CF2 + HF""", + kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2CF2 + HF""", ) entry( index = 427, label = "CH3 + CF3 <=> CH2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CF3 <=> CH2CF2 + HF""", + kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH2CF2 + HF""", ) entry( index = 428, label = "CHF2 + CHF2 <=> CHFCF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CHF2 <=> CHFCF2 + HF""", + kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHFCF2 + HF""", ) entry( index = 429, label = "CHF2 + CF3 <=> CF2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CF3 <=> CF2CF2 + HF""", + kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CF2CF2 + HF""", ) entry( index = 430, label = "C2H5 + CH2F <=> C3H6 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H5 + CH2F <=> C3H6 + HF""", + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2H5 + CH2F <=> C3H6 + HF""", ) entry( index = 431, label = "CHF2 + CH3 <=> CH4 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CH3 <=> CH4 + CF2""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH3 <=> CH4 + CF2""", ) entry( index = 432, label = "CH3 + CH2F <=> CH3-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CH2F <=> CH3-CH2F""", + kinetics = Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH3-CH2F""", ) entry( index = 433, label = "CH2F + CH2F <=> CH2F-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CH2F <=> CH2F-CH2F""", + kinetics = Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2F-CH2F""", ) entry( index = 434, label = "CH3 + CHF2 <=> CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CHF2 <=> CH3-CHF2""", + kinetics = Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH3-CHF2""", ) entry( index = 435, label = "CH2F + CHF2 <=> CH2F-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CHF2 <=> CH2F-CHF2""", + kinetics = Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2F-CHF2""", ) entry( index = 436, label = "CH3 + CF3 <=> CH3-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CF3 <=> CH3-CF3""", + kinetics = Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH3-CF3""", ) entry( index = 437, label = "CHF2 + CHF2 <=> CHF2-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CHF2 <=> CHF2-CHF2""", + kinetics = Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF2-CHF2""", ) entry( index = 438, label = "CHF2 + CF3 <=> CHF2-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CF3 <=> CHF2-CF3""", + kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CHF2-CF3""", ) entry( index = 439, label = "CF3 + CF3 <=> CF3-CF3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'O=C=O': 2.0, 'CC': 3.0, 'O': 6.0, '[H][H]': 2.0, '[C-]#[O+]': 1.5, '[Ar]': 0.7}), - shortDesc = u"""The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + shortDesc = """The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", ) entry( index = 440, label = "CH2F-CH2 + H <=> CH3-CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + H <=> CH3-CHF + H""", + kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CHF + H""", ) entry( index = 441, label = "CHF2-CH2 + H <=> CH3-CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", + kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", ) entry( index = 442, label = "CH2F-CF2 + H <=> CHF2-CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H <=> CHF2-CHF + H""", + kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF2-CHF + H""", ) entry( index = 443, label = "CF3-CF3 + H <=> CF3-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF3 + H <=> CF3-CF2 + HF""", + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF3 + H <=> CF3-CF2 + HF""", ) entry( index = 444, label = "CH3F + CH2(S) <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + CH2(S) <=> C2H4 + HF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3F + CH2(S) <=> C2H4 + HF""", ) entry( index = 445, label = "CH2F2 + CH2(S) <=> CH2CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + CH2(S) <=> CH2CHF + HF""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CH2(S) <=> CH2CHF + HF""", ) entry( index = 446, label = "CHF3 + CH2(S) <=> CH2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF3 + CH2(S) <=> CH2CF2 + HF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CH2(S) <=> CH2CF2 + HF""", ) entry( index = 447, label = "CF4 + CH2(S) <=> CHFCF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF4 + CH2(S) <=> CHFCF2 + HF""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF4 + CH2(S) <=> CHFCF2 + HF""", ) entry( index = 448, label = "CH4 + CHF <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH4 + CHF <=> C2H4 + HF""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH4 + CHF <=> C2H4 + HF""", ) entry( index = 449, label = "CH3F + CHF <=> CH2CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + CHF <=> CH2CHF + HF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3F + CHF <=> CH2CHF + HF""", ) entry( index = 450, label = "CH2F2 + CHF <=> CH2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + CHF <=> CH2CF2 + HF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CH2CF2 + HF""", ) entry( index = 451, label = "CH2F2 + CHF <=> CHFCHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + CHF <=> CHFCHF[Z] + HF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CHFCHF[Z] + HF""", ) entry( index = 452, label = "CHF3 + CHF <=> CHFCF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF3 + CHF <=> CHFCF2 + HF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CHF <=> CHFCF2 + HF""", ) entry( index = 453, label = "CF4 + CHF <=> CF2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF4 + CHF <=> CF2CF2 + HF""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF4 + CHF <=> CF2CF2 + HF""", ) entry( index = 454, label = "CH4 + CF2 <=> CH2CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH4 + CF2 <=> CH2CHF + HF""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH4 + CF2 <=> CH2CHF + HF""", ) entry( index = 455, label = "CH3F + CF2 <=> CH2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + CF2 <=> CH2CF2 + HF""", + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CH2CF2 + HF""", ) entry( index = 456, label = "CH3F + CF2 <=> CHFCHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + CF2 <=> CHFCHF[Z] + HF""", + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CHFCHF[Z] + HF""", ) entry( index = 457, label = "CH2F2 + CF2 <=> CHFCF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + CF2 <=> CHFCF2 + HF""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + CF2 <=> CHFCF2 + HF""", ) entry( index = 458, label = "CHF3 + CF2 <=> CF2CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF3 + CF2 <=> CF2CF2 + HF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF3 + CF2 <=> CF2CF2 + HF""", ) entry( @@ -3731,600 +3731,600 @@ label = "CF4 + CF2 => CF3-CF3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF4 + CF2 => CF3-CF3""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF4 + CF2 => CF3-CF3""", ) entry( index = 460, label = "CH3 + CH2F <=> CH4 + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CH2F <=> CH4 + CHF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH4 + CHF""", ) entry( index = 461, label = "CH2F + CH2F <=> CH3F + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CH2F <=> CH3F + CHF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH3F + CHF""", ) entry( index = 462, label = "CHF2 + CH2F <=> CH2F2 + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CH2F <=> CH2F2 + CHF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2F <=> CH2F2 + CHF""", ) entry( index = 463, label = "CF3 + CH2F <=> CHF3 + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + CH2F <=> CHF3 + CHF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 + CH2F <=> CHF3 + CHF""", ) entry( index = 464, label = "CH2F + CHF2 <=> CH3F + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CHF2 <=> CH3F + CF2""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH3F + CF2""", ) entry( index = 465, label = "CHF2 + CHF2 <=> CH2F2 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CHF2 <=> CH2F2 + CF2""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CH2F2 + CF2""", ) entry( index = 466, label = "CF3 + CHF2 <=> CHF3 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + CHF2 <=> CHF3 + CF2""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 + CHF2 <=> CHF3 + CF2""", ) entry( index = 467, label = "CH3-CH2F + H <=> CH2F-CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + H <=> CH2F-CH2 + H2""", + kinetics = Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH2F-CH2 + H2""", ) entry( index = 468, label = "CH3-CH2F + O <=> CH2F-CH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + O <=> CH2F-CH2 + OH""", + kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH2F-CH2 + OH""", ) entry( index = 469, label = "CH3-CH2F + OH <=> CH2F-CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(223,'cm^3/(mol*s)'), n=3.58, Ea=(1040,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + OH <=> CH2F-CH2 + H2O""", + kinetics = Arrhenius(A=(223,'cm^3/(mol*s)'), n=3.58, Ea=(1040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH2F-CH2 + H2O""", ) entry( index = 470, label = "CH3-CH2F + H <=> CH3-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + H <=> CH3-CHF + H2""", + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH3-CHF + H2""", ) entry( index = 471, label = "CH3-CH2F + O <=> CH3-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + O <=> CH3-CHF + OH""", + kinetics = Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH3-CHF + OH""", ) entry( index = 472, label = "CH3-CH2F + OH <=> CH3-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(19400,'cm^3/(mol*s)'), n=2.85, Ea=(250,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + OH <=> CH3-CHF + H2O""", + kinetics = Arrhenius(A=(19400,'cm^3/(mol*s)'), n=2.85, Ea=(250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH3-CHF + H2O""", ) entry( index = 473, label = "CH3-CHF2 + H <=> CHF2-CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + H <=> CHF2-CH2 + H2""", + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CHF2-CH2 + H2""", ) entry( index = 474, label = "CH3-CHF2 + O <=> CHF2-CH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + O <=> CHF2-CH2 + OH""", + kinetics = Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CHF2-CH2 + OH""", ) entry( index = 475, label = "CH3-CHF2 + OH <=> CHF2-CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + OH <=> CHF2-CH2 + H2O""", + kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CHF2-CH2 + H2O""", ) entry( index = 476, label = "CH3-CHF2 + H <=> CH3-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + H <=> CH3-CF2 + H2""", + kinetics = Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CH3-CF2 + H2""", ) entry( index = 477, label = "CH3-CHF2 + O <=> CH3-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + O <=> CH3-CF2 + OH""", + kinetics = Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CH3-CF2 + OH""", ) entry( index = 478, label = "CH3-CHF2 + OH <=> CH3-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + OH <=> CH3-CF2 + H2O""", + kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CH3-CF2 + H2O""", ) entry( index = 479, label = "CH3-CF3 + H <=> CF3-CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF3 + H <=> CF3-CH2 + H2""", + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + H <=> CF3-CH2 + H2""", ) entry( index = 480, label = "CH3-CF3 + O <=> CF3-CH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF3 + O <=> CF3-CH2 + OH""", + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + O <=> CF3-CH2 + OH""", ) entry( index = 481, label = "CH3-CF3 + OH <=> CF3-CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF3 + OH <=> CF3-CH2 + H2O""", + kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + OH <=> CF3-CH2 + H2O""", ) entry( index = 482, label = "CH2F-CH2F + H <=> CH2F-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2F + H <=> CH2F-CHF + H2""", + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + H <=> CH2F-CHF + H2""", ) entry( index = 483, label = "CH2F-CH2F + O <=> CH2F-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2F + O <=> CH2F-CHF + OH""", + kinetics = Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + O <=> CH2F-CHF + OH""", ) entry( index = 484, label = "CH2F-CH2F + OH <=> CH2F-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2F + OH <=> CH2F-CHF + H2O""", + kinetics = Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + OH <=> CH2F-CHF + H2O""", ) entry( index = 485, label = "CH2F-CHF2 + H <=> CHF2-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + H <=> CHF2-CHF + H2""", + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CHF2-CHF + H2""", ) entry( index = 486, label = "CH2F-CHF2 + O <=> CHF2-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + O <=> CHF2-CHF + OH""", + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CHF2-CHF + OH""", ) entry( index = 487, label = "CH2F-CHF2 + OH <=> CHF2-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + OH <=> CHF2-CHF + H2O""", + kinetics = Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CHF2-CHF + H2O""", ) entry( index = 488, label = "CH2F-CHF2 + H <=> CH2F-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + H <=> CH2F-CF2 + H2""", + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CH2F-CF2 + H2""", ) entry( index = 489, label = "CH2F-CHF2 + O <=> CH2F-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + O <=> CH2F-CF2 + OH""", + kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CH2F-CF2 + OH""", ) entry( index = 490, label = "CH2F-CHF2 + OH <=> CH2F-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + OH <=> CH2F-CF2 + H2O""", + kinetics = Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CH2F-CF2 + H2O""", ) entry( index = 491, label = "CH2F-CF3 + H <=> CF3-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF3 + H <=> CF3-CHF + H2""", + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + H <=> CF3-CHF + H2""", ) entry( index = 492, label = "CH2F-CF3 + O <=> CF3-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF3 + O <=> CF3-CHF + OH""", + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + O <=> CF3-CHF + OH""", ) entry( index = 493, label = "CH2F-CF3 + OH <=> CF3-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF3 + OH <=> CF3-CHF + H2O""", + kinetics = Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + OH <=> CF3-CHF + H2O""", ) entry( index = 494, label = "CHF2-CHF2 + H <=> CHF2-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + H <=> CHF2-CF2 + H2""", + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + H <=> CHF2-CF2 + H2""", ) entry( index = 495, label = "CHF2-CHF2 + O <=> CHF2-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + O <=> CHF2-CF2 + OH""", + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + O <=> CHF2-CF2 + OH""", ) entry( index = 496, label = "CHF2-CHF2 + OH <=> CHF2-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + OH <=> CHF2-CF2 + H2O""", + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + OH <=> CHF2-CF2 + H2O""", ) entry( index = 497, label = "CHF2-CF3 + H <=> CF3-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 + H <=> CF3-CF2 + H2""", + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + H <=> CF3-CF2 + H2""", ) entry( index = 498, label = "CHF2-CF3 + O <=> CF3-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 + O <=> CF3-CF2 + OH""", + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + O <=> CF3-CF2 + OH""", ) entry( index = 499, label = "CHF2-CF3 + OH <=> CF3-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 + OH <=> CF3-CF2 + H2O""", + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + OH <=> CF3-CF2 + H2O""", ) entry( index = 500, label = "CH3-CHF + H2O2 <=> CH3-CH2F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + H2O2 <=> CH3-CH2F + HO2""", + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + H2O2 <=> CH3-CH2F + HO2""", ) entry( index = 501, label = "CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2""", + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2""", ) entry( index = 502, label = "CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2""", + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2""", ) entry( index = 503, label = "CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2""", + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2""", ) entry( index = 504, label = "CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2""", + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2""", ) entry( index = 505, label = "CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2""", + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2""", ) entry( index = 506, label = "CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2""", + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2""", ) entry( index = 507, label = "CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2""", + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2""", ) entry( index = 508, label = "CF3-CH2 + H2O2 <=> CH3-CF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + H2O2 <=> CH3-CF3 + HO2""", + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + H2O2 <=> CH3-CF3 + HO2""", ) entry( index = 509, label = "CF3-CHF + H2O2 <=> CH2F-CF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + H2O2 <=> CH2F-CF3 + HO2""", + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + H2O2 <=> CH2F-CF3 + HO2""", ) entry( index = 510, label = "CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2""", + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2""", ) entry( index = 511, label = "CH3-CH2F + CH3 <=> CH2F-CH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + CH3 <=> CH2F-CH2 + CH4""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH2F-CH2 + CH4""", ) entry( index = 512, label = "CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4""", ) entry( index = 513, label = "CH3-CH2F + CH3 <=> CH3-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + CH3 <=> CH3-CHF + CH4""", + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH3-CHF + CH4""", ) entry( index = 514, label = "CH3-CH2F + C2H3 <=> CH3-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + C2H3 <=> CH3-CHF + C2H4""", + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH3-CHF + C2H4""", ) entry( index = 515, label = "CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4""", ) entry( index = 516, label = "CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4""", ) entry( index = 517, label = "CH3-CHF2 + CH3 <=> CH3-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CH3 <=> CH3-CF2 + CH4""", + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CH3-CF2 + CH4""", ) entry( index = 518, label = "CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4""", + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4""", ) entry( index = 519, label = "CH3-CF3 + CH3 <=> CF3-CH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF3 + CH3 <=> CF3-CH2 + CH4""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + CH3 <=> CF3-CH2 + CH4""", ) entry( index = 520, label = "CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4""", ) entry( index = 521, label = "CH2F-CH2F + CH3 <=> CH2F-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2F + CH3 <=> CH2F-CHF + CH4""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + CH3 <=> CH2F-CHF + CH4""", ) entry( index = 522, label = "CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4""", ) entry( index = 523, label = "CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4""", ) entry( index = 524, label = "CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4""", ) entry( index = 525, label = "CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4""", + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4""", ) entry( index = 526, label = "CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4""", + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4""", ) entry( index = 527, label = "CH2F-CF3 + CH3 <=> CF3-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF3 + CH3 <=> CF3-CHF + CH4""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CH3 <=> CF3-CHF + CH4""", ) entry( index = 528, label = "CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4""", ) entry( index = 529, label = "CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4""", ) entry( index = 530, label = "CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4""", ) entry( index = 531, label = "CHF2-CF3 + CH3 <=> CF3-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 + CH3 <=> CF3-CF2 + CH4""", + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3 <=> CF3-CF2 + CH4""", ) entry( index = 532, label = "CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4""", + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4""", ) entry( index = 533, label = "CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6""", + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6""", ) entry( @@ -4332,360 +4332,360 @@ label = "CHF2-CF3 + C3H7 <=> CF3-CF2 + C3H8", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 + C3H7 <=> CF3-CF2 + C3H8""", + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + C3H7 <=> CF3-CF2 + C3H8""", ) entry( index = 535, label = "CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F""", ) entry( index = 536, label = "CH3-CH2F + CH2F <=> CH3-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + CH2F <=> CH3-CHF + CH3F""", + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH3-CHF + CH3F""", ) entry( index = 537, label = "CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F""", ) entry( index = 538, label = "CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F""", + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F""", ) entry( index = 539, label = "CH3-CF3 + CH2F <=> CF3-CH2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF3 + CH2F <=> CF3-CH2 + CH3F""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + CH2F <=> CF3-CH2 + CH3F""", ) entry( index = 540, label = "CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F""", ) entry( index = 541, label = "CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F""", ) entry( index = 542, label = "CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F""", + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F""", ) entry( index = 543, label = "CH2F-CF3 + CH2F <=> CF3-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF3 + CH2F <=> CF3-CHF + CH3F""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CH2F <=> CF3-CHF + CH3F""", ) entry( index = 544, label = "CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F""", ) entry( index = 545, label = "CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F""", ) entry( index = 546, label = "CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2""", ) entry( index = 547, label = "CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2""", + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2""", ) entry( index = 548, label = "CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2""", ) entry( index = 549, label = "CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2""", + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2""", ) entry( index = 550, label = "CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2""", ) entry( index = 551, label = "CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2""", ) entry( index = 552, label = "CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2""", ) entry( index = 553, label = "CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2""", + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2""", ) entry( index = 554, label = "CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2""", ) entry( index = 555, label = "CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2""", ) entry( index = 556, label = "CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2""", ) entry( index = 557, label = "CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3""", + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3""", ) entry( index = 558, label = "CH3-CH2F + CF3 <=> CH3-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + CF3 <=> CH3-CHF + CHF3""", + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH3-CHF + CHF3""", ) entry( index = 559, label = "CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3""", + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3""", ) entry( index = 560, label = "CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3""", + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3""", ) entry( index = 561, label = "CH3-CF3 + CF3 <=> CF3-CH2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF3 + CF3 <=> CF3-CH2 + CHF3""", + kinetics = Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + CF3 <=> CF3-CH2 + CHF3""", ) entry( index = 562, label = "CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3""", + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3""", ) entry( index = 563, label = "CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3""", ) entry( index = 564, label = "CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3""", ) entry( index = 565, label = "CH2F-CF3 + CF3 <=> CF3-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF3 + CF3 <=> CF3-CHF + CHF3""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + CF3 <=> CF3-CHF + CHF3""", ) entry( index = 566, label = "CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3""", + kinetics = Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3""", ) entry( index = 567, label = "CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3""", + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3""", ) entry( index = 568, label = "CF3-CF3 + CF3 <=> CF4 + CF3-CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF3 + CF3 <=> CF4 + CF3-CF2""", + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF3 + CF3 <=> CF4 + CF3-CF2""", ) entry( index = 569, label = "CF3-CHF <=> CHFCF2 + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CF3-CHF <=> CHFCF2 + F""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF <=> CHFCF2 + F""", ) entry( index = 570, label = "CF3-CF2 <=> CF2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", ) entry( index = 571, label = "CH3-CHF + O2 <=> CH2CHF + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+18,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + O2 <=> CH2CHF + HO2""", + kinetics = Arrhenius(A=(2.56e+18,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O2 <=> CH2CHF + HO2""", ) entry( index = 572, label = "CH3-CF2 + O2 <=> CH2CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + O2 <=> CH2CF2 + HO2""", + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O2 <=> CH2CF2 + HO2""", ) entry( index = 573, label = "CH2F-CH2 + O2 <=> CH2CHF + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+18,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + O2 <=> CH2CHF + HO2""", + kinetics = Arrhenius(A=(2.56e+18,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O2 <=> CH2CHF + HO2""", ) entry( index = 574, label = "CH2F-CHF + O2 <=> CHFCHF[Z] + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + O2 <=> CHFCHF[Z] + HO2""", + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + O2 <=> CHFCHF[Z] + HO2""", ) entry( index = 575, label = "CH2F-CF2 + O2 <=> CHFCF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + O2 <=> CHFCF2 + HO2""", + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + O2 <=> CHFCF2 + HO2""", ) entry( index = 576, label = "CHF2-CH2 + O2 <=> CH2CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + O2 <=> CH2CF2 + HO2""", + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O2 <=> CH2CF2 + HO2""", ) entry( index = 577, label = "CHF2-CHF + O2 <=> CHFCF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + O2 <=> CHFCF2 + HO2""", + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + O2 <=> CHFCF2 + HO2""", ) entry( index = 578, label = "CHF2-CF2 + O2 <=> CF2CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + O2 <=> CF2CF2 + HO2""", + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + O2 <=> CF2CF2 + HO2""", ) entry( @@ -4693,8 +4693,8 @@ label = "CF3-CH2 + O2 => CF3 + CH2O + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + O2 => CF3 + CH2O + O""", + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O2 => CF3 + CH2O + O""", ) entry( @@ -4702,8 +4702,8 @@ label = "CF3-CHF + O2 => CF3 + CHFO + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + O2 => CF3 + CHFO + O""", + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O2 => CF3 + CHFO + O""", ) entry( @@ -4711,56 +4711,56 @@ label = "CF3-CF2 + O2 => CF3 + CF2O + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2O + O""", + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2O + O""", ) entry( index = 582, label = "CH2F-CH2 + O <=> CH2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + O <=> CH2CO + HF + H""", + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2CO + HF + H""", ) entry( index = 583, label = "CHF2-CH2 + O <=> CHFCO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + O <=> CHFCO + HF + H""", + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CHFCO + HF + H""", ) entry( index = 584, label = "CF3-CH2 + O <=> CF2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + O <=> CF2CO + HF + H""", + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CF2CO + HF + H""", ) entry( index = 585, label = "CH3-CHF + O <=> CH2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + O <=> CH2CO + HF + H""", + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CH2CO + HF + H""", ) entry( index = 586, label = "CH2F-CHF + O <=> CHFCO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + O <=> CHFCO + HF + H""", + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHFCO + HF + H""", ) entry( index = 587, label = "CHF2-CHF + O <=> CF2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + O <=> CF2CO + HF + H""", + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CF2CO + HF + H""", ) entry( @@ -4768,32 +4768,32 @@ label = "CF3-CHF + O => CF3 + CFO + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + O => CF3 + CFO + H""", + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O => CF3 + CFO + H""", ) entry( index = 589, label = "CH3-CF2 + O <=> CH2CO + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + O <=> CH2CO + HF + F""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CH2CO + HF + F""", ) entry( index = 590, label = "CH2F-CF2 + O <=> CHFCO + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + O <=> CHFCO + HF + F""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CHFCO + HF + F""", ) entry( index = 591, label = "CHF2-CF2 + O <=> CF2CO + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + O <=> CF2CO + HF + F""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2CO + HF + F""", ) entry( @@ -4801,96 +4801,96 @@ label = "CF3-CF2 + O => CF3 + CFO + F", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + O => CF3 + CFO + F""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O => CF3 + CFO + F""", ) entry( index = 593, label = "CH2F-CH2 + O <=> CH2O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + O <=> CH2O + CH2F""", + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2O + CH2F""", ) entry( index = 594, label = "CHF2-CH2 + O <=> CH2O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", ) entry( index = 595, label = "CF3-CH2 + O <=> CH2O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + O <=> CH2O + CF3""", + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CH2O + CF3""", ) entry( index = 596, label = "CH3-CHF + O <=> CHFO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + O <=> CHFO + CH3""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CHFO + CH3""", ) entry( index = 597, label = "CH2F-CHF + O <=> CHFO + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + O <=> CHFO + CH2F""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHFO + CH2F""", ) entry( index = 598, label = "CHF2-CHF + O <=> CHFO + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + O <=> CHFO + CHF2""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CHFO + CHF2""", ) entry( index = 599, label = "CF3-CHF + O <=> CHFO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + O <=> CHFO + CF3""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + O <=> CHFO + CF3""", ) entry( index = 600, label = "CH3-CF2 + O <=> CF2O + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + O <=> CF2O + CH3""", + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CF2O + CH3""", ) entry( index = 601, label = "CH2F-CF2 + O <=> CF2O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + O <=> CF2O + CH2F""", + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CF2O + CH2F""", ) entry( index = 602, label = "CHF2-CF2 + O <=> CF2O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + O <=> CF2O + CHF2""", + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2O + CHF2""", ) entry( index = 603, label = "CF3-CF2 + O <=> CF2O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + O <=> CF2O + CF3""", + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + O <=> CF2O + CF3""", ) entry( @@ -4898,8 +4898,8 @@ label = "CH2F-CH2 + OH => CH2CO + HF + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + OH => CH2CO + HF + H2""", + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + OH => CH2CO + HF + H2""", ) entry( @@ -4907,8 +4907,8 @@ label = "CHF2-CH2 + OH => CHFCO + HF + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + OH => CHFCO + HF + H2""", + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + OH => CHFCO + HF + H2""", ) entry( @@ -4916,8 +4916,8 @@ label = "CF3-CH2 + OH => CF2CO + HF + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + OH => CF2CO + HF + H2""", + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + OH => CF2CO + HF + H2""", ) entry( @@ -4925,8 +4925,8 @@ label = "CH3-CHF + OH => CH2CO + H2 + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + OH => CH2CO + H2 + HF""", + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + OH => CH2CO + H2 + HF""", ) entry( @@ -4934,8 +4934,8 @@ label = "CH2F-CHF + OH => CH2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + OH => CH2CO + HF + HF""", + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + OH => CH2CO + HF + HF""", ) entry( @@ -4943,8 +4943,8 @@ label = "CHF2-CHF + OH => CHFCO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + OH => CHFCO + HF + HF""", + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + OH => CHFCO + HF + HF""", ) entry( @@ -4952,8 +4952,8 @@ label = "CF3-CHF + OH => CF2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + OH => CF2CO + HF + HF""", + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + OH => CF2CO + HF + HF""", ) entry( @@ -4961,8 +4961,8 @@ label = "CH3-CF2 + OH => CH2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + OH => CH2CO + HF + HF""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + OH => CH2CO + HF + HF""", ) entry( @@ -4970,8 +4970,8 @@ label = "CH2F-CF2 + OH => CHFCO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + OH => CHFCO + HF + HF""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + OH => CHFCO + HF + HF""", ) entry( @@ -4979,8 +4979,8 @@ label = "CHF2-CF2 + OH => CF2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + OH => CF2CO + HF + HF""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + OH => CF2CO + HF + HF""", ) entry( @@ -4988,136 +4988,136 @@ label = "CF3-CF2 + OH => CF3 + CFO + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + OH => CF3 + CFO + HF""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + OH => CF3 + CFO + HF""", ) entry( index = 615, label = "CH2F-CH2 + OH <=> CH2CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + OH <=> CH2CHF + H2O""", + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + OH <=> CH2CHF + H2O""", ) entry( index = 616, label = "CHF2-CH2 + OH <=> CH2CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + OH <=> CH2CF2 + H2O""", + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + OH <=> CH2CF2 + H2O""", ) entry( index = 617, label = "CH3-CHF + OH <=> CH2CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + OH <=> CH2CHF + H2O""", + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + OH <=> CH2CHF + H2O""", ) entry( index = 618, label = "CH2F-CHF + OH <=> CHFCHF[Z] + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + OH <=> CHFCHF[Z] + H2O""", + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + OH <=> CHFCHF[Z] + H2O""", ) entry( index = 619, label = "CHF2-CHF + OH <=> CHFCF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + OH <=> CHFCF2 + H2O""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + OH <=> CHFCF2 + H2O""", ) entry( index = 620, label = "CH3-CF2 + OH <=> CH2CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + OH <=> CH2CF2 + H2O""", + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + OH <=> CH2CF2 + H2O""", ) entry( index = 621, label = "CH2F-CF2 + OH <=> CHFCF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + OH <=> CHFCF2 + H2O""", + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + OH <=> CHFCF2 + H2O""", ) entry( index = 622, label = "CHF2-CF2 + OH <=> CF2CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + OH <=> CF2CF2 + H2O""", + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + OH <=> CF2CF2 + H2O""", ) entry( index = 623, label = "CH2F-CH2 + CH3 <=> CH2CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + CH3 <=> CH2CHF + CH4""", + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + CH3 <=> CH2CHF + CH4""", ) entry( index = 624, label = "CHF2-CH2 + CH3 <=> CH2CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + CH3 <=> CH2CF2 + CH4""", + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + CH3 <=> CH2CF2 + CH4""", ) entry( index = 625, label = "CH3-CHF + CH3 <=> CH2CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + CH3 <=> CH2CHF + CH4""", + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + CH3 <=> CH2CHF + CH4""", ) entry( index = 626, label = "CH2F-CHF + CH3 <=> CHFCHF[Z] + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + CH3 <=> CHFCHF[Z] + CH4""", + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + CH3 <=> CHFCHF[Z] + CH4""", ) entry( index = 627, label = "CHF2-CHF + CH3 <=> CHFCF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + CH3 <=> CHFCF2 + CH4""", + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + CH3 <=> CHFCF2 + CH4""", ) entry( index = 628, label = "CH3-CF2 + CH3 <=> CH2CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + CH3 <=> CH2CF2 + CH4""", + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + CH3 <=> CH2CF2 + CH4""", ) entry( index = 629, label = "CH2F-CF2 + CH3 <=> CHFCF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + CH3 <=> CHFCF2 + CH4""", + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + CH3 <=> CHFCF2 + CH4""", ) entry( index = 630, label = "CHF2-CF2 + CH3 <=> CF2CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + CH3 <=> CF2CF2 + CH4""", + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + CH3 <=> CF2CF2 + CH4""", ) entry( @@ -5125,8 +5125,8 @@ label = "CH3-CHF + HO2 => CH3 + CHFO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + HO2 => CH3 + CHFO + OH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 => CH3 + CHFO + OH""", ) entry( @@ -5134,8 +5134,8 @@ label = "CH3-CF2 + HO2 => CH3 + CF2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + HO2 => CH3 + CF2O + OH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 => CH3 + CF2O + OH""", ) entry( @@ -5143,8 +5143,8 @@ label = "CH2F-CH2 + HO2 => CH2F + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + HO2 => CH2F + CH2O + OH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 => CH2F + CH2O + OH""", ) entry( @@ -5152,8 +5152,8 @@ label = "CH2F-CHF + HO2 => CH2F + CHFO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + HO2 => CH2F + CHFO + OH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 => CH2F + CHFO + OH""", ) entry( @@ -5161,8 +5161,8 @@ label = "CH2F-CF2 + HO2 => CH2F + CF2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + HO2 => CH2F + CF2O + OH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 => CH2F + CF2O + OH""", ) entry( @@ -5170,8 +5170,8 @@ label = "CHF2-CH2 + HO2 => CHF2 + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + HO2 => CHF2 + CH2O + OH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 => CHF2 + CH2O + OH""", ) entry( @@ -5179,8 +5179,8 @@ label = "CHF2-CHF + HO2 => CHF2 + CHFO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + HO2 => CHF2 + CHFO + OH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 => CHF2 + CHFO + OH""", ) entry( @@ -5188,8 +5188,8 @@ label = "CHF2-CF2 + HO2 => CHF2 + CF2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + HO2 => CHF2 + CF2O + OH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 => CHF2 + CF2O + OH""", ) entry( @@ -5197,8 +5197,8 @@ label = "CF3-CH2 + HO2 => CF3 + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + HO2 => CF3 + CH2O + OH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 => CF3 + CH2O + OH""", ) entry( @@ -5206,8 +5206,8 @@ label = "CF3-CHF + HO2 => CF3 + CHFO + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + HO2 => CF3 + CHFO + OH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + HO2 => CF3 + CHFO + OH""", ) entry( @@ -5215,744 +5215,744 @@ label = "CF3-CF2 + HO2 => CF3 + CF2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + HO2 => CF3 + CF2O + OH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 => CF3 + CF2O + OH""", ) entry( index = 642, label = "CH3-CHF + HO2 <=> CH2CHF + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + HO2 <=> CH2CHF + H2O2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH2CHF + H2O2""", ) entry( index = 643, label = "CH3-CF2 + HO2 <=> CH2CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + HO2 <=> CH2CF2 + H2O2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH2CF2 + H2O2""", ) entry( index = 644, label = "CH2F-CH2 + HO2 <=> CH2CHF + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + HO2 <=> CH2CHF + H2O2""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 <=> CH2CHF + H2O2""", ) entry( index = 645, label = "CH2F-CHF + HO2 <=> CHFCHF[Z] + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + HO2 <=> CHFCHF[Z] + H2O2""", + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 <=> CHFCHF[Z] + H2O2""", ) entry( index = 646, label = "CH2F-CF2 + HO2 <=> CHFCF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + HO2 <=> CHFCF2 + H2O2""", + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CHFCF2 + H2O2""", ) entry( index = 647, label = "CHF2-CH2 + HO2 <=> CH2CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + HO2 <=> CH2CF2 + H2O2""", + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 <=> CH2CF2 + H2O2""", ) entry( index = 648, label = "CHF2-CHF + HO2 <=> CHFCF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + HO2 <=> CHFCF2 + H2O2""", + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 <=> CHFCF2 + H2O2""", ) entry( index = 649, label = "CHF2-CF2 + HO2 <=> CF2CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + HO2 <=> CF2CF2 + H2O2""", + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 <=> CF2CF2 + H2O2""", ) entry( index = 650, label = "CH3-CHF + HO2 <=> CH3-CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + HO2 <=> CH3-CH2F + O2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH3-CH2F + O2""", ) entry( index = 651, label = "CH3-CF2 + HO2 <=> CH3-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + HO2 <=> CH3-CHF2 + O2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH3-CHF2 + O2""", ) entry( index = 652, label = "CH2F-CH2 + HO2 <=> CH3-CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + HO2 <=> CH3-CH2F + O2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 <=> CH3-CH2F + O2""", ) entry( index = 653, label = "CH2F-CHF + HO2 <=> CH2F-CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + HO2 <=> CH2F-CH2F + O2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 <=> CH2F-CH2F + O2""", ) entry( index = 654, label = "CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2""", ) entry( index = 655, label = "CHF2-CH2 + HO2 <=> CH3-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + HO2 <=> CH3-CHF2 + O2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 <=> CH3-CHF2 + O2""", ) entry( index = 656, label = "CHF2-CHF + HO2 <=> CH2F-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + HO2 <=> CH2F-CHF2 + O2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 <=> CH2F-CHF2 + O2""", ) entry( index = 657, label = "CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2""", ) entry( index = 658, label = "CF3-CH2 + HO2 <=> CH3-CF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + HO2 <=> CH3-CF3 + O2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 <=> CH3-CF3 + O2""", ) entry( index = 659, label = "CF3-CHF + HO2 <=> CH2F-CF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + HO2 <=> CH2F-CF3 + O2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + HO2 <=> CH2F-CF3 + O2""", ) entry( index = 660, label = "CF3-CF2 + HO2 <=> CHF2-CF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + HO2 <=> CHF2-CF3 + O2""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 <=> CHF2-CF3 + O2""", ) entry( index = 661, label = "CH3-CHF + CH2O <=> CH3-CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF + CH2O <=> CH3-CH2F + HCO""", + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF + CH2O <=> CH3-CH2F + HCO""", ) entry( index = 662, label = "CH3-CF2 + CH2O <=> CH3-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF2 + CH2O <=> CH3-CHF2 + HCO""", + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF2 + CH2O <=> CH3-CHF2 + HCO""", ) entry( index = 663, label = "CH2F-CH2 + CH2O <=> CH3-CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2 + CH2O <=> CH3-CH2F + HCO""", + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2 + CH2O <=> CH3-CH2F + HCO""", ) entry( index = 664, label = "CH2F-CHF + CH2O <=> CH2F-CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF + CH2O <=> CH2F-CH2F + HCO""", + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF + CH2O <=> CH2F-CH2F + HCO""", ) entry( index = 665, label = "CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO""", + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO""", ) entry( index = 666, label = "CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO""", + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO""", ) entry( index = 667, label = "CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO""", + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO""", ) entry( index = 668, label = "CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO""", + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO""", ) entry( index = 669, label = "CF3-CH2 + CH2O <=> CH3-CF3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CH2 + CH2O <=> CH3-CF3 + HCO""", + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CH2 + CH2O <=> CH3-CF3 + HCO""", ) entry( index = 670, label = "CF3-CHF + CH2O <=> CH2F-CF3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CHF + CH2O <=> CH2F-CF3 + HCO""", + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CHF + CH2O <=> CH2F-CF3 + HCO""", ) entry( index = 671, label = "CF3-CF2 + CH2O <=> CHF2-CF3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + CH2O <=> CHF2-CF3 + HCO""", + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + CH2O <=> CHF2-CF3 + HCO""", ) entry( index = 672, label = "CH2CHF <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.03e+14,'s^-1'), n=0, Ea=(73505,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.49e+16,'cm^3/(mol*s)'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CH2CHF <=> C2H2 + HF""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.03e+14,'s^-1'), n=0, Ea=(73505,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.49e+16,'cm^3/(mol*s)'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CHF <=> C2H2 + HF""", ) entry( index = 673, label = "CH2CF2 <=> C2HF + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'CF': 6.0, 'O': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CH2CF2 <=> C2HF + HF""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CF2 <=> C2HF + HF""", ) entry( index = 674, label = "CHFCHF[Z] <=> C2HF + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CHFCHF[Z] <=> C2HF + HF""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHF[Z] <=> C2HF + HF""", ) entry( index = 675, label = "CHFCF2 <=> C2F2 + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CHFCF2 <=> C2F2 + HF""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 <=> C2F2 + HF""", ) entry( index = 676, label = "CF2CF2 <=> CF2 + CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(68070,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 6.0, 'CF': 6.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CF2CF2 <=> CF2 + CF2""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(68070,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CF2 <=> CF2 + CF2""", ) entry( index = 677, label = "CH2(S) + CHF <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> C2H2 + HF""", + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + CHF <=> C2H2 + HF""", ) entry( index = 678, label = "CH2(S) + CF2 <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CF2 <=> C2HF + HF""", + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + CF2 <=> C2HF + HF""", ) entry( index = 679, label = "CHF + CHF <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + CHF <=> C2HF + HF""", + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> C2HF + HF""", ) entry( index = 680, label = "CHF + CF2 <=> C2F2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", + kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", ) entry( index = 681, label = "CH2(S) + CHF <=> CH2CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> CH2CHF""", + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + CHF <=> CH2CHF""", ) entry( index = 682, label = "CH2(S) + CF2 <=> CH2CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CF2 <=> CH2CF2""", + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + CF2 <=> CH2CF2""", ) entry( index = 683, label = "CHF + CHF <=> CHFCHF[Z]", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + CHF <=> CHFCHF[Z]""", + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> CHFCHF[Z]""", ) entry( index = 684, label = "CHF + CF2 <=> CHFCF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + CF2 <=> CHFCF2""", + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> CHFCF2""", ) entry( index = 685, label = "CH2(S) + CHF <=> CH2CF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> CH2CF + H""", + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + CHF <=> CH2CF + H""", ) entry( index = 686, label = "CH2(S) + CHF <=> CHFCH[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CHF <=> CHFCH[Z] + H""", + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + CHF <=> CHFCH[Z] + H""", ) entry( index = 687, label = "CH2(S) + CF2 <=> CF2CH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2(S) + CF2 <=> CF2CH + H""", + kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2(S) + CF2 <=> CF2CH + H""", ) entry( index = 688, label = "CHF + CHF <=> CHFCF[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + CHF <=> CHFCF[Z] + H""", + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + CHF <=> CHFCF[Z] + H""", ) entry( index = 689, label = "CHF + CF2 <=> CF2CF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF + CF2 <=> CF2CF + H""", + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF + CF2 <=> CF2CF + H""", ) entry( index = 690, label = "CH2CF + H <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF + H <=> C2H2 + HF""", + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CF + H <=> C2H2 + HF""", ) entry( index = 691, label = "CHFCH[Z] + H <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCH[Z] + H <=> C2H2 + HF""", + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCH[Z] + H <=> C2H2 + HF""", ) entry( index = 692, label = "CF2CH + H <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CH + H <=> C2HF + HF""", + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CH + H <=> C2HF + HF""", ) entry( index = 693, label = "CHFCF[Z] + H <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF[Z] + H <=> C2HF + HF""", + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF[Z] + H <=> C2HF + HF""", ) entry( index = 694, label = "CF2CF + H <=> C2F2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF + H <=> C2F2 + HF""", + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CF + H <=> C2F2 + HF""", ) entry( index = 695, label = "CH2CF + H <=> CH2CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF + H <=> CH2CHF""", + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CF + H <=> CH2CHF""", ) entry( index = 696, label = "CHFCH[Z] + H <=> CH2CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCH[Z] + H <=> CH2CHF""", + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCH[Z] + H <=> CH2CHF""", ) entry( index = 697, label = "CF2CH + H <=> CH2CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CH + H <=> CH2CF2""", + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CH + H <=> CH2CF2""", ) entry( index = 698, label = "CHFCF[Z] + H <=> CHFCHF[Z]", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF[Z] + H <=> CHFCHF[Z]""", + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF[Z] + H <=> CHFCHF[Z]""", ) entry( index = 699, label = "CF2CF + H <=> CHFCF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF + H <=> CHFCF2""", + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CF + H <=> CHFCF2""", ) entry( index = 700, label = "CH2CHF + H <=> CH2F-CH2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CH2F-CH2""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CHF + H <=> CH2F-CH2""", ) entry( index = 701, label = "CH2CHF + H <=> CH3-CHF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CH3-CHF""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CHF + H <=> CH3-CHF""", ) entry( index = 702, label = "CH2CF2 + H <=> CHF2-CH2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CH2CF2 + H <=> CHF2-CH2""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CF2 + H <=> CHF2-CH2""", ) entry( index = 703, label = "CH2CF2 + H <=> CH3-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CH2CF2 + H <=> CH3-CF2""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CF2 + H <=> CH3-CF2""", ) entry( index = 704, label = "CHFCHF[Z] + H <=> CH2F-CHF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + H <=> CH2F-CHF""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHF[Z] + H <=> CH2F-CHF""", ) entry( index = 705, label = "CHFCF2 + H <=> CHF2-CHF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CHFCF2 + H <=> CHF2-CHF""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 + H <=> CHF2-CHF""", ) entry( index = 706, label = "CHFCF2 + H <=> CH2F-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CHFCF2 + H <=> CH2F-CF2""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 + H <=> CH2F-CF2""", ) entry( index = 707, label = "CF2CF2 + H <=> CHF2-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'[C-]#[O+]': 2.0, '[H][H]': 2.0, 'O=C=O': 3.0, 'O': 5.0}), - shortDesc = u"""The chemkin file reaction is CF2CF2 + H <=> CHF2-CF2""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CF2 + H <=> CHF2-CF2""", ) entry( index = 708, label = "CH2CHF + H <=> CHFCH[Z] + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CHFCH[Z] + H2""", + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CHF + H <=> CHFCH[Z] + H2""", ) entry( index = 709, label = "CH2CHF + H <=> CH2CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + H <=> CH2CF + H2""", + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CHF + H <=> CH2CF + H2""", ) entry( index = 710, label = "CH2CF2 + H <=> CF2CH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF2 + H <=> CF2CH + H2""", + kinetics = Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CF2 + H <=> CF2CH + H2""", ) entry( index = 711, label = "CHFCHF[Z] + H <=> CHFCF[Z] + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + H <=> CHFCF[Z] + H2""", + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHF[Z] + H <=> CHFCF[Z] + H2""", ) entry( index = 712, label = "CHFCF2 + H <=> CF2CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + H <=> CF2CF + H2""", + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 + H <=> CF2CF + H2""", ) entry( index = 713, label = "C2H4 + F <=> CH2CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H4 + F <=> CH2CHF + H""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2H4 + F <=> CH2CHF + H""", ) entry( index = 714, label = "CH2CHF + F <=> CH2CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + F <=> CH2CF2 + H""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CHF + F <=> CH2CF2 + H""", ) entry( index = 715, label = "CH2CHF + F <=> CHFCHF[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + F <=> CHFCHF[Z] + H""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CHF + F <=> CHFCHF[Z] + H""", ) entry( index = 716, label = "CHFCHF[Z] + F <=> CHFCF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + F <=> CHFCF2 + H""", + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHF[Z] + F <=> CHFCF2 + H""", ) entry( index = 717, label = "CHFCF2 + F <=> CF2CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + F <=> CF2CF2 + H""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 + F <=> CF2CF2 + H""", ) entry( index = 718, label = "CF2CF2 + F <=> CF3-CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF2 + F <=> CF3-CF2""", + kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CF2 + F <=> CF3-CF2""", ) entry( index = 719, label = "CH2CHF + O <=> CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + O <=> CH2F + HCO""", + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CHF + O <=> CH2F + HCO""", ) entry( index = 720, label = "CHFCHF[Z] + O <=> CH2F + CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + O <=> CH2F + CFO""", + kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHF[Z] + O <=> CH2F + CFO""", ) entry( index = 721, label = "CH2CF2 + O <=> CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF2 + O <=> CHF2 + HCO""", + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CF2 + O <=> CHF2 + HCO""", ) entry( index = 722, label = "CHFCF2 + O <=> CHF2 + CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CHF2 + CFO""", + kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 + O <=> CHF2 + CFO""", ) entry( index = 723, label = "CHFCF2 + O <=> CF2 + CHFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CF2 + CHFO""", + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 + O <=> CF2 + CHFO""", ) entry( index = 724, label = "CHFCF2 + O <=> CHF + CF2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + O <=> CHF + CF2O""", + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 + O <=> CHF + CF2O""", ) entry( index = 725, label = "CF2CF2 + O <=> CF2 + CF2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF2 + O <=> CF2 + CF2O""", + kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CF2 + O <=> CF2 + CF2O""", ) entry( index = 726, label = "CH2CHF + O <=> CH3 + CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + O <=> CH3 + CFO""", + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CHF + O <=> CH3 + CFO""", ) entry( index = 727, label = "CH2CHF + OH <=> CHFCH[Z] + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + OH <=> CHFCH[Z] + H2O""", + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CHF + OH <=> CHFCH[Z] + H2O""", ) entry( index = 728, label = "CH2CHF + OH <=> CH2CF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CHF + OH <=> CH2CF + H2O""", + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CHF + OH <=> CH2CF + H2O""", ) entry( index = 729, label = "CHFCHF[Z] + OH <=> CHFCF[Z] + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHF[Z] + OH <=> CHFCF[Z] + H2O""", + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHF[Z] + OH <=> CHFCF[Z] + H2O""", ) entry( index = 730, label = "CH2CF2 + OH <=> CF2CH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF2 + OH <=> CF2CH + H2O""", + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CF2 + OH <=> CF2CH + H2O""", ) entry( index = 731, label = "CHFCF2 + OH <=> CF2CF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + OH <=> CF2CF + H2O""", + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 + OH <=> CF2CF + H2O""", ) entry( index = 732, label = "CHFCF2 + OH <=> CF2O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + OH <=> CF2O + CH2F""", + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 + OH <=> CF2O + CH2F""", ) entry( index = 733, label = "CHFCF2 + OH <=> CHFO + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF2 + OH <=> CHFO + CHF2""", + kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF2 + OH <=> CHFO + CHF2""", ) entry( @@ -5960,8 +5960,8 @@ label = "CH2CF + O2 <=> CH2O + CFO", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.12e+25,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CH2CF + O2 <=> CH2O + CFO""", + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.12e+25,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CF + O2 <=> CH2O + CFO""", ) entry( @@ -5969,8 +5969,8 @@ label = "CHFCH[Z] + O2 <=> CHFO + HCO", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.12e+25,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CHFCH[Z] + O2 <=> CHFO + HCO""", + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.12e+25,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCH[Z] + O2 <=> CHFO + HCO""", ) entry( @@ -5978,8 +5978,8 @@ label = "CHFCF[Z] + O2 <=> CHFO + CFO", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CHFCF[Z] + O2 <=> CHFO + CFO""", + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF[Z] + O2 <=> CHFO + CFO""", ) entry( @@ -5987,8 +5987,8 @@ label = "CF2CH + O2 <=> CF2O + HCO", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CF2CH + O2 <=> CF2O + HCO""", + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CH + O2 <=> CF2O + HCO""", ) entry( @@ -5996,1280 +5996,1280 @@ label = "CF2CF + O2 <=> CF2O + CFO", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is CF2CF + O2 <=> CF2O + CFO""", + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CF + O2 <=> CF2O + CFO""", ) entry( index = 739, label = "CH2CF + O <=> CH2CO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF + O <=> CH2CO + F""", + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CF + O <=> CH2CO + F""", ) entry( index = 740, label = "CHFCH[Z] + O <=> CHFCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCH[Z] + O <=> CHFCO + H""", + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCH[Z] + O <=> CHFCO + H""", ) entry( index = 741, label = "CHFCF[Z] + O <=> CHFCO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF[Z] + O <=> CHFCO + F""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF[Z] + O <=> CHFCO + F""", ) entry( index = 742, label = "CF2CH + O <=> CF2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CH + O <=> CF2CO + H""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CH + O <=> CF2CO + H""", ) entry( index = 743, label = "CF2CF + O <=> CF2CO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF + O <=> CF2CO + F""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CF + O <=> CF2CO + F""", ) entry( index = 744, label = "CH2CF + OH <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF + OH <=> CH2CO + HF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CF + OH <=> CH2CO + HF""", ) entry( index = 745, label = "CHFCH[Z] + OH <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCH[Z] + OH <=> CH2CO + HF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCH[Z] + OH <=> CH2CO + HF""", ) entry( index = 746, label = "CHFCF[Z] + OH <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF[Z] + OH <=> CHFCO + HF""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF[Z] + OH <=> CHFCO + HF""", ) entry( index = 747, label = "CF2CF + OH <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF + OH <=> CF2CO + HF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CF + OH <=> CF2CO + HF""", ) entry( index = 748, label = "CH2CF + OH <=> CH3 + CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF + OH <=> CH3 + CFO""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CF + OH <=> CH3 + CFO""", ) entry( index = 749, label = "CHFCH[Z] + OH <=> CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCH[Z] + OH <=> CH2F + HCO""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCH[Z] + OH <=> CH2F + HCO""", ) entry( index = 750, label = "CHFCF[Z] + OH <=> CH2F + CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF[Z] + OH <=> CH2F + CFO""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF[Z] + OH <=> CH2F + CFO""", ) entry( index = 751, label = "CF2CF + OH <=> CHF2 + CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF + OH <=> CHF2 + CFO""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CF + OH <=> CHF2 + CFO""", ) entry( index = 752, label = "CF + CF <=> C2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + CF <=> C2F2""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + CF <=> C2F2""", ) entry( index = 753, label = "C2HF + H <=> CH2CF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), - shortDesc = u"""The chemkin file reaction is C2HF + H <=> CH2CF""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2HF + H <=> CH2CF""", ) entry( index = 754, label = "C2HF + H <=> CHFCH[Z]", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), - shortDesc = u"""The chemkin file reaction is C2HF + H <=> CHFCH[Z]""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2HF + H <=> CHFCH[Z]""", ) entry( index = 755, label = "C2F2 + H <=> CHFCF[Z]", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), - shortDesc = u"""The chemkin file reaction is C2F2 + H <=> CHFCF[Z]""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2F2 + H <=> CHFCF[Z]""", ) entry( index = 756, label = "C2HF + F <=> CF2CH", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), - shortDesc = u"""The chemkin file reaction is C2HF + F <=> CF2CH""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2HF + F <=> CF2CH""", ) entry( index = 757, label = "C2HF + F <=> CHFCF[Z]", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'FC(F)(F)F': 6.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 3.0, 'F': 2.0, 'CF': 6.0, 'O': 5.0, '[H][H]': 2.0, 'FCF': 6.0, '[C-]#[O+]': 2.0}), - shortDesc = u"""The chemkin file reaction is C2HF + F <=> CHFCF[Z]""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 5.0, 'O=C(F)F': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2HF + F <=> CHFCF[Z]""", ) entry( index = 758, label = "C2HF + O <=> CFCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.25e+12,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2HF + O <=> CFCO + H""", + kinetics = Arrhenius(A=(2.25e+12,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2HF + O <=> CFCO + H""", ) entry( index = 759, label = "C2F2 + O <=> CFCO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2F2 + O <=> CFCO + F""", + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2F2 + O <=> CFCO + F""", ) entry( index = 760, label = "C2HF + OH <=> CHFCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2HF + OH <=> CHFCO + H""", + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> CHFCO + H""", ) entry( index = 761, label = "C2HF + OH <=> CH2F + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2HF + OH <=> CH2F + CO""", + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> CH2F + CO""", ) entry( index = 762, label = "C2HF + OH <=> HCCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2HF + OH <=> HCCO + HF""", + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2HF + OH <=> HCCO + HF""", ) entry( index = 763, label = "C2F2 + OH <=> CF2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2F2 + OH <=> CF2CO + H""", + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2F2 + OH <=> CF2CO + H""", ) entry( index = 764, label = "C2F2 + OH <=> CFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2F2 + OH <=> CFCO + HF""", + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2F2 + OH <=> CFCO + HF""", ) entry( index = 765, label = "CH2F + CH2 <=> CH2CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CH2 <=> CH2CHF + H""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2 <=> CH2CHF + H""", ) entry( index = 766, label = "CH2F + CH2 <=> C2H4 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CH2 <=> C2H4 + F""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2 <=> C2H4 + F""", ) entry( index = 767, label = "CHF2 + CH2 <=> CH2CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CH2 <=> CH2CF2 + H""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2CF2 + H""", ) entry( index = 768, label = "CHF2 + CH2 <=> CH2CHF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CH2 <=> CH2CHF + F""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2CHF + F""", ) entry( index = 769, label = "CF3 + CH2 <=> CH2CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + CH2 <=> CH2CF2 + F""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 + CH2 <=> CH2CF2 + F""", ) entry( index = 770, label = "CH2F + CH2(S) <=> CH2CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CH2(S) <=> CH2CHF + H""", + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2(S) <=> CH2CHF + H""", ) entry( index = 771, label = "CH2F + CH2(S) <=> C2H4 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CH2(S) <=> C2H4 + F""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CH2(S) <=> C2H4 + F""", ) entry( index = 772, label = "CHF2 + CH2(S) <=> CH2CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CH2(S) <=> CH2CF2 + H""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2(S) <=> CH2CF2 + H""", ) entry( index = 773, label = "CHF2 + CH2(S) <=> CH2CHF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CH2(S) <=> CH2CHF + F""", + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CH2(S) <=> CH2CHF + F""", ) entry( index = 774, label = "CF3 + CH2(S) <=> CH2CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + CH2(S) <=> CH2CF2 + F""", + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 + CH2(S) <=> CH2CF2 + F""", ) entry( index = 775, label = "CH3 + CHF <=> CH2CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CHF <=> CH2CHF + H""", + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + CHF <=> CH2CHF + H""", ) entry( index = 776, label = "CH2F + CHF <=> CHFCHF[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CHF <=> CHFCHF[Z] + H""", + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF <=> CHFCHF[Z] + H""", ) entry( index = 777, label = "CH2F + CHF <=> CH2CHF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CHF <=> CH2CHF + F""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CHF <=> CH2CHF + F""", ) entry( index = 778, label = "CHF2 + CHF <=> CHFCF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CHF <=> CHFCF2 + H""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHFCF2 + H""", ) entry( index = 779, label = "CHF2 + CHF <=> CHFCHF[Z] + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CHF <=> CHFCHF[Z] + F""", + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHFCHF[Z] + F""", ) entry( index = 780, label = "CF3 + CHF <=> CHFCF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3 + CHF <=> CHFCF2 + F""", + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3 + CHF <=> CHFCF2 + F""", ) entry( index = 781, label = "CH3 + CF2 <=> CH2CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + CF2 <=> CH2CF2 + H""", + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + CF2 <=> CH2CF2 + H""", ) entry( index = 782, label = "CH2F + CF2 <=> CH2CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CF2 <=> CH2CF2 + F""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CH2CF2 + F""", ) entry( index = 783, label = "CH2F + CF2 <=> CHFCF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F + CF2 <=> CHFCF2 + H""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CHFCF2 + H""", ) entry( index = 784, label = "CHF2 + CF2 <=> CF2CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CF2 <=> CF2CF2 + H""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CF2CF2 + H""", ) entry( index = 785, label = "CHF2 + CF2 <=> CHFCF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2 + CF2 <=> CHFCF2 + F""", + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CHFCF2 + F""", ) entry( index = 786, label = "CHFCO + H <=> CH2F + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCO + H <=> CH2F + CO""", + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCO + H <=> CH2F + CO""", ) entry( index = 787, label = "CHFCO + H <=> CFCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCO + H <=> CFCO + H2""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCO + H <=> CFCO + H2""", ) entry( index = 788, label = "CF2CO + H <=> CHF2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CO + H <=> CHF2 + CO""", + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CO + H <=> CHF2 + CO""", ) entry( index = 789, label = "CHFCO + O <=> CHFO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCO + O <=> CHFO + CO""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCO + O <=> CHFO + CO""", ) entry( index = 790, label = "CF2CO + O <=> CF2O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CO + O <=> CF2O + CO""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CO + O <=> CF2O + CO""", ) entry( index = 791, label = "CHFCO + OH <=> CFCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCO + OH <=> CFCO + H2O""", + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCO + OH <=> CFCO + H2O""", ) entry( index = 792, label = "CFCO + H <=> CHF + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCO + H <=> CHF + CO""", + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCO + H <=> CHF + CO""", ) entry( index = 793, label = "CFCO + O <=> CFO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCO + O <=> CFO + CO""", + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCO + O <=> CFO + CO""", ) entry( index = 794, label = "HCCO + F <=> CHF + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCCO + F <=> CHF + CO""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCCO + F <=> CHF + CO""", ) entry( index = 795, label = "CFCO + F <=> CF2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCO + F <=> CF2 + CO""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCO + F <=> CF2 + CO""", ) entry( index = 796, label = "CH4 + F <=> CH3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0.5, Ea=(450,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH4 + F <=> CH3 + HF""", + kinetics = Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0.5, Ea=(450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH4 + F <=> CH3 + HF""", ) entry( index = 797, label = "CH3F + F <=> CH2F + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3F + F <=> CH2F + HF""", + kinetics = Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3F + F <=> CH2F + HF""", ) entry( index = 798, label = "CH2F2 + F <=> CHF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=2.1, Ea=(30,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F2 + F <=> CHF2 + HF""", + kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=2.1, Ea=(30,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F2 + F <=> CHF2 + HF""", ) entry( index = 799, label = "CHF3 + F <=> CF3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(71000,'cm^3/(mol*s)'), n=2.69, Ea=(990,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF3 + F <=> CF3 + HF""", + kinetics = Arrhenius(A=(71000,'cm^3/(mol*s)'), n=2.69, Ea=(990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF3 + F <=> CF3 + HF""", ) entry( index = 800, label = "CH3OH + F <=> CH3O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3OH + F <=> CH3O + HF""", + kinetics = Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3OH + F <=> CH3O + HF""", ) entry( index = 801, label = "CH3OH + F <=> CH2OH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3OH + F <=> CH2OH + HF""", + kinetics = Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3OH + F <=> CH2OH + HF""", ) entry( index = 802, label = "CH2O + F <=> HCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2O + F <=> HCO + HF""", + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2O + F <=> HCO + HF""", ) entry( index = 803, label = "CHFO + F <=> CFO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFO + F <=> CFO + HF""", + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFO + F <=> CFO + HF""", ) entry( index = 804, label = "CH3O + F <=> CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3O + F <=> CH2O + HF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3O + F <=> CH2O + HF""", ) entry( index = 805, label = "HCO + F <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is HCO + F <=> CO + HF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is HCO + F <=> CO + HF""", ) entry( index = 806, label = "C2H6 + F <=> C2H5 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H6 + F <=> C2H5 + HF""", + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2H6 + F <=> C2H5 + HF""", ) entry( index = 807, label = "CH3-CH2F + F <=> CH2F-CH2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + F <=> CH2F-CH2 + HF""", + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH2F-CH2 + HF""", ) entry( index = 808, label = "CH3-CHF2 + F <=> CHF2-CH2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + F <=> CHF2-CH2 + HF""", + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CHF2-CH2 + HF""", ) entry( index = 809, label = "CH3-CF3 + F <=> CF3-CH2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CF3 + F <=> CF3-CH2 + HF""", + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CF3 + F <=> CF3-CH2 + HF""", ) entry( index = 810, label = "CH3-CH2F + F <=> CH3-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CH2F + F <=> CH3-CHF + HF""", + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH3-CHF + HF""", ) entry( index = 811, label = "CH2F-CH2F + F <=> CH2F-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CH2F + F <=> CH2F-CHF + HF""", + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CH2F + F <=> CH2F-CHF + HF""", ) entry( index = 812, label = "CH2F-CHF2 + F <=> CHF2-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + F <=> CHF2-CHF + HF""", + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CHF2-CHF + HF""", ) entry( index = 813, label = "CH2F-CF3 + F <=> CF3-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CF3 + F <=> CF3-CHF + HF""", + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CF3 + F <=> CF3-CHF + HF""", ) entry( index = 814, label = "CH3-CHF2 + F <=> CH3-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3-CHF2 + F <=> CH3-CF2 + HF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CH3-CF2 + HF""", ) entry( index = 815, label = "CH2F-CHF2 + F <=> CH2F-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2F-CHF2 + F <=> CH2F-CF2 + HF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CH2F-CF2 + HF""", ) entry( index = 816, label = "CHF2-CHF2 + F <=> CHF2-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(125000,'cm^3/(mol*s)'), n=2.49, Ea=(790,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CHF2 + F <=> CHF2-CF2 + HF""", + kinetics = Arrhenius(A=(125000,'cm^3/(mol*s)'), n=2.49, Ea=(790,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CHF2 + F <=> CHF2-CF2 + HF""", ) entry( index = 817, label = "CHF2-CF3 + F <=> CF3-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7110,'cm^3/(mol*s)'), n=2.72, Ea=(-910,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHF2-CF3 + F <=> CF3-CF2 + HF""", + kinetics = Arrhenius(A=(7110,'cm^3/(mol*s)'), n=2.72, Ea=(-910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHF2-CF3 + F <=> CF3-CF2 + HF""", ) entry( index = 818, label = "CF3-CF2 + F <=> CF3 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", ) entry( index = 819, label = "C2H4 + F <=> C2H3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H4 + F <=> C2H3 + HF""", + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2H4 + F <=> C2H3 + HF""", ) entry( index = 820, label = "CF2CF2 + F <=> CF3 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF2 + F <=> CF3 + CF2""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CF2 + F <=> CF3 + CF2""", ) entry( index = 821, label = "C2H3 + F <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H3 + F <=> C2H2 + HF""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2H3 + F <=> C2H2 + HF""", ) entry( index = 822, label = "CHFCF[Z] + F <=> CHF + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCF[Z] + F <=> CHF + CF2""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCF[Z] + F <=> CHF + CF2""", ) entry( index = 823, label = "CF2CF + F <=> CF2 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2CF + F <=> CF2 + CF2""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2CF + F <=> CF2 + CF2""", ) entry( index = 824, label = "CF3CO <=> CF3 + CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), - shortDesc = u"""The chemkin file reaction is CF3CO <=> CF3 + CO""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), + shortDesc = """The chemkin file reaction is CF3CO <=> CF3 + CO""", ) entry( index = 825, label = "CF3CO + F <=> CF3 + CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CO + F <=> CF3 + CFO""", + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CO + F <=> CF3 + CFO""", ) entry( index = 826, label = "CF3CO + F <=> CF4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CO + F <=> CF4 + CO""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CO + F <=> CF4 + CO""", ) entry( index = 827, label = "CF3CHO + H <=> CF3CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHO + H <=> CF3CO + H2""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + H <=> CF3CO + H2""", ) entry( index = 828, label = "CF3CHO + OH <=> CF3CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHO + OH <=> CF3CO + H2O""", + kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + OH <=> CF3CO + H2O""", ) entry( index = 829, label = "CF3CHO + O <=> CF3CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHO + O <=> CF3CO + OH""", + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + O <=> CF3CO + OH""", ) entry( index = 830, label = "CF3CHO + CH3 <=> CF3CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHO + CH3 <=> CF3CO + CH4""", + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + CH3 <=> CF3CO + CH4""", ) entry( index = 831, label = "CF3CHO + CF3 <=> CHF3 + CF3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHO + CF3 <=> CHF3 + CF3CO""", + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + CF3 <=> CHF3 + CF3CO""", ) entry( index = 832, label = "CF3CHO <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CF3CHO <=> CF2CO + HF""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHO <=> CF2CO + HF""", ) entry( index = 833, label = "CF3CHO + F <=> CF3CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHO + F <=> CF3CO + HF""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHO + F <=> CF3CO + HF""", ) entry( index = 834, label = "CF3CHO <=> CF3 + HCO", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CF3CHO <=> CF3 + HCO""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHO <=> CF3 + HCO""", ) entry( index = 835, label = "CF3COF + H <=> CF3CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3COF + H <=> CF3CO + HF""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3COF + H <=> CF3CO + HF""", ) entry( index = 836, label = "CF3COF <=> CF3 + CFO", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CF3COF <=> CF3 + CFO""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3COF <=> CF3 + CFO""", ) entry( index = 837, label = "CF3COF + CF3 <=> CF3CO + CF4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3COF + CF3 <=> CF3CO + CF4""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3COF + CF3 <=> CF3CO + CF4""", ) entry( index = 838, label = "CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3""", ) entry( index = 839, label = "F + F <=> F2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), - shortDesc = u"""The chemkin file reaction is F + F <=> F2""", + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is F + F <=> F2""", ) entry( index = 840, label = "F2 + H <=> F + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is F2 + H <=> F + HF""", + kinetics = Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is F2 + H <=> F + HF""", ) entry( index = 841, label = "F2 + CF3 <=> CF4 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is F2 + CF3 <=> CF4 + F""", + kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is F2 + CF3 <=> CF4 + F""", ) entry( index = 842, label = "CH3 + F2 <=> CH3F + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3 + F2 <=> CH3F + F""", + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3 + F2 <=> CH3F + F""", ) entry( index = 843, label = "CF2 + F2 <=> CF3 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF2 + F2 <=> CF3 + F""", + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF2 + F2 <=> CF3 + F""", ) entry( index = 844, label = "CFO + F2 <=> CF2O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFO + F2 <=> CF2O + F""", + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFO + F2 <=> CF2O + F""", ) entry( index = 845, label = "H2 + F2 <=> HF + F + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is H2 + F2 <=> HF + F + H""", + kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is H2 + F2 <=> HF + F + H""", ) entry( index = 846, label = "F2 + CO <=> CFO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is F2 + CO <=> CFO + F""", + kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is F2 + CO <=> CFO + F""", ) entry( index = 847, label = "C + F2 <=> CF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C + F2 <=> CF + F""", + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C + F2 <=> CF + F""", ) entry( index = 848, label = "CF + F2 <=> CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF + F2 <=> CF2 + F""", + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF + F2 <=> CF2 + F""", ) entry( index = 849, label = "C2H4 + F2 <=> CH2F-CH2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is C2H4 + F2 <=> CH2F-CH2 + F""", + kinetics = Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C2H4 + F2 <=> CH2F-CH2 + F""", ) entry( index = 850, label = "CH4 + F2 <=> CH3 + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH4 + F2 <=> CH3 + HF + F""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH4 + F2 <=> CH3 + HF + F""", ) entry( index = 851, label = "OH + F2 <=> HF + F + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is OH + F2 <=> HF + F + O""", + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is OH + F2 <=> HF + F + O""", ) entry( index = 852, label = "CF3CHCH2 + OH <=> CF3COCH3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + OH <=> CF3COCH3 + H""", + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CF3COCH3 + H""", ) entry( index = 853, label = "CF3CHCH2 + H <=> C2H4 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6070,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + H <=> C2H4 + CF3""", + kinetics = Arrhenius(A=(9.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + H <=> C2H4 + CF3""", ) entry( index = 854, label = "CF3CHCH2 + H <=> CF3CCH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + H <=> CF3CCH2 + H2""", + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + H <=> CF3CCH2 + H2""", ) entry( index = 855, label = "CF3CHCH2 + O <=> CH3CO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + O <=> CH3CO + CF3""", + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + O <=> CH3CO + CF3""", ) entry( index = 856, label = "CF3CHCH2 + OH <=> CH3CHO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + OH <=> CH3CHO + CF3""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CH3CHO + CF3""", ) entry( index = 857, label = "CF3CHCH2 + CH3 <=> C3H6 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + CH3 <=> C3H6 + CF3""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + CH3 <=> C3H6 + CF3""", ) entry( index = 858, label = "CF3CHCH2 + F <=> HF + CF3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + F <=> HF + CF3CCH2""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + F <=> HF + CF3CCH2""", ) entry( index = 859, label = "CF3CHCH2 + F <=> CF4 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + F <=> CF4 + C2H3""", + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + F <=> CF4 + C2H3""", ) entry( index = 860, label = "CF3CHCH2 + F <=> CF3 + CH2CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + F <=> CF3 + CH2CHF""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + F <=> CF3 + CH2CHF""", ) entry( index = 861, label = "CF3CHCH2 + CF2 <=> CH2CF2 + CHFCF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + CF2 <=> CH2CF2 + CHFCF2""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + CF2 <=> CH2CF2 + CHFCF2""", ) entry( index = 862, label = "CF3CHCH2 + CF3 <=> CHF3 + CF3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + CF3 <=> CHF3 + CF3CCH2""", + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + CF3 <=> CHF3 + CF3CCH2""", ) entry( index = 863, label = "CF3CHCH2 + CF3 <=> CF3-CF3 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 + CF3 <=> CF3-CF3 + C2H3""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 + CF3 <=> CF3-CF3 + C2H3""", ) entry( index = 864, label = "CF3CHCH2 <=> CF3 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+16,'s^-1'), n=0, Ea=(109000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 <=> CF3 + C2H3""", + kinetics = Arrhenius(A=(8e+16,'s^-1'), n=0, Ea=(109000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 <=> CF3 + C2H3""", ) entry( index = 865, label = "CF3CHCH2 <=> CF3CCH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(63000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 <=> CF3CCH + H2""", + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(63000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 <=> CF3CCH + H2""", ) entry( index = 866, label = "CF3CHCH2 <=> CHF3 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+15,'s^-1'), n=0, Ea=(68100,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 <=> CHF3 + C2H2""", + kinetics = Arrhenius(A=(1.5e+15,'s^-1'), n=0, Ea=(68100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 <=> CHF3 + C2H2""", ) entry( index = 867, label = "CF3CHCH2 <=> CF2 + CH2CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(77000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CHCH2 <=> CF2 + CH2CHF""", + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(77000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CHCH2 <=> CF2 + CH2CHF""", ) entry( index = 868, label = "CF3CCH + H <=> CF3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + H <=> CF3CCH2""", + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + H <=> CF3CCH2""", ) entry( index = 869, label = "CF3CCH2 <=> C2H2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 <=> C2H2 + CF3""", + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 <=> C2H2 + CF3""", ) entry( index = 870, label = "CF3CCH2 + O2 <=> CF3CCH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + O2 <=> CF3CCH + HO2""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + O2 <=> CF3CCH + HO2""", ) entry( index = 871, label = "CF3CCH2 + H <=> C2H3 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + H <=> C2H3 + CF3""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + H <=> C2H3 + CF3""", ) entry( index = 872, label = "CF3CCH2 + H <=> CF3CCH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + H <=> CF3CCH + H2""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + H <=> CF3CCH + H2""", ) entry( index = 873, label = "CF3CCH2 + O <=> CH2CO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + O <=> CH2CO + CF3""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CH2CO + CF3""", ) entry( index = 874, label = "CF3CCH2 + O <=> CF3CCH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + O <=> CF3CCH + OH""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CF3CCH + OH""", ) entry( index = 875, label = "CF3CCH2 + OH <=> CH2CO + CF3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + OH <=> CH2CO + CF3 + H""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CH2CO + CF3 + H""", ) entry( index = 876, label = "CF3CCH2 + OH <=> CF3CCH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + OH <=> CF3CCH + H2O""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CF3CCH + H2O""", ) entry( index = 877, label = "CF3CCH2 + CH3 <=> CH3CCH2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + CH3 <=> CH3CCH2 + CF3""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + CH3 <=> CH3CCH2 + CF3""", ) entry( index = 878, label = "CF3CCH2 + CH3 <=> CF3CCH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + CH3 <=> CF3CCH + CH4""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + CH3 <=> CF3CCH + CH4""", ) entry( index = 879, label = "CF3CCH2 + F <=> CF3CCH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + F <=> CF3CCH + HF""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + F <=> CF3CCH + HF""", ) entry( index = 880, label = "CF3CCH2 + CF2 <=> CHF2 + CF3CCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + CF2 <=> CHF2 + CF3CCH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + CF2 <=> CHF2 + CF3CCH""", ) entry( index = 881, label = "CF3CCH2 + CF3 <=> CHF3 + CF3CCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + CF3 <=> CHF3 + CF3CCH""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + CF3 <=> CHF3 + CF3CCH""", ) entry( index = 882, label = "CF3CCH + H <=> C2H2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + H <=> C2H2 + CF3""", + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + H <=> C2H2 + CF3""", ) entry( index = 883, label = "CF3CCH + O <=> HCCO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + O <=> HCCO + CF3""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + O <=> HCCO + CF3""", ) entry( index = 884, label = "CF3CCH + OH <=> CH2CO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + OH <=> CH2CO + CF3""", + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + OH <=> CH2CO + CF3""", ) entry( index = 885, label = "CH3CO + CF3 <=> CF3COCH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3CO + CF3 <=> CF3COCH3""", + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3CO + CF3 <=> CF3COCH3""", ) entry( index = 886, label = "CH3CO + CF3 <=> CH2CO + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3CO + CF3 <=> CH2CO + CHF3""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3CO + CF3 <=> CH2CO + CHF3""", ) entry( index = 887, label = "CH3CO + F <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3CO + F <=> CH2CO + HF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3CO + F <=> CH2CO + HF""", ) entry( index = 888, label = "CH3CO + CF3 <=> CO + CH3 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH3CO + CF3 <=> CO + CH3 + CF3""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH3CO + CF3 <=> CO + CH3 + CF3""", ) entry( index = 889, label = "CF3COCH3 + CF3 <=> CH2CO + CHF3 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(21500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3COCH3 + CF3 <=> CH2CO + CHF3 + CF3""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(21500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + CF3 <=> CH2CO + CHF3 + CF3""", ) entry( index = 890, label = "CF3COCH3 + H <=> CH2CO + H2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3COCH3 + H <=> CH2CO + H2 + CF3""", + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + H <=> CH2CO + H2 + CF3""", ) entry( index = 891, label = "CF3COCH3 + OH <=> CH2CO + H2O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3COCH3 + OH <=> CH2CO + H2O + CF3""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + OH <=> CH2CO + H2O + CF3""", ) entry( index = 892, label = "CF3COCH3 + F <=> HF + CH2CO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3COCH3 + F <=> HF + CH2CO + CF3""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3COCH3 + F <=> HF + CH2CO + CF3""", ) entry( index = 893, label = "CF3CCH + F <=> CF3 + C2HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(12500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + F <=> CF3 + C2HF""", + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(12500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + F <=> CF3 + C2HF""", ) entry( index = 894, label = "CF3CCH + CF2 <=> CF2CF2 + C2HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + CF2 <=> CF2CF2 + C2HF""", + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + CF2 <=> CF2CF2 + C2HF""", ) entry( index = 895, label = "CF3CCH + CF3 <=> CF2CF2 + CF2CH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(29000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + CF3 <=> CF2CF2 + CF2CH""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(29000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + CF3 <=> CF2CF2 + CF2CH""", ) entry( index = 896, label = "CF3CCH + O <=> CO + CHFCF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH + O <=> CO + CHFCF2""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH + O <=> CO + CHFCF2""", ) entry( index = 897, label = "CHFCCF3 <=> CF3 + C2HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 <=> CF3 + C2HF""", + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCCF3 <=> CF3 + C2HF""", ) entry( @@ -7277,8 +7277,8 @@ label = "C3H8 + F <=> C3H7 + HF", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is C3H8 + F <=> C3H7 + HF""", + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C3H8 + F <=> C3H7 + HF""", ) entry( @@ -7286,8 +7286,8 @@ label = "C3H8 + CF3 <=> C3H7 + CHF3", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is C3H8 + CF3 <=> C3H7 + CHF3""", + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> C3H7 + CHF3""", ) entry( @@ -7295,400 +7295,400 @@ label = "C3H8 + CF3-CF2 <=> C3H7 + CHF2-CF3", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K'))]), - shortDesc = u"""The chemkin file reaction is C3H8 + CF3-CF2 <=> C3H7 + CHF2-CF3""", + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> C3H7 + CHF2-CF3""", ) entry( index = 901, label = "CHFCHCF3 <=> HF + CF3CCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+51,'s^-1'), n=-10.897, Ea=(102870,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 <=> HF + CF3CCH""", + kinetics = Arrhenius(A=(3e+51,'s^-1'), n=-10.897, Ea=(102870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 <=> HF + CF3CCH""", ) entry( index = 902, label = "CHFCHCF3 <=> CF3 + CHFCH[Z]", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(116000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 <=> CF3 + CHFCH[Z]""", + kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(116000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 <=> CF3 + CHFCH[Z]""", ) entry( index = 903, label = "CHFCHCF3 + O2 <=> CFCHCF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.02e+12,'cm^3/(mol*s)'), n=0, Ea=(57640,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O2 <=> CFCHCF3 + HO2""", + kinetics = Arrhenius(A=(4.02e+12,'cm^3/(mol*s)'), n=0, Ea=(57640,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + O2 <=> CFCHCF3 + HO2""", ) entry( index = 904, label = "CHFCHCF3 + O2 <=> CHFCCF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.02e+12,'cm^3/(mol*s)'), n=0, Ea=(57640,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O2 <=> CHFCCF3 + HO2""", + kinetics = Arrhenius(A=(3.02e+12,'cm^3/(mol*s)'), n=0, Ea=(57640,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + O2 <=> CHFCCF3 + HO2""", ) entry( index = 905, label = "CHFCCF3 + H <=> CHFCHCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + H <=> CHFCHCF3""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCCF3 + H <=> CHFCHCF3""", ) entry( index = 906, label = "CFCHCF3 + H <=> CHFCHCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + H <=> CHFCHCF3""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCHCF3 + H <=> CHFCHCF3""", ) entry( index = 907, label = "CHFCHCF3 + H <=> CFCHCF3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(16000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + H <=> CFCHCF3 + H2""", + kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(16000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + H <=> CFCHCF3 + H2""", ) entry( index = 908, label = "CHFCHCF3 + H <=> CHFCCF3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + H <=> CHFCCF3 + H2""", + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(18000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + H <=> CHFCCF3 + H2""", ) entry( index = 909, label = "CHFCHCF3 + H <=> CF3 + CH2CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + H <=> CF3 + CH2CHF""", + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + H <=> CF3 + CH2CHF""", ) entry( index = 910, label = "CHFCHCF3 + O <=> CFCHCF3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0.7, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O <=> CFCHCF3 + OH""", + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0.7, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + O <=> CFCHCF3 + OH""", ) entry( index = 911, label = "CHFCHCF3 + O <=> CHFCCF3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0.7, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O <=> CHFCCF3 + OH""", + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0.7, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + O <=> CHFCCF3 + OH""", ) entry( index = 912, label = "CHFCHCF3 + O <=> CFO + CF3-CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O <=> CFO + CF3-CH2""", + kinetics = Arrhenius(A=(6.5e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + O <=> CFO + CF3-CH2""", ) entry( index = 913, label = "CHFCHCF3 + O <=> CF3 + CH2F + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + O <=> CF3 + CH2F + CO""", + kinetics = Arrhenius(A=(3.25e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + O <=> CF3 + CH2F + CO""", ) entry( index = 914, label = "CHFCHCF3 + OH <=> CFCHCF3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + OH <=> CFCHCF3 + H2O""", + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + OH <=> CFCHCF3 + H2O""", ) entry( index = 915, label = "CHFCHCF3 + OH <=> CHFCCF3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + OH <=> CHFCCF3 + H2O""", + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + OH <=> CHFCCF3 + H2O""", ) entry( index = 916, label = "CHFCHCF3 + OH <=> CHFO + CF3-CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.75e+11,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + OH <=> CHFO + CF3-CH2""", + kinetics = Arrhenius(A=(3.75e+11,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + OH <=> CHFO + CF3-CH2""", ) entry( index = 917, label = "CHFCHCF3 + F <=> HF + CFCHCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + F <=> HF + CFCHCF3""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + F <=> HF + CFCHCF3""", ) entry( index = 918, label = "CHFCHCF3 + F <=> HF + CHFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + F <=> HF + CHFCCF3""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(8500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + F <=> HF + CHFCCF3""", ) entry( index = 919, label = "CHFCHCF3 + F <=> CF3 + CH2CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + F <=> CF3 + CH2CF2""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + F <=> CF3 + CH2CF2""", ) entry( index = 920, label = "CHFCHCF3 + F <=> CF3 + CHFCHF[Z]", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + F <=> CF3 + CHFCHF[Z]""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + F <=> CF3 + CHFCHF[Z]""", ) entry( index = 921, label = "CHFCHCF3 + CF3 <=> CHF3 + CFCHCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + CF3 <=> CHF3 + CFCHCF3""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + CF3 <=> CHF3 + CFCHCF3""", ) entry( index = 922, label = "CHFCHCF3 + CF3 <=> CHF3 + CHFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCHCF3 + CF3 <=> CHF3 + CHFCCF3""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCHCF3 + CF3 <=> CHF3 + CHFCCF3""", ) entry( index = 923, label = "CFCHCF3 <=> CF3 + C2HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(55000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 <=> CF3 + C2HF""", + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(55000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCHCF3 <=> CF3 + C2HF""", ) entry( index = 924, label = "CHFCCF3 + O2 <=> HO2 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + O2 <=> HO2 + CFCCF3""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCCF3 + O2 <=> HO2 + CFCCF3""", ) entry( index = 925, label = "CFCHCF3 + O2 <=> HO2 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + O2 <=> HO2 + CFCCF3""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCHCF3 + O2 <=> HO2 + CFCCF3""", ) entry( index = 926, label = "CHFCCF3 + H <=> CF3 + CHFCH[Z]", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + H <=> CF3 + CHFCH[Z]""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCCF3 + H <=> CF3 + CHFCH[Z]""", ) entry( index = 927, label = "CFCHCF3 + H <=> CF3 + CH2CF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + H <=> CF3 + CH2CF""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCHCF3 + H <=> CF3 + CH2CF""", ) entry( index = 928, label = "CHFCCF3 + H <=> H2 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + H <=> H2 + CFCCF3""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCCF3 + H <=> H2 + CFCCF3""", ) entry( index = 929, label = "CHFCCF3 + H <=> HF + CF3CCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + H <=> HF + CF3CCH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCCF3 + H <=> HF + CF3CCH""", ) entry( index = 930, label = "CFCHCF3 + H <=> H2 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + H <=> H2 + CFCCF3""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCHCF3 + H <=> H2 + CFCCF3""", ) entry( index = 931, label = "CFCHCF3 + H <=> HF + CF3CCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + H <=> HF + CF3CCH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCHCF3 + H <=> HF + CF3CCH""", ) entry( index = 932, label = "CHFCCF3 + OH <=> H2O + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + OH <=> H2O + CFCCF3""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCCF3 + OH <=> H2O + CFCCF3""", ) entry( index = 933, label = "CFCHCF3 + OH <=> H2O + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + OH <=> H2O + CFCCF3""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCHCF3 + OH <=> H2O + CFCCF3""", ) entry( index = 934, label = "CHFCCF3 + OH <=> CF3 + CH2CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + OH <=> CF3 + CH2CFO""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCCF3 + OH <=> CF3 + CH2CFO""", ) entry( index = 935, label = "CFCHCF3 + OH <=> CF3 + CH2CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + OH <=> CF3 + CH2CFO""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCHCF3 + OH <=> CF3 + CH2CFO""", ) entry( index = 936, label = "CHFCCF3 + CH3 <=> CH4 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + CH3 <=> CH4 + CFCCF3""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCCF3 + CH3 <=> CH4 + CFCCF3""", ) entry( index = 937, label = "CFCHCF3 + CH3 <=> CH4 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + CH3 <=> CH4 + CFCCF3""", + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCHCF3 + CH3 <=> CH4 + CFCCF3""", ) entry( index = 938, label = "CHFCCF3 + CF3 <=> CHF3 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + CF3 <=> CHF3 + CFCCF3""", + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCCF3 + CF3 <=> CHF3 + CFCCF3""", ) entry( index = 939, label = "CFCHCF3 + CF3 <=> CHF3 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + CF3 <=> CHF3 + CFCCF3""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCHCF3 + CF3 <=> CHF3 + CFCCF3""", ) entry( index = 940, label = "CHFCCF3 + CF2 <=> CHF2 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + CF2 <=> CHF2 + CFCCF3""", + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCCF3 + CF2 <=> CHF2 + CFCCF3""", ) entry( index = 941, label = "CFCHCF3 + CF2 <=> CHF2 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + CF2 <=> CHF2 + CFCCF3""", + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCHCF3 + CF2 <=> CHF2 + CFCCF3""", ) entry( index = 942, label = "CHFCCF3 + F <=> HF + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + F <=> HF + CFCCF3""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCCF3 + F <=> HF + CFCCF3""", ) entry( index = 943, label = "CFCHCF3 + F <=> HF + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + F <=> HF + CFCCF3""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCHCF3 + F <=> HF + CFCCF3""", ) entry( index = 944, label = "CHFCCF3 + F <=> CF3 + CHFCF[Z]", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CHFCCF3 + F <=> CF3 + CHFCF[Z]""", + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CHFCCF3 + F <=> CF3 + CHFCF[Z]""", ) entry( index = 945, label = "CFCHCF3 + F <=> CF3 + CHFCF[Z]", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCHCF3 + F <=> CF3 + CHFCF[Z]""", + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCHCF3 + F <=> CF3 + CHFCF[Z]""", ) entry( index = 946, label = "CH2CFO <=> CH2F + CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2e+16,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), - shortDesc = u"""The chemkin file reaction is CH2CFO <=> CH2F + CO""", + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2e+16,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), + shortDesc = """The chemkin file reaction is CH2CFO <=> CH2F + CO""", ) entry( index = 947, label = "CH2CFO + H <=> CH3 + CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFO + H <=> CH3 + CFO""", + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFO + H <=> CH3 + CFO""", ) entry( index = 948, label = "CH2CFO + F <=> CH2F + CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFO + F <=> CH2F + CFO""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFO + F <=> CH2F + CFO""", ) entry( index = 949, label = "CH2CFO + CF3 <=> CF3-CH2 + CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFO + CF3 <=> CF3-CH2 + CFO""", + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFO + CF3 <=> CF3-CH2 + CFO""", ) entry( @@ -7696,303 +7696,303 @@ label = "CH2CFCF3 => CF3 + CH2CF", degeneracy = 1.0, reversible = False, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5e+16,'s^-1'), n=0, Ea=(107000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.4e+18,'cm^3/(mol*s)'), n=0, Ea=(108700,'cal/mol'), T0=(1,'K')), efficiencies={'C=C(F)C(F)(F)F': 10.0, 'C': 2.0, 'O=C(F)F': 5.0, 'FC(F)F': 6.0, 'O=C=O': 2.0, 'F': 2.0, 'CC': 3.0, 'FC(F)(F)F': 6.0, 'O': 9.0, 'CF': 6.0, 'FCF': 6.0, '[C-]#[O+]': 1.5}), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 => CF3 + CH2CF""", + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5e+16,'s^-1'), n=0, Ea=(107000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.4e+18,'cm^3/(mol*s)'), n=0, Ea=(108700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'C=C(F)C(F)(F)F': 10.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C(F)F': 5.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 => CF3 + CH2CF""", ) entry( index = 951, label = "CH2CFCF3 <=> CF3CCH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+44,'s^-1'), n=-8.492, Ea=(99304,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 <=> CF3CCH + HF""", + kinetics = Arrhenius(A=(1.1e+44,'s^-1'), n=-8.492, Ea=(99304,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 <=> CF3CCH + HF""", ) entry( index = 952, label = "CF3CCH2 + F <=> CH2CFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3CCH2 + F <=> CH2CFCF3""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3CCH2 + F <=> CH2CFCF3""", ) entry( index = 953, label = "CH-CFCF3 + H <=> CH2CFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + H <=> CH2CFCF3""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH-CFCF3 + H <=> CH2CFCF3""", ) entry( index = 954, label = "CH2CFCF3 + O2 <=> CH-CFCF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.02e+12,'cm^3/(mol*s)'), n=0, Ea=(57640,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + O2 <=> CH-CFCF3 + HO2""", + kinetics = Arrhenius(A=(6.02e+12,'cm^3/(mol*s)'), n=0, Ea=(57640,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O2 <=> CH-CFCF3 + HO2""", ) entry( index = 955, label = "CH2CFCF3 + H <=> CH-CFCF3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(16000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + H <=> CH-CFCF3 + H2""", + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(16000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> CH-CFCF3 + H2""", ) entry( index = 956, label = "CH2CFCF3 + H <=> CH2CHF + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + H <=> CH2CHF + CF3""", + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> CH2CHF + CF3""", ) entry( index = 957, label = "CH2CFCF3 + OH <=> CH-CFCF3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6800,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + OH <=> CH-CFCF3 + H2O""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH-CFCF3 + H2O""", ) entry( index = 958, label = "CH2CFCF3 + OH <=> CH3 + CF3COF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+11,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + OH <=> CH3 + CF3COF""", + kinetics = Arrhenius(A=(7.5e+11,'cm^3/(mol*s)'), n=0, Ea=(240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH3 + CF3COF""", ) entry( index = 959, label = "CH2CFCF3 + O <=> CH-CFCF3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0.7, Ea=(15000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + O <=> CH-CFCF3 + OH""", + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0.7, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CH-CFCF3 + OH""", ) entry( index = 960, label = "CH2CFCF3 + O <=> CF3-CHF + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + O <=> CF3-CHF + HCO""", + kinetics = Arrhenius(A=(6.5e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CF3-CHF + HCO""", ) entry( index = 961, label = "CH2CFCF3 + O <=> CH2F + CO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + O <=> CH2F + CO + CF3""", + kinetics = Arrhenius(A=(3.25e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CH2F + CO + CF3""", ) entry( index = 962, label = "CH2CFCF3 + CF3 <=> CH-CFCF3 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + CF3 <=> CH-CFCF3 + CHF3""", + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(22000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + CF3 <=> CH-CFCF3 + CHF3""", ) entry( index = 963, label = "CH2CFCF3 + CH3 <=> CH-CFCF3 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + CH3 <=> CH-CFCF3 + CH4""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + CH3 <=> CH-CFCF3 + CH4""", ) entry( index = 964, label = "CH2CFCF3 + F <=> CH-CFCF3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + F <=> CH-CFCF3 + HF""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + F <=> CH-CFCF3 + HF""", ) entry( index = 965, label = "CH2CFCF3 + F <=> CH2CF2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + F <=> CH2CF2 + CF3""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + F <=> CH2CF2 + CF3""", ) entry( index = 966, label = "CH2CFCF3 + F <=> CHFCHF[Z] + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CFCF3 + F <=> CHFCHF[Z] + CF3""", + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CFCF3 + F <=> CHFCHF[Z] + CF3""", ) entry( index = 967, label = "CH-CFCF3 <=> CF3CCH + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(57000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 <=> CF3CCH + F""", + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(57000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH-CFCF3 <=> CF3CCH + F""", ) entry( index = 968, label = "CH-CFCF3 <=> CF3 + C2HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(45000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 <=> CF3 + C2HF""", + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(45000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH-CFCF3 <=> CF3 + C2HF""", ) entry( index = 969, label = "CH-CFCF3 + O2 <=> HO2 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + O2 <=> HO2 + CFCCF3""", + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH-CFCF3 + O2 <=> HO2 + CFCCF3""", ) entry( index = 970, label = "CH-CFCF3 + H <=> CF3 + CH2CF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + H <=> CF3 + CH2CF""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH-CFCF3 + H <=> CF3 + CH2CF""", ) entry( index = 971, label = "CH-CFCF3 + H <=> H2 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + H <=> H2 + CFCCF3""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH-CFCF3 + H <=> H2 + CFCCF3""", ) entry( index = 972, label = "CH-CFCF3 + H <=> HF + CF3CCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + H <=> HF + CF3CCH""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH-CFCF3 + H <=> HF + CF3CCH""", ) entry( index = 973, label = "CH-CFCF3 + OH <=> CF3 + CH2CFO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + OH <=> CF3 + CH2CFO""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH-CFCF3 + OH <=> CF3 + CH2CFO""", ) entry( index = 974, label = "CH-CFCF3 + OH <=> H2O + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + OH <=> H2O + CFCCF3""", + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH-CFCF3 + OH <=> H2O + CFCCF3""", ) entry( index = 975, label = "CH-CFCF3 + CH3 <=> CH4 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + CH3 <=> CH4 + CFCCF3""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH-CFCF3 + CH3 <=> CH4 + CFCCF3""", ) entry( index = 976, label = "CH-CFCF3 + CF3 <=> CHF3 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + CF3 <=> CHF3 + CFCCF3""", + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH-CFCF3 + CF3 <=> CHF3 + CFCCF3""", ) entry( index = 977, label = "CH-CFCF3 + CF2 <=> CHF2 + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + CF2 <=> CHF2 + CFCCF3""", + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH-CFCF3 + CF2 <=> CHF2 + CFCCF3""", ) entry( index = 978, label = "CH-CFCF3 + F <=> HF + CFCCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + F <=> HF + CFCCF3""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH-CFCF3 + F <=> HF + CFCCF3""", ) entry( index = 979, label = "CH-CFCF3 + F <=> CF3 + CHFCF[Z]", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH-CFCF3 + F <=> CF3 + CHFCF[Z]""", + kinetics = Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH-CFCF3 + F <=> CF3 + CHFCF[Z]""", ) entry( index = 980, label = "CFCCF3 + H <=> CF3 + C2HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCCF3 + H <=> CF3 + C2HF""", + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCCF3 + H <=> CF3 + C2HF""", ) entry( index = 981, label = "CFCCF3 + O <=> CF3 + CFCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCCF3 + O <=> CF3 + CFCO""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCCF3 + O <=> CF3 + CFCO""", ) entry( index = 982, label = "CFCCF3 + OH <=> CF3 + CHFCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCCF3 + OH <=> CF3 + CHFCO""", + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCCF3 + OH <=> CF3 + CHFCO""", ) entry( index = 983, label = "CFCCF3 + F <=> CF3 + C2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCCF3 + F <=> CF3 + C2F2""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCCF3 + F <=> CF3 + C2F2""", ) entry( index = 984, label = "CFCCF3 <=> CF2 + C2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+15,'s^-1'), n=0, Ea=(89000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CFCCF3 <=> CF2 + C2F2""", + kinetics = Arrhenius(A=(3e+15,'s^-1'), n=0, Ea=(89000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CFCCF3 <=> CF2 + C2F2""", ) entry( index = 985, label = "CH2CF + CF3 <=> CF3CCH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.18e+13,'cm^3/(mol*s)'), n=0, Ea=(5880,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CH2CF + CF3 <=> CF3CCH + HF""", + kinetics = Arrhenius(A=(1.18e+13,'cm^3/(mol*s)'), n=0, Ea=(5880,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CH2CF + CF3 <=> CF3CCH + HF""", ) entry( index = 986, label = "F + CH2CO <=> HF + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is F + CH2CO <=> HF + HCCO""", + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is F + CH2CO <=> HF + HCCO""", ) entry( index = 987, label = "CF3-CF3 + F <=> CF3 + CF4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), - shortDesc = u"""The chemkin file reaction is CF3-CF3 + F <=> CF3 + CF4""", + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), + shortDesc = """The chemkin file reaction is CF3-CF3 + F <=> CF3 + CF4""", ) diff --git a/input/kinetics/libraries/YF/full/reactions.py b/input/kinetics/libraries/YF/full/reactions.py index 2709d02a1d..cad1f2e641 100644 --- a/input/kinetics/libraries/YF/full/reactions.py +++ b/input/kinetics/libraries/YF/full/reactions.py @@ -20,13 +20,12 @@ Changed a few '1.00+123' type expressions into '1.OE+123' so they are valid scientific notation. """ - autoGenerated=False entry( index = 0, label = "H + O2 <=> O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.203e+16,'cm^3/(mol*s)'), n=-0.671, Ea=(17041,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.203e+16,'cm^3/(mol*s)'), n=-0.671, Ea=(17041,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + O2 <=> O + OH""", ) @@ -34,7 +33,7 @@ index = 1, label = "O + H2 <=> H + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(45890,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(45890,'cm^3/(mol*s)'), n=2.7, Ea=(6260,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + H2 <=> H + OH""", ) @@ -42,7 +41,7 @@ index = 2, label = "OH + H2 <=> H + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.734e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.734e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + H2 <=> H + H2O""", ) @@ -50,7 +49,7 @@ index = 3, label = "OH + OH <=> O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(39730,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(39730,'cm^3/(mol*s)'), n=2.4, Ea=(-2110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + OH <=> O + H2O""", ) @@ -58,7 +57,7 @@ index = 4, label = "H + H <=> H2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.78e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 0.0, '[Ar]': 0.63, '[H][H]': 0.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.78e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 0.0, '[Ar]': 0.63, '[H][H]': 0.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + H <=> H2""", ) @@ -66,7 +65,7 @@ index = 5, label = "H + H + H2 <=> H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + H + H2 <=> H2 + H2""", ) @@ -74,7 +73,7 @@ index = 6, label = "H + H + H2O <=> H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.624e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.624e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + H + H2O <=> H2 + H2O""", ) @@ -82,7 +81,7 @@ index = 7, label = "H + H + CO2 <=> H2 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + H + CO2 <=> H2 + CO2""", ) @@ -90,7 +89,7 @@ index = 8, label = "H + OH <=> H2O", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 6.3, 'O=C=O': 3.6, '[Ar]': 0.38, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 6.3, 'O=C=O': 3.6, '[Ar]': 0.38, '[C-]#[O+]': 1.75, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H + OH <=> H2O""", ) @@ -98,7 +97,7 @@ index = 9, label = "O + H <=> OH", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.428e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.428e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + H <=> OH""", ) @@ -106,7 +105,7 @@ index = 10, label = "O + O <=> O2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 15.4, 'O=C=O': 3.6, '[Ar]': 0.83, '[C-]#[O+]': 1.75, '[H][H]': 2.4}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={'O': 15.4, 'O=C=O': 3.6, '[Ar]': 0.83, '[C-]#[O+]': 1.75, '[H][H]': 2.4}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is O + O <=> O2""", ) @@ -114,7 +113,7 @@ index = 11, label = "H + O2 <=> HO2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.139e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.594e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={'O': 11.89, 'O=C=O': 2.18, '[Ar]': 0.4, '[C-]#[O+]': 1.09, '[O][O]': 0.85}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.139e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.594e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'O': 11.89, 'O=C=O': 2.18, '[Ar]': 0.4, '[C-]#[O+]': 1.09, '[O][O]': 0.85}), shortDesc = """The chemkin file reaction is H + O2 <=> HO2""", ) @@ -122,7 +121,7 @@ index = 12, label = "H2 + O2 <=> HO2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(591600,'cm^3/(mol*s)'), n=2.433, Ea=(53502,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(591600,'cm^3/(mol*s)'), n=2.433, Ea=(53502,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + O2 <=> HO2 + H""", ) @@ -130,7 +129,7 @@ index = 13, label = "OH + OH <=> H2O2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.11e+14,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.01e+17,'cm^6/(mol^2*s)'), n=-0.584, Ea=(-2293,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), efficiencies={'O': 6.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.11e+14,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.01e+17,'cm^6/(mol^2*s)'), n=-0.584, Ea=(-2293,'cal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1756,'K'), T2=(5182,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'O': 6.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is OH + OH <=> H2O2""", ) @@ -138,7 +137,7 @@ index = 14, label = "HO2 + H <=> O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(671,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + H <=> O + H2O""", ) @@ -146,7 +145,7 @@ index = 15, label = "HO2 + H <=> OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.743e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.743e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + H <=> OH + OH""", ) @@ -154,7 +153,7 @@ index = 16, label = "HO2 + O <=> OH + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + O <=> OH + O2""", ) @@ -163,7 +162,7 @@ label = "HO2 + HO2 <=> O2 + H2O2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1630,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + HO2 <=> O2 + H2O2""", ) @@ -172,7 +171,7 @@ label = "OH + HO2 <=> H2O + O2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.41e+18,'cm^3/(mol*s)'), n=-1.76, Ea=(60,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+85,'cm^3/(mol*s)'), n=-22.3, Ea=(26900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.074e+71,'cm^3/(mol*s)'), n=-16.72, Ea=(32900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=2, Ea=(40000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+136,'cm^3/(mol*s)'), n=-40, Ea=(34800,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.41e+18,'cm^3/(mol*s)'), n=-1.76, Ea=(60,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+85,'cm^3/(mol*s)'), n=-22.3, Ea=(26900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.074e+71,'cm^3/(mol*s)'), n=-16.72, Ea=(32900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=2, Ea=(40000,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1e+136,'cm^3/(mol*s)'), n=-40, Ea=(34800,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + HO2 <=> H2O + O2""", ) @@ -180,7 +179,7 @@ index = 19, label = "H2O2 + H <=> HO2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.05e+06,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.05e+06,'cm^3/(mol*s)'), n=2, Ea=(5200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + H <=> HO2 + H2""", ) @@ -188,7 +187,7 @@ index = 20, label = "H2O2 + H <=> OH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + H <=> OH + H2O""", ) @@ -196,7 +195,7 @@ index = 21, label = "H2O2 + O <=> OH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + O <=> OH + HO2""", ) @@ -205,7 +204,7 @@ label = "H2O2 + OH <=> HO2 + H2O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+41,'cm^3/(mol*s)'), n=-7, Ea=(37600,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(427,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+41,'cm^3/(mol*s)'), n=-7, Ea=(37600,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + OH <=> HO2 + H2O""", ) @@ -213,7 +212,7 @@ index = 23, label = "CO + O <=> CO2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2384,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4191,'cal/mol'), T0=(1,'K')), efficiencies={'O': 12.0, 'O=C=O': 3.6, '[Ar]': 0.7, '[C-]#[O+]': 1.75, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + O <=> CO2""", ) @@ -222,7 +221,7 @@ label = "CO + OH <=> CO2 + H", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(58720,'cm^3/(mol*s)'), n=2.053, Ea=(-355.67,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.83,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(58720,'cm^3/(mol*s)'), n=2.053, Ea=(-355.67,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(331.83,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + OH <=> CO2 + H""", ) @@ -230,7 +229,7 @@ index = 25, label = "CO + O2 <=> CO2 + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + O2 <=> CO2 + O""", ) @@ -238,7 +237,7 @@ index = 26, label = "CO + HO2 <=> CO2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17942.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17942.6,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + HO2 <=> CO2 + OH""", ) @@ -246,7 +245,7 @@ index = 27, label = "HCO + H <=> CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.592e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.592e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + H <=> CO + H2""", ) @@ -254,7 +253,7 @@ index = 28, label = "HCO + O <=> CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + O <=> CO + OH""", ) @@ -262,7 +261,7 @@ index = 29, label = "HCO + O <=> CO2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + O <=> CO2 + H""", ) @@ -270,7 +269,7 @@ index = 30, label = "HCO + OH <=> CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + OH <=> CO + H2O""", ) @@ -278,7 +277,7 @@ index = 31, label = "HCO <=> CO + H", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.74e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 3.6, '[C-]#[O+]': 1.75, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.74e+17,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), efficiencies={'O': 0.0, 'O=C=O': 3.6, '[C-]#[O+]': 1.75, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO <=> CO + H""", ) @@ -286,7 +285,7 @@ index = 32, label = "HCO + H2O <=> CO + H + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.122e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.122e+18,'cm^3/(mol*s)'), n=-1, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + H2O <=> CO + H + H2O""", ) @@ -294,7 +293,7 @@ index = 33, label = "HCO + O2 <=> CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.408e+10,'cm^3/(mol*s)'), n=0.807, Ea=(-727,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.408e+10,'cm^3/(mol*s)'), n=0.807, Ea=(-727,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + O2 <=> CO + HO2""", ) @@ -302,7 +301,7 @@ index = 34, label = "CO + H2 <=> CH2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84350,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CO + H2 <=> CH2O""", ) @@ -310,7 +309,7 @@ index = 35, label = "C + OH <=> CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C + OH <=> CO + H""", ) @@ -318,7 +317,7 @@ index = 36, label = "C + O2 <=> CO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(576,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C + O2 <=> CO + O""", ) @@ -326,7 +325,7 @@ index = 37, label = "CH + H <=> C + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + H <=> C + H2""", ) @@ -334,7 +333,7 @@ index = 38, label = "CH + O <=> CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + O <=> CO + H""", ) @@ -342,7 +341,7 @@ index = 39, label = "CH + OH <=> HCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + OH <=> HCO + H""", ) @@ -350,7 +349,7 @@ index = 40, label = "CH + H2 <=> CH2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.107e+08,'cm^3/(mol*s)'), n=1.79, Ea=(1670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.107e+08,'cm^3/(mol*s)'), n=1.79, Ea=(1670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + H2 <=> CH2 + H""", ) @@ -358,7 +357,7 @@ index = 41, label = "CH + H2O <=> CH2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-755,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + H2O <=> CH2O + H""", ) @@ -366,7 +365,7 @@ index = 42, label = "CH + O2 <=> HCO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + O2 <=> HCO + O""", ) @@ -374,7 +373,7 @@ index = 43, label = "CH + CO <=> HCCO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1936,'cal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1652,'K'), T2=(5069,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH + CO <=> HCCO""", ) @@ -382,7 +381,7 @@ index = 44, label = "CH + CO2 <=> HCO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + CO2 <=> HCO + CO""", ) @@ -390,7 +389,7 @@ index = 45, label = "HCO + H <=> CH2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-260,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1425,'cal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2755,'K'), T2=(6570,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is HCO + H <=> CH2O""", ) @@ -398,7 +397,7 @@ index = 46, label = "CH2 + H <=> CH3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1230,'cal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(1995,'K'), T2=(5590,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2 + H <=> CH3""", ) @@ -406,7 +405,7 @@ index = 47, label = "CH2 + O <=> HCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + O <=> HCO + H""", ) @@ -414,7 +413,7 @@ index = 48, label = "CH2 + OH <=> CH2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + OH <=> CH2O + H""", ) @@ -422,7 +421,7 @@ index = 49, label = "CH2 + OH <=> CH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + OH <=> CH + H2O""", ) @@ -430,7 +429,7 @@ index = 50, label = "CH2 + H2 <=> H + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + H2 <=> H + CH3""", ) @@ -438,7 +437,7 @@ index = 51, label = "CH2 + O2 <=> HCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + O2 <=> HCO + OH""", ) @@ -446,7 +445,7 @@ index = 52, label = "CH2 + O2 <=> CO2 + H + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + O2 <=> CO2 + H + H""", ) @@ -454,7 +453,7 @@ index = 53, label = "CH2 + HO2 <=> CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + HO2 <=> CH2O + OH""", ) @@ -462,7 +461,7 @@ index = 54, label = "CH2 + C <=> C2H + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + C <=> C2H + H""", ) @@ -470,7 +469,7 @@ index = 55, label = "CH2 + CO <=> CH2CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2 + CO <=> CH2CO""", ) @@ -478,7 +477,7 @@ index = 56, label = "CH2 + CH <=> C2H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + CH <=> C2H2 + H""", ) @@ -486,7 +485,7 @@ index = 57, label = "CH2 + CH2 <=> C2H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2 + CH2 <=> C2H2 + H2""", ) @@ -494,7 +493,7 @@ index = 58, label = "CH2* + N2 <=> CH2 + N2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + N2 <=> CH2 + N2""", ) @@ -502,7 +501,7 @@ index = 59, label = "CH2* + AR <=> CH2 + AR", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + AR <=> CH2 + AR""", ) @@ -510,7 +509,7 @@ index = 60, label = "CH2* + H <=> CH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + H <=> CH + H2""", ) @@ -518,7 +517,7 @@ index = 61, label = "CH2* + O <=> CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + O <=> CO + H2""", ) @@ -526,7 +525,7 @@ index = 62, label = "CH2* + O <=> HCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + O <=> HCO + H""", ) @@ -534,7 +533,7 @@ index = 63, label = "CH2* + OH <=> CH2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + OH <=> CH2O + H""", ) @@ -542,7 +541,7 @@ index = 64, label = "CH2* + H2 <=> CH3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + H2 <=> CH3 + H""", ) @@ -550,7 +549,7 @@ index = 65, label = "CH2* + O2 <=> H + OH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + O2 <=> H + OH + CO""", ) @@ -558,7 +557,7 @@ index = 66, label = "CH2* + O2 <=> CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + O2 <=> CO + H2O""", ) @@ -566,7 +565,7 @@ index = 67, label = "CH2* + H2O <=> CH3OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.1507, T3=(134,'K'), T1=(2383,'K'), T2=(7265,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.1507, T3=(134,'K'), T1=(2383,'K'), T2=(7265,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH3OH""", ) @@ -574,7 +573,7 @@ index = 68, label = "CH2* + H2O <=> CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + H2O <=> CH2 + H2O""", ) @@ -582,7 +581,7 @@ index = 69, label = "CH2* + CO <=> CH2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CO <=> CH2 + CO""", ) @@ -590,7 +589,7 @@ index = 70, label = "CH2* + CO2 <=> CH2 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2 + CO2""", ) @@ -598,7 +597,7 @@ index = 71, label = "CH2* + CO2 <=> CH2O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CO2 <=> CH2O + CO""", ) @@ -606,7 +605,7 @@ index = 72, label = "CH2O + H <=> CH2OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6530,'cal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1291,'K'), T2=(4160,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2O + H <=> CH2OH""", ) @@ -614,7 +613,7 @@ index = 73, label = "CH2O + H <=> CH3O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2600,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5560,'cal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1555,'K'), T2=(4200,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2O + H <=> CH3O""", ) @@ -622,7 +621,7 @@ index = 74, label = "CH2O + H <=> HCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=1.05, Ea=(3275,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=1.05, Ea=(3275,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + H <=> HCO + H2""", ) @@ -630,7 +629,7 @@ index = 75, label = "CH2O + O <=> HCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + O <=> HCO + OH""", ) @@ -638,7 +637,7 @@ index = 76, label = "CH2O + OH <=> HCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.86e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.86e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + OH <=> HCO + H2O""", ) @@ -646,7 +645,7 @@ index = 77, label = "CH2O + O2 <=> HCO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + O2 <=> HCO + HO2""", ) @@ -654,7 +653,7 @@ index = 78, label = "CH2O + HO2 <=> HCO + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(41100,'cm^3/(mol*s)'), n=2.5, Ea=(10205,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(41100,'cm^3/(mol*s)'), n=2.5, Ea=(10205,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + HO2 <=> HCO + H2O2""", ) @@ -662,7 +661,7 @@ index = 79, label = "CH2O + CH <=> CH2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-515,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CH <=> CH2CO + H""", ) @@ -670,7 +669,7 @@ index = 80, label = "CH3 + H <=> CH4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.175e+15,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.193e+32,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.175e+15,'cm^3/(mol*s)'), n=-0.63, Ea=(383,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.193e+32,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2440,'cal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2941,'K'), T2=(6964,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + H <=> CH4""", ) @@ -678,7 +677,7 @@ index = 81, label = "CH3 + O <=> CH2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.43e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.43e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + O <=> CH2O + H""", ) @@ -686,7 +685,7 @@ index = 82, label = "CH3 + OH <=> CH3OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.2105, T3=(83.5,'K'), T1=(5398,'K'), T2=(8370,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3100,'cal/mol'), T0=(1,'K')), alpha=0.2105, T3=(83.5,'K'), T1=(5398,'K'), T2=(8370,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + OH <=> CH3OH""", ) @@ -694,7 +693,7 @@ index = 83, label = "CH3 + OH <=> CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5420,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + OH <=> CH2 + H2O""", ) @@ -702,7 +701,7 @@ index = 84, label = "CH3 + OH <=> CH2* + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + OH <=> CH2* + H2O""", ) @@ -710,7 +709,7 @@ index = 85, label = "CH3 + O2 <=> O + CH3O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.083e+13,'cm^3/(mol*s)'), n=0, Ea=(28800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.083e+13,'cm^3/(mol*s)'), n=0, Ea=(28800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + O2 <=> O + CH3O""", ) @@ -718,7 +717,7 @@ index = 86, label = "CH3 + O2 <=> OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + O2 <=> OH + CH2O""", ) @@ -726,7 +725,7 @@ index = 87, label = "CH3 + HO2 <=> CH4 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH4 + O2""", ) @@ -734,7 +733,7 @@ index = 88, label = "CH3 + HO2 <=> CH3O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.411e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.411e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", ) @@ -742,7 +741,7 @@ index = 89, label = "CH3 + H2O2 <=> CH4 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(24500,'cm^3/(mol*s)'), n=2.47, Ea=(5180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(24500,'cm^3/(mol*s)'), n=2.47, Ea=(5180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + H2O2 <=> CH4 + HO2""", ) @@ -750,7 +749,7 @@ index = 90, label = "CH3 + C <=> C2H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C <=> C2H2 + H""", ) @@ -758,7 +757,7 @@ index = 91, label = "CH3 + CH <=> C2H3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH <=> C2H3 + H""", ) @@ -766,7 +765,7 @@ index = 92, label = "CH3 + HCO <=> CH4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.48e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.48e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HCO <=> CH4 + CO""", ) @@ -774,7 +773,7 @@ index = 93, label = "CH3 + CH2O <=> CH4 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2O <=> CH4 + HCO""", ) @@ -782,7 +781,7 @@ index = 94, label = "CH3 + CH2 <=> C2H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2 <=> C2H4 + H""", ) @@ -790,7 +789,7 @@ index = 95, label = "CH3 + CH2* <=> C2H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2* <=> C2H4 + H""", ) @@ -798,7 +797,7 @@ index = 96, label = "CH3 + CH3 <=> C2H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.24e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(620,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.54e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6220,'cal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1038,'K'), T2=(4970,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.24e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(620,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.54e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6220,'cal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1038,'K'), T2=(4970,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + CH3 <=> C2H6""", ) @@ -806,7 +805,7 @@ index = 97, label = "CH3 + CH3 <=> H + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.408e+13,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.408e+13,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3 <=> H + C2H5""", ) @@ -814,7 +813,7 @@ index = 98, label = "CH3 + HCCO <=> C2H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + HCCO <=> C2H4 + CO""", ) @@ -822,7 +821,7 @@ index = 99, label = "CH3 + C2H <=> C3H3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + C2H <=> C3H3 + H""", ) @@ -830,7 +829,7 @@ index = 100, label = "CH3O + H <=> CH3OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.6e+28,'cm^6/(mol^2*s)'), n=-4, Ea=(3025,'cal/mol'), T0=(1,'K')), alpha=0.8902, T3=(144,'K'), T1=(2838,'K'), T2=(45569,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.6e+28,'cm^6/(mol^2*s)'), n=-4, Ea=(3025,'cal/mol'), T0=(1,'K')), alpha=0.8902, T3=(144,'K'), T1=(2838,'K'), T2=(45569,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3O + H <=> CH3OH""", ) @@ -838,7 +837,7 @@ index = 101, label = "CH3O + H <=> CH2OH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + H <=> CH2OH + H""", ) @@ -846,7 +845,7 @@ index = 102, label = "CH3O + H <=> CH2O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + H <=> CH2O + H2""", ) @@ -854,7 +853,7 @@ index = 103, label = "CH3O + H <=> CH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + H <=> CH3 + OH""", ) @@ -862,7 +861,7 @@ index = 104, label = "CH3O + H <=> CH2* + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + H <=> CH2* + H2O""", ) @@ -870,7 +869,7 @@ index = 105, label = "CH3O + O <=> CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + O <=> CH2O + OH""", ) @@ -878,7 +877,7 @@ index = 106, label = "CH3O + OH <=> CH2O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + OH <=> CH2O + H2O""", ) @@ -886,7 +885,7 @@ index = 107, label = "CH3O + O2 <=> CH2O + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + O2 <=> CH2O + HO2""", ) @@ -894,7 +893,7 @@ index = 108, label = "CH2OH + H <=> CH3OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+31,'cm^6/(mol^2*s)'), n=-4.8, Ea=(3300,'cal/mol'), T0=(1,'K')), alpha=0.7679, T3=(338,'K'), T1=(1812,'K'), T2=(5081,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+31,'cm^6/(mol^2*s)'), n=-4.8, Ea=(3300,'cal/mol'), T0=(1,'K')), alpha=0.7679, T3=(338,'K'), T1=(1812,'K'), T2=(5081,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3OH""", ) @@ -902,7 +901,7 @@ index = 109, label = "CH2OH + H <=> CH2O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + H <=> CH2O + H2""", ) @@ -910,7 +909,7 @@ index = 110, label = "CH2OH + H <=> CH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + H <=> CH3 + OH""", ) @@ -918,7 +917,7 @@ index = 111, label = "CH2OH + H <=> CH2* + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + H <=> CH2* + H2O""", ) @@ -926,7 +925,7 @@ index = 112, label = "CH2OH + O <=> CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + O <=> CH2O + OH""", ) @@ -934,7 +933,7 @@ index = 113, label = "CH2OH + OH <=> CH2O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + OH <=> CH2O + H2O""", ) @@ -942,7 +941,7 @@ index = 114, label = "CH2OH + O2 <=> CH2O + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OH + O2 <=> CH2O + HO2""", ) @@ -950,7 +949,7 @@ index = 115, label = "CH4 + H <=> CH3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + H <=> CH3 + H2""", ) @@ -958,7 +957,7 @@ index = 116, label = "CH4 + O <=> CH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + O <=> CH3 + OH""", ) @@ -966,7 +965,7 @@ index = 117, label = "CH4 + OH <=> CH3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3120,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + OH <=> CH3 + H2O""", ) @@ -974,7 +973,7 @@ index = 118, label = "CH4 + CH <=> C2H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CH <=> C2H4 + H""", ) @@ -982,7 +981,7 @@ index = 119, label = "CH4 + CH2 <=> CH3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CH2 <=> CH3 + CH3""", ) @@ -990,7 +989,7 @@ index = 120, label = "CH4 + CH2* <=> CH3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-570,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CH2* <=> CH3 + CH3""", ) @@ -998,7 +997,7 @@ index = 121, label = "CH4 + C2H <=> C2H2 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + C2H <=> C2H2 + CH3""", ) @@ -1006,7 +1005,7 @@ index = 122, label = "CH3OH + H <=> CH2OH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + H <=> CH2OH + H2""", ) @@ -1014,7 +1013,7 @@ index = 123, label = "CH3OH + H <=> CH3O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.2e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + H <=> CH3O + H2""", ) @@ -1022,7 +1021,7 @@ index = 124, label = "CH3OH + O <=> CH2OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + O <=> CH2OH + OH""", ) @@ -1030,7 +1029,7 @@ index = 125, label = "CH3OH + O <=> CH3O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.5, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.5, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + O <=> CH3O + OH""", ) @@ -1038,7 +1037,7 @@ index = 126, label = "CH3OH + OH <=> CH2OH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.44e+06,'cm^3/(mol*s)'), n=2, Ea=(-840,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.44e+06,'cm^3/(mol*s)'), n=2, Ea=(-840,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + OH <=> CH2OH + H2O""", ) @@ -1046,7 +1045,7 @@ index = 127, label = "CH3OH + OH <=> CH3O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=2, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + OH <=> CH3O + H2O""", ) @@ -1054,7 +1053,7 @@ index = 128, label = "CH3OH + CH3 <=> CH2OH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH3 <=> CH2OH + CH4""", ) @@ -1062,7 +1061,7 @@ index = 129, label = "CH3OH + CH3 <=> CH3O + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH3 <=> CH3O + CH4""", ) @@ -1070,7 +1069,7 @@ index = 130, label = "C2H + H <=> C2H2", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1900,'cal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1315,'K'), T2=(5566,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H + H <=> C2H2""", ) @@ -1078,7 +1077,7 @@ index = 131, label = "C2H + O <=> CH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + O <=> CH + CO""", ) @@ -1086,7 +1085,7 @@ index = 132, label = "C2H + OH <=> H + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + OH <=> H + HCCO""", ) @@ -1094,7 +1093,7 @@ index = 133, label = "C2H + O2 <=> HCO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + O2 <=> HCO + CO""", ) @@ -1102,7 +1101,7 @@ index = 134, label = "C2H + H2 <=> H + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H + H2 <=> H + C2H2""", ) @@ -1110,7 +1109,7 @@ index = 135, label = "C2O + H <=> CH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2O + H <=> CH + CO""", ) @@ -1118,7 +1117,7 @@ index = 136, label = "C2O + O <=> CO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2O + O <=> CO + CO""", ) @@ -1126,7 +1125,7 @@ index = 137, label = "C2O + OH <=> CO + CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2O + OH <=> CO + CO + H""", ) @@ -1134,7 +1133,7 @@ index = 138, label = "C2O + O2 <=> CO + CO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2O + O2 <=> CO + CO + O""", ) @@ -1142,7 +1141,7 @@ index = 139, label = "HCCO + H <=> CH2* + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + H <=> CH2* + CO""", ) @@ -1150,7 +1149,7 @@ index = 140, label = "HCCO + O <=> H + CO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + O <=> H + CO + CO""", ) @@ -1158,7 +1157,7 @@ index = 141, label = "HCCO + O2 <=> OH + CO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + O2 <=> OH + CO + CO""", ) @@ -1166,7 +1165,7 @@ index = 142, label = "HCCO + CH <=> C2H2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + CH <=> C2H2 + CO""", ) @@ -1174,7 +1173,7 @@ index = 143, label = "HCCO + CH2 <=> C2H3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + CH2 <=> C2H3 + CO""", ) @@ -1182,7 +1181,7 @@ index = 144, label = "HCCO + HCCO <=> C2H2 + CO + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + HCCO <=> C2H2 + CO + CO""", ) @@ -1190,7 +1189,7 @@ index = 145, label = "HCCO + OH <=> C2O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + OH <=> C2O + H2O""", ) @@ -1198,7 +1197,7 @@ index = 146, label = "C2H2 <=> H2CC", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.091e+15,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.341e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.091e+15,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.341e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 <=> H2CC""", ) @@ -1206,7 +1205,7 @@ index = 147, label = "C2H3 <=> C2H2 + H", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.573e+08,'s^-1'), n=1.62, Ea=(37048.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.71e+27,'cm^3/(mol*s)'), n=-3.4, Ea=(35798.7,'cal/mol'), T0=(1,'K')), alpha=1.9816, T3=(5383.7,'K'), T1=(4.29,'K'), T2=(-0.08,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.573e+08,'s^-1'), n=1.62, Ea=(37048.2,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.71e+27,'cm^3/(mol*s)'), n=-3.4, Ea=(35798.7,'cal/mol'), T0=(1,'K')), alpha=1.9816, T3=(5383.7,'K'), T1=(4.29,'K'), T2=(-0.08,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H3 <=> C2H2 + H""", ) @@ -1214,7 +1213,7 @@ index = 148, label = "C2H2 + O <=> C2H + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(28950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(28950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + O <=> C2H + OH""", ) @@ -1222,7 +1221,7 @@ index = 149, label = "C2H2 + O <=> CH2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.08e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.08e+06,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + O <=> CH2 + CO""", ) @@ -1230,7 +1229,7 @@ index = 150, label = "C2H2 + O <=> HCCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.632e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.632e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + O <=> HCCO + H""", ) @@ -1238,7 +1237,7 @@ index = 151, label = "C2H2 + OH <=> CH2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", ) @@ -1246,7 +1245,7 @@ index = 152, label = "C2H2 + OH <=> HCCOH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> HCCOH + H""", ) @@ -1254,7 +1253,7 @@ index = 153, label = "C2H2 + OH <=> C2H + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.37e+07,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.37e+07,'cm^3/(mol*s)'), n=2, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> C2H + H2O""", ) @@ -1262,7 +1261,7 @@ index = 154, label = "C2H2 + OH <=> CH3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + OH <=> CH3 + CO""", ) @@ -1270,7 +1269,7 @@ index = 155, label = "C2H2 + HCO <=> C2H3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + HCO <=> C2H3 + CO""", ) @@ -1278,7 +1277,7 @@ index = 156, label = "C2H2 + CH2 <=> C3H3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6620,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH2 <=> C3H3 + H""", ) @@ -1286,7 +1285,7 @@ index = 157, label = "C2H2 + CH2* <=> C3H3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH2* <=> C3H3 + H""", ) @@ -1294,7 +1293,7 @@ index = 158, label = "C2H2 + C2H <=> C4H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + C2H <=> C4H2 + H""", ) @@ -1302,7 +1301,7 @@ index = 159, label = "C2H2 + C2H <=> nC4H3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H2 + C2H <=> nC4H3""", ) @@ -1310,7 +1309,7 @@ index = 160, label = "C2H2 + C2H <=> iC4H3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-363,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1871,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5613,'K'), T2=(13387,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 2.5, 'C=C': 2.5, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H2 + C2H <=> iC4H3""", ) @@ -1318,7 +1317,7 @@ index = 161, label = "C2H2 + HCCO <=> C3H3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + HCCO <=> C3H3 + CO""", ) @@ -1326,7 +1325,7 @@ index = 162, label = "C2H2 + CH3 <=> pC3H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13644,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13644,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> pC3H4 + H""", ) @@ -1334,7 +1333,7 @@ index = 163, label = "C2H2 + CH3 <=> aC3H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22153,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22153,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H4 + H""", ) @@ -1342,7 +1341,7 @@ index = 164, label = "C2H2 + CH3 <=> CH3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> CH3CCH2""", ) @@ -1350,7 +1349,7 @@ index = 165, label = "C2H2 + CH3 <=> CH3CHCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(13300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(13300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> CH3CHCH""", ) @@ -1358,7 +1357,7 @@ index = 166, label = "C2H2 + CH3 <=> aC3H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35730,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + CH3 <=> aC3H5""", ) @@ -1366,7 +1365,7 @@ index = 167, label = "H2CC + H <=> C2H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2CC + H <=> C2H2 + H""", ) @@ -1374,7 +1373,7 @@ index = 168, label = "H2CC + OH <=> CH2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2CC + OH <=> CH2CO + H""", ) @@ -1382,7 +1381,7 @@ index = 169, label = "H2CC + O2 <=> HCO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.947e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.947e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2CC + O2 <=> HCO + HCO""", ) @@ -1390,7 +1389,7 @@ index = 170, label = "H2CC + C2H2 <=> C4H4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7417,'cal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4164,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7417,'cal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4164,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is H2CC + C2H2 <=> C4H4""", ) @@ -1398,7 +1397,7 @@ index = 171, label = "H2CC + C2H4 <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2CC + C2H4 <=> C4H6""", ) @@ -1406,7 +1405,7 @@ index = 172, label = "CH2CO + H <=> CH2CHO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.06, Ea=(8500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+41,'cm^6/(mol^2*s)'), n=-7.64, Ea=(11900,'cal/mol'), T0=(1,'K')), alpha=0.337, T3=(1707,'K'), T1=(3200,'K'), T2=(4131,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.06, Ea=(8500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+41,'cm^6/(mol^2*s)'), n=-7.64, Ea=(11900,'cal/mol'), T0=(1,'K')), alpha=0.337, T3=(1707,'K'), T1=(3200,'K'), T2=(4131,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2CO + H <=> CH2CHO""", ) @@ -1414,7 +1413,7 @@ index = 173, label = "CH2CO + H <=> HCCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + H <=> HCCO + H2""", ) @@ -1422,7 +1421,7 @@ index = 174, label = "CH2CO + H <=> CH3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.43, Ea=(2690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.43, Ea=(2690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + H <=> CH3 + CO""", ) @@ -1430,7 +1429,7 @@ index = 175, label = "CH2CO + O <=> HCCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + O <=> HCCO + OH""", ) @@ -1438,7 +1437,7 @@ index = 176, label = "CH2CO + O <=> CH2 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1350,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + O <=> CH2 + CO2""", ) @@ -1446,7 +1445,7 @@ index = 177, label = "CH2CO + OH <=> HCCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CO + OH <=> HCCO + H2O""", ) @@ -1454,7 +1453,7 @@ index = 178, label = "HCCOH + H <=> CH2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCOH + H <=> CH2CO + H""", ) @@ -1462,7 +1461,7 @@ index = 179, label = "C2H3 + H <=> C2H4", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(280,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3320,'cal/mol'), T0=(1,'K')), alpha=0.782, T3=(207.5,'K'), T1=(2663,'K'), T2=(6095,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H4""", ) @@ -1470,7 +1469,7 @@ index = 180, label = "C2H3 + H <=> C2H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.928e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.928e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + H <=> C2H2 + H2""", ) @@ -1478,7 +1477,7 @@ index = 181, label = "C2H3 + H <=> H2CC + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + H <=> H2CC + H2""", ) @@ -1486,7 +1485,7 @@ index = 182, label = "C2H3 + O <=> CH2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + O <=> CH2CO + H""", ) @@ -1494,7 +1493,7 @@ index = 183, label = "C2H3 + O <=> CH3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + O <=> CH3 + CO""", ) @@ -1502,7 +1501,7 @@ index = 184, label = "C2H3 + OH <=> C2H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + OH <=> C2H2 + H2O""", ) @@ -1510,7 +1509,7 @@ index = 185, label = "C2H3 + O2 <=> C2H2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.34e+06,'cm^3/(mol*s)'), n=1.61, Ea=(-383.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.34e+06,'cm^3/(mol*s)'), n=1.61, Ea=(-383.4,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + O2 <=> C2H2 + HO2""", ) @@ -1518,7 +1517,7 @@ index = 186, label = "C2H3 + O2 <=> CH2CHO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.803e+10,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.803e+10,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + O2 <=> CH2CHO + O""", ) @@ -1526,7 +1525,7 @@ index = 187, label = "C2H3 + O2 <=> HCO + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.031e+17,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.031e+17,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + O2 <=> HCO + CH2O""", ) @@ -1534,7 +1533,7 @@ index = 188, label = "C2H3 + HO2 <=> CH2CHO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + HO2 <=> CH2CHO + OH""", ) @@ -1542,7 +1541,7 @@ index = 189, label = "C2H3 + H2O2 <=> C2H4 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + H2O2 <=> C2H4 + HO2""", ) @@ -1550,7 +1549,7 @@ index = 190, label = "C2H3 + HCO <=> C2H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + HCO <=> C2H4 + CO""", ) @@ -1558,7 +1557,7 @@ index = 191, label = "C2H3 + HCO <=> C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + HCO <=> C2H3CHO""", ) @@ -1566,7 +1565,7 @@ index = 192, label = "C2H3 + CH3 <=> C2H2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C2H2 + CH4""", ) @@ -1574,7 +1573,7 @@ index = 193, label = "C2H3 + CH3 <=> C3H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(10139.8,'K'), efficiencies={'C': 2.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9769.8,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(10139.8,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> C3H6""", ) @@ -1582,7 +1581,7 @@ index = 194, label = "C2H3 + CH3 <=> aC3H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18618,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18618,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + CH3 <=> aC3H5 + H""", ) @@ -1590,7 +1589,7 @@ index = 195, label = "C2H3 + C2H2 <=> C4H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> C4H4 + H""", ) @@ -1598,7 +1597,7 @@ index = 196, label = "C2H3 + C2H2 <=> nC4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> nC4H5""", ) @@ -1606,7 +1605,7 @@ index = 197, label = "C2H3 + C2H2 <=> iC4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H2 <=> iC4H5""", ) @@ -1614,7 +1613,7 @@ index = 198, label = "C2H3 + C2H3 <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12483,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12483,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C4H6""", ) @@ -1622,7 +1621,7 @@ index = 199, label = "C2H3 + C2H3 <=> iC4H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13654,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13654,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> iC4H5 + H""", ) @@ -1630,7 +1629,7 @@ index = 200, label = "C2H3 + C2H3 <=> nC4H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15361,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> nC4H5 + H""", ) @@ -1638,7 +1637,7 @@ index = 201, label = "C2H3 + C2H3 <=> C2H2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + C2H3 <=> C2H2 + C2H4""", ) @@ -1646,7 +1645,7 @@ index = 202, label = "CH2CHO <=> CH3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.8e+41,'s^-1'), n=-9.147, Ea=(46900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.8e+41,'s^-1'), n=-9.147, Ea=(46900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO <=> CH3 + CO""", ) @@ -1654,7 +1653,7 @@ index = 203, label = "CH2CHO + H <=> CH3CHO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.2e+39,'cm^6/(mol^2*s)'), n=-7.297, Ea=(4700,'cal/mol'), T0=(1,'K')), alpha=0.55, T3=(8900,'K'), T1=(4350,'K'), T2=(7244,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.2e+39,'cm^6/(mol^2*s)'), n=-7.297, Ea=(4700,'cal/mol'), T0=(1,'K')), alpha=0.55, T3=(8900,'K'), T1=(4350,'K'), T2=(7244,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CHO""", ) @@ -1662,7 +1661,7 @@ index = 204, label = "CH2CHO + H <=> CH3CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3CO + H""", ) @@ -1670,7 +1669,7 @@ index = 205, label = "CH2CHO + H <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH3 + HCO""", ) @@ -1678,7 +1677,7 @@ index = 206, label = "CH2CHO + H <=> CH2CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + H <=> CH2CO + H2""", ) @@ -1686,7 +1685,7 @@ index = 207, label = "CH2CHO + O <=> CH2CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + O <=> CH2CO + OH""", ) @@ -1694,7 +1693,7 @@ index = 208, label = "CH2CHO + OH <=> CH2CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + OH <=> CH2CO + H2O""", ) @@ -1702,7 +1701,7 @@ index = 209, label = "CH2CHO + O2 <=> CH2CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2CO + HO2""", ) @@ -1710,7 +1709,7 @@ index = 210, label = "CH2CHO + O2 <=> CH2O + CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", ) @@ -1718,7 +1717,7 @@ index = 211, label = "CH3 + CO <=> CH3CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.85e+07,'cm^3/(mol*s)'), n=1.65, Ea=(6150,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.8e+30,'cm^6/(mol^2*s)'), n=-5.395, Ea=(8600,'cal/mol'), T0=(1,'K')), alpha=0.258, T3=(598,'K'), T1=(21002,'K'), T2=(1773,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.85e+07,'cm^3/(mol*s)'), n=1.65, Ea=(6150,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.8e+30,'cm^6/(mol^2*s)'), n=-5.395, Ea=(8600,'cal/mol'), T0=(1,'K')), alpha=0.258, T3=(598,'K'), T1=(21002,'K'), T2=(1773,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + CO <=> CH3CO""", ) @@ -1726,7 +1725,7 @@ index = 212, label = "CH3CO + H <=> CH3CHO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5500,'cal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5132,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5500,'cal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5132,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3CHO""", ) @@ -1734,7 +1733,7 @@ index = 213, label = "CH3CO + H <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + H <=> CH3 + HCO""", ) @@ -1742,7 +1741,7 @@ index = 214, label = "CH3CO + O <=> CH2CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + O <=> CH2CO + OH""", ) @@ -1750,7 +1749,7 @@ index = 215, label = "CH3CO + O <=> CH3 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + O <=> CH3 + CO2""", ) @@ -1758,7 +1757,7 @@ index = 216, label = "CH3CO + OH <=> CH2CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + OH <=> CH2CO + H2O""", ) @@ -1766,7 +1765,7 @@ index = 217, label = "CH3CO + OH <=> CH3 + CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + OH <=> CH3 + CO + OH""", ) @@ -1774,7 +1773,7 @@ index = 218, label = "CH3CO + HO2 <=> CH3 + CO2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + HO2 <=> CH3 + CO2 + OH""", ) @@ -1782,7 +1781,7 @@ index = 219, label = "CH3CO + H2O2 <=> CH3CHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + H2O2 <=> CH3CHO + HO2""", ) @@ -1790,7 +1789,7 @@ index = 220, label = "CH3 + HCO <=> CH3CHO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+48,'cm^6/(mol^2*s)'), n=-9.588, Ea=(5100,'cal/mol'), T0=(1,'K')), alpha=0.6173, T3=(13.08,'K'), T1=(2078,'K'), T2=(5093,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+48,'cm^6/(mol^2*s)'), n=-9.588, Ea=(5100,'cal/mol'), T0=(1,'K')), alpha=0.6173, T3=(13.08,'K'), T1=(2078,'K'), T2=(5093,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'C#C': 3.0, 'C=C': 3.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CH3 + HCO <=> CH3CHO""", ) @@ -1798,7 +1797,7 @@ index = 221, label = "CH3CHO + H <=> CH3CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH3CO + H2""", ) @@ -1806,7 +1805,7 @@ index = 222, label = "CH3CHO + H <=> CH4 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + H <=> CH4 + HCO""", ) @@ -1814,7 +1813,7 @@ index = 223, label = "CH3CHO + O <=> CH3CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + O <=> CH3CO + OH""", ) @@ -1822,7 +1821,7 @@ index = 224, label = "CH3CHO + OH <=> CH3CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + OH <=> CH3CO + H2O""", ) @@ -1830,7 +1829,7 @@ index = 225, label = "CH3CHO + CH3 <=> CH3CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + CH3 <=> CH3CO + CH4""", ) @@ -1838,7 +1837,7 @@ index = 226, label = "CH3CHO + HCO <=> CO + HCO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + HCO <=> CO + HCO + CH4""", ) @@ -1846,7 +1845,7 @@ index = 227, label = "CH3CHO + O2 <=> CH3CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(39100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(39100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHO + O2 <=> CH3CO + HO2""", ) @@ -1854,7 +1853,7 @@ index = 228, label = "CH2OCH2 <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3 + HCO""", ) @@ -1862,7 +1861,7 @@ index = 229, label = "CH2OCH2 <=> CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH3CHO""", ) @@ -1870,7 +1869,7 @@ index = 230, label = "CH2OCH2 <=> CH4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+13,'s^-1'), n=0, Ea=(57200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 <=> CH4 + CO""", ) @@ -1878,7 +1877,7 @@ index = 231, label = "CH2OCH2 + H <=> CH2OCH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> CH2OCH + H2""", ) @@ -1886,7 +1885,7 @@ index = 232, label = "CH2OCH2 + H <=> C2H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H3 + H2O""", ) @@ -1894,7 +1893,7 @@ index = 233, label = "CH2OCH2 + H <=> C2H4 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.51e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.51e+10,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 + H <=> C2H4 + OH""", ) @@ -1902,7 +1901,7 @@ index = 234, label = "CH2OCH2 + O <=> CH2OCH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.91e+12,'cm^3/(mol*s)'), n=0, Ea=(5250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.91e+12,'cm^3/(mol*s)'), n=0, Ea=(5250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 + O <=> CH2OCH + OH""", ) @@ -1910,7 +1909,7 @@ index = 235, label = "CH2OCH2 + OH <=> CH2OCH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3610,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3610,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 + OH <=> CH2OCH + H2O""", ) @@ -1918,7 +1917,7 @@ index = 236, label = "CH2OCH2 + CH3 <=> CH2OCH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH2 + CH3 <=> CH2OCH + CH4""", ) @@ -1926,7 +1925,7 @@ index = 237, label = "CH2OCH <=> CH3 + CO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.16e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.16e+14,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH <=> CH3 + CO""", ) @@ -1934,7 +1933,7 @@ index = 238, label = "CH2OCH <=> CH2CHO", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CHO""", ) @@ -1942,7 +1941,7 @@ index = 239, label = "CH2OCH <=> CH2CO + H", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCH <=> CH2CO + H""", ) @@ -1950,7 +1949,7 @@ index = 240, label = "C2H4 <=> H2 + H2CC", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.2e+13,'s^-1'), n=0.44, Ea=(88770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.8e+51,'cm^3/(mol*s)'), n=-9.31, Ea=(99860,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.2e+13,'s^-1'), n=0.44, Ea=(88770,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.8e+51,'cm^3/(mol*s)'), n=-9.31, Ea=(99860,'cal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1035,'K'), T2=(5417,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H4 <=> H2 + H2CC""", ) @@ -1958,7 +1957,7 @@ index = 241, label = "C2H4 + H <=> C2H5", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.367e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.027e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9147,'K'), T2=(-152.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.367e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.027e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9147,'K'), T2=(-152.4,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H5""", ) @@ -1966,7 +1965,7 @@ index = 242, label = "C2H4 + H <=> C2H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.9, Ea=(12950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.9, Ea=(12950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + H <=> C2H3 + H2""", ) @@ -1974,7 +1973,7 @@ index = 243, label = "C2H4 + O <=> C2H3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.158e+07,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.158e+07,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + O <=> C2H3 + OH""", ) @@ -1982,7 +1981,7 @@ index = 244, label = "C2H4 + O <=> CH3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + O <=> CH3 + HCO""", ) @@ -1990,7 +1989,7 @@ index = 245, label = "C2H4 + O <=> CH2 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(384000,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(384000,'cm^3/(mol*s)'), n=1.83, Ea=(220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + O <=> CH2 + CH2O""", ) @@ -1998,7 +1997,7 @@ index = 246, label = "C2H4 + OH <=> C2H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.335e+07,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.335e+07,'cm^3/(mol*s)'), n=2, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + OH <=> C2H3 + H2O""", ) @@ -2006,7 +2005,7 @@ index = 247, label = "C2H4 + HCO <=> C2H5 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + HCO <=> C2H5 + CO""", ) @@ -2014,7 +2013,7 @@ index = 248, label = "C2H4 + CH <=> aC3H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH <=> aC3H4 + H""", ) @@ -2022,7 +2021,7 @@ index = 249, label = "C2H4 + CH <=> pC3H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH <=> pC3H4 + H""", ) @@ -2030,7 +2029,7 @@ index = 250, label = "C2H4 + CH2 <=> aC3H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH2 <=> aC3H5 + H""", ) @@ -2038,7 +2037,7 @@ index = 251, label = "C2H4 + CH2* <=> H2CC + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH2* <=> H2CC + CH4""", ) @@ -2046,7 +2045,7 @@ index = 252, label = "C2H4 + CH2* <=> aC3H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH2* <=> aC3H5 + H""", ) @@ -2054,7 +2053,7 @@ index = 253, label = "C2H4 + CH3 <=> C2H3 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(227000,'cm^3/(mol*s)'), n=2, Ea=(9200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(227000,'cm^3/(mol*s)'), n=2, Ea=(9200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH3 <=> C2H3 + CH4""", ) @@ -2062,7 +2061,7 @@ index = 254, label = "C2H4 + CH3 <=> nC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + CH3 <=> nC3H7""", ) @@ -2070,7 +2069,7 @@ index = 255, label = "C2H4 + C2H <=> C4H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C2H <=> C4H4 + H""", ) @@ -2078,7 +2077,7 @@ index = 256, label = "C2H4 + O2 <=> C2H3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(60800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(60800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + O2 <=> C2H3 + HO2""", ) @@ -2086,7 +2085,7 @@ index = 257, label = "C2H4 + C2H3 <=> C4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.93e+38,'cm^3/(mol*s)'), n=-8.47, Ea=(14220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.93e+38,'cm^3/(mol*s)'), n=-8.47, Ea=(14220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C2H3 <=> C4H7""", ) @@ -2094,7 +2093,7 @@ index = 258, label = "C2H4 + HO2 <=> CH2OCH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + HO2 <=> CH2OCH2 + OH""", ) @@ -2102,7 +2101,7 @@ index = 259, label = "C2H5 + H <=> C2H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1580,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6685,'cal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2219,'K'), T2=(6882,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H6""", ) @@ -2110,7 +2109,7 @@ index = 260, label = "C2H5 + H <=> C2H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + H <=> C2H4 + H2""", ) @@ -2118,7 +2117,7 @@ index = 261, label = "C2H5 + O <=> CH3 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.604e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.604e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3 + CH2O""", ) @@ -2126,7 +2125,7 @@ index = 262, label = "C2H5 + O <=> CH3CHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + O <=> CH3CHO + H""", ) @@ -2134,7 +2133,7 @@ index = 263, label = "C2H5 + O2 <=> C2H4 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + O2 <=> C2H4 + HO2""", ) @@ -2142,7 +2141,7 @@ index = 264, label = "C2H5 + HO2 <=> C2H6 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> C2H6 + O2""", ) @@ -2150,7 +2149,7 @@ index = 265, label = "C2H5 + HO2 <=> C2H4 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> C2H4 + H2O2""", ) @@ -2158,7 +2157,7 @@ index = 266, label = "C2H5 + HO2 <=> CH3 + CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3 + CH2O + OH""", ) @@ -2166,7 +2165,7 @@ index = 267, label = "C2H5 + H2O2 <=> C2H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.7e+09,'cm^3/(mol*s)'), n=0, Ea=(974,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.7e+09,'cm^3/(mol*s)'), n=0, Ea=(974,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + H2O2 <=> C2H6 + HO2""", ) @@ -2174,7 +2173,7 @@ index = 268, label = "C2H5 + CH3 <=> C3H8", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.8e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.8e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H5 + CH3 <=> C3H8""", ) @@ -2182,7 +2181,7 @@ index = 269, label = "C2H5 + C2H3 <=> C4H81", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8984.5,'cal/mol'), T0=(1,'K')), alpha=0.198, T3=(2277.9,'K'), T1=(60000,'K'), T2=(5723.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8984.5,'cal/mol'), T0=(1,'K')), alpha=0.198, T3=(2277.9,'K'), T1=(60000,'K'), T2=(5723.2,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> C4H81""", ) @@ -2190,7 +2189,7 @@ index = 270, label = "C2H5 + C2H3 <=> aC3H5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(19747,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(19747,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + C2H3 <=> aC3H5 + CH3""", ) @@ -2198,7 +2197,7 @@ index = 271, label = "C2H6 + H <=> C2H5 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + H <=> C2H5 + H2""", ) @@ -2206,7 +2205,7 @@ index = 272, label = "C2H6 + O <=> C2H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.98e+07,'cm^3/(mol*s)'), n=1.92, Ea=(5690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.98e+07,'cm^3/(mol*s)'), n=1.92, Ea=(5690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + O <=> C2H5 + OH""", ) @@ -2214,7 +2213,7 @@ index = 273, label = "C2H6 + OH <=> C2H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.54e+06,'cm^3/(mol*s)'), n=2.12, Ea=(870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.54e+06,'cm^3/(mol*s)'), n=2.12, Ea=(870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + OH <=> C2H5 + H2O""", ) @@ -2222,7 +2221,7 @@ index = 274, label = "C2H6 + CH2* <=> C2H5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + CH2* <=> C2H5 + CH3""", ) @@ -2230,7 +2229,7 @@ index = 275, label = "C2H6 + CH3 <=> C2H5 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + CH3 <=> C2H5 + CH4""", ) @@ -2238,7 +2237,7 @@ index = 276, label = "C3H3 + H <=> pC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + H <=> pC3H4""", ) @@ -2246,7 +2245,7 @@ index = 277, label = "C3H3 + H <=> aC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + H <=> aC3H4""", ) @@ -2254,7 +2253,7 @@ index = 278, label = "C3H3 + O <=> CH2O + C2H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + O <=> CH2O + C2H""", ) @@ -2262,7 +2261,7 @@ index = 279, label = "C3H3 + O2 <=> CH2CO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2868,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2868,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + O2 <=> CH2CO + HCO""", ) @@ -2270,7 +2269,7 @@ index = 280, label = "C3H3 + HO2 <=> OH + CO + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> OH + CO + C2H3""", ) @@ -2278,7 +2277,7 @@ index = 281, label = "C3H3 + HO2 <=> aC3H4 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> aC3H4 + O2""", ) @@ -2286,7 +2285,7 @@ index = 282, label = "C3H3 + HO2 <=> pC3H4 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HO2 <=> pC3H4 + O2""", ) @@ -2294,7 +2293,7 @@ index = 283, label = "C3H3 + HCO <=> aC3H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HCO <=> aC3H4 + CO""", ) @@ -2302,7 +2301,7 @@ index = 284, label = "C3H3 + HCO <=> pC3H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HCO <=> pC3H4 + CO""", ) @@ -2310,7 +2309,7 @@ index = 285, label = "C3H3 + HCCO <=> C4H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + HCCO <=> C4H4 + CO""", ) @@ -2318,7 +2317,7 @@ index = 286, label = "C3H3 + CH <=> iC4H3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + CH <=> iC4H3 + H""", ) @@ -2326,7 +2325,7 @@ index = 287, label = "C3H3 + CH2 <=> C4H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + CH2 <=> C4H4 + H""", ) @@ -2334,7 +2333,7 @@ index = 288, label = "C3H3 + CH3 <=> C4H612", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9770,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(9769.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9770,'cal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340.6,'K'), T1=(60000,'K'), T2=(9769.8,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C3H3 + CH3 <=> C4H612""", ) @@ -2342,7 +2341,7 @@ index = 289, label = "C3H3 + C2H2 <=> C5H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.87e+55,'cm^3/(mol*s)'), n=-12.5, Ea=(42025,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.87e+55,'cm^3/(mol*s)'), n=-12.5, Ea=(42025,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C2H2 <=> C5H5""", ) @@ -2351,7 +2350,7 @@ label = "C3H3 + C3H3 => C6H5 + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H5 + H""", ) @@ -2360,7 +2359,7 @@ label = "C3H3 + C3H3 => C6H6", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C3H3 => C6H6""", ) @@ -2368,7 +2367,7 @@ index = 292, label = "C3H3 + C4H4 <=> C6H5CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C4H4 <=> C6H5CH2""", ) @@ -2376,7 +2375,7 @@ index = 293, label = "C3H3 + C4H6 <=> C6H5CH3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4611,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H3 + C4H6 <=> C6H5CH3 + H""", ) @@ -2384,7 +2383,7 @@ index = 294, label = "aC3H4 + H <=> C3H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + H <=> C3H3 + H2""", ) @@ -2392,7 +2391,7 @@ index = 295, label = "aC3H4 + H <=> CH3CHCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + H <=> CH3CHCH""", ) @@ -2400,7 +2399,7 @@ index = 296, label = "aC3H4 + H <=> CH3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.46e+42,'cm^3/(mol*s)'), n=-9.43, Ea=(11190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.46e+42,'cm^3/(mol*s)'), n=-9.43, Ea=(11190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + H <=> CH3CCH2""", ) @@ -2408,7 +2407,7 @@ index = 297, label = "aC3H4 + H <=> aC3H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.52e+59,'cm^3/(mol*s)'), n=-13.54, Ea=(26949,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.52e+59,'cm^3/(mol*s)'), n=-13.54, Ea=(26949,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + H <=> aC3H5""", ) @@ -2416,7 +2415,7 @@ index = 298, label = "aC3H4 + O <=> C2H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + O <=> C2H4 + CO""", ) @@ -2424,7 +2423,7 @@ index = 299, label = "aC3H4 + OH <=> C3H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + OH <=> C3H3 + H2O""", ) @@ -2432,7 +2431,7 @@ index = 300, label = "aC3H4 + CH3 <=> C3H3 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + CH3 <=> C3H3 + CH4""", ) @@ -2440,7 +2439,7 @@ index = 301, label = "aC3H4 + CH3 <=> iC4H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + CH3 <=> iC4H7""", ) @@ -2448,7 +2447,7 @@ index = 302, label = "aC3H4 + C2H <=> C2H2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H4 + C2H <=> C2H2 + C3H3""", ) @@ -2456,7 +2455,7 @@ index = 303, label = "pC3H4 <=> cC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 <=> cC3H4""", ) @@ -2464,7 +2463,7 @@ index = 304, label = "pC3H4 <=> aC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91117,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91117,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 <=> aC3H4""", ) @@ -2472,7 +2471,7 @@ index = 305, label = "pC3H4 + H <=> aC3H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10079,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10079,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H4 + H""", ) @@ -2480,7 +2479,7 @@ index = 306, label = "pC3H4 + H <=> CH3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.66e+47,'cm^3/(mol*s)'), n=-10.58, Ea=(13690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.66e+47,'cm^3/(mol*s)'), n=-10.58, Ea=(13690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + H <=> CH3CCH2""", ) @@ -2488,7 +2487,7 @@ index = 307, label = "pC3H4 + H <=> CH3CHCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+28,'cm^3/(mol*s)'), n=-5.74, Ea=(4300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+28,'cm^3/(mol*s)'), n=-5.74, Ea=(4300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + H <=> CH3CHCH""", ) @@ -2496,7 +2495,7 @@ index = 308, label = "pC3H4 + H <=> aC3H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31644,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + H <=> aC3H5""", ) @@ -2504,7 +2503,7 @@ index = 309, label = "pC3H4 + H <=> C3H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + H <=> C3H3 + H2""", ) @@ -2512,7 +2511,7 @@ index = 310, label = "pC3H4 + C3H3 <=> aC3H4 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + C3H3 <=> aC3H4 + C3H3""", ) @@ -2520,7 +2519,7 @@ index = 311, label = "pC3H4 + O <=> HCCO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + O <=> HCCO + CH3""", ) @@ -2528,7 +2527,7 @@ index = 312, label = "pC3H4 + O <=> C2H4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2250,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + O <=> C2H4 + CO""", ) @@ -2536,7 +2535,7 @@ index = 313, label = "pC3H4 + OH <=> C3H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + OH <=> C3H3 + H2O""", ) @@ -2544,7 +2543,7 @@ index = 314, label = "pC3H4 + C2H <=> C2H2 + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + C2H <=> C2H2 + C3H3""", ) @@ -2552,7 +2551,7 @@ index = 315, label = "pC3H4 + CH3 <=> C3H3 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC3H4 + CH3 <=> C3H3 + CH4""", ) @@ -2560,7 +2559,7 @@ index = 316, label = "cC3H4 <=> aC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49594,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49594,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is cC3H4 <=> aC3H4""", ) @@ -2568,7 +2567,7 @@ index = 317, label = "aC3H5 + H <=> C3H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is aC3H5 + H <=> C3H6""", ) @@ -2576,7 +2575,7 @@ index = 318, label = "aC3H5 + H <=> aC3H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + H <=> aC3H4 + H2""", ) @@ -2584,7 +2583,7 @@ index = 319, label = "aC3H5 + O <=> C2H3CHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + O <=> C2H3CHO + H""", ) @@ -2592,7 +2591,7 @@ index = 320, label = "aC3H5 + OH <=> C2H3CHO + H + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30126,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + OH <=> C2H3CHO + H + H""", ) @@ -2600,7 +2599,7 @@ index = 321, label = "aC3H5 + OH <=> aC3H4 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + OH <=> aC3H4 + H2O""", ) @@ -2608,7 +2607,7 @@ index = 322, label = "aC3H5 + O2 <=> aC3H4 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22428,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22428,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> aC3H4 + HO2""", ) @@ -2616,7 +2615,7 @@ index = 323, label = "aC3H5 + O2 <=> CH3CO + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20128,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> CH3CO + CH2O""", ) @@ -2624,7 +2623,7 @@ index = 324, label = "aC3H5 + O2 <=> C2H3CHO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22859,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + O2 <=> C2H3CHO + OH""", ) @@ -2632,7 +2631,7 @@ index = 325, label = "aC3H5 + HO2 <=> C3H6 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.66e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.66e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + HO2 <=> C3H6 + O2""", ) @@ -2640,7 +2639,7 @@ index = 326, label = "aC3H5 + HO2 <=> OH + C2H3 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + HO2 <=> OH + C2H3 + CH2O""", ) @@ -2648,7 +2647,7 @@ index = 327, label = "aC3H5 + HCO <=> C3H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + HCO <=> C3H6 + CO""", ) @@ -2656,7 +2655,7 @@ index = 328, label = "aC3H5 + CH3 <=> C4H81", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118.4,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-262.3,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6250,'cal/mol'), T0=(1,'K')), alpha=0.104, T3=(1606,'K'), T1=(60000,'K'), T2=(6118.4,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is aC3H5 + CH3 <=> C4H81""", ) @@ -2664,7 +2663,7 @@ index = 329, label = "aC3H5 + CH3 <=> aC3H4 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-131,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + CH3 <=> aC3H4 + CH4""", ) @@ -2672,7 +2671,7 @@ index = 330, label = "aC3H5 <=> CH3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.06e+56,'s^-1'), n=-14.08, Ea=(75868,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.06e+56,'s^-1'), n=-14.08, Ea=(75868,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 <=> CH3CCH2""", ) @@ -2680,7 +2679,7 @@ index = 331, label = "aC3H5 <=> CH3CHCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 <=> CH3CHCH""", ) @@ -2688,7 +2687,7 @@ index = 332, label = "aC3H5 + C2H2 <=> lC5H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.38e+30,'cm^3/(mol*s)'), n=-6.242, Ea=(12824,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.38e+30,'cm^3/(mol*s)'), n=-6.242, Ea=(12824,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + C2H2 <=> lC5H7""", ) @@ -2696,7 +2695,7 @@ index = 333, label = "CH3CCH2 <=> CH3CHCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 <=> CH3CHCH""", ) @@ -2704,7 +2703,7 @@ index = 334, label = "CH3CCH2 + H <=> pC3H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + H <=> pC3H4 + H2""", ) @@ -2712,7 +2711,7 @@ index = 335, label = "CH3CCH2 + O <=> CH3 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + O <=> CH3 + CH2CO""", ) @@ -2720,7 +2719,7 @@ index = 336, label = "CH3CCH2 + OH <=> CH3 + CH2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + OH <=> CH3 + CH2CO + H""", ) @@ -2728,7 +2727,7 @@ index = 337, label = "CH3CCH2 + O2 <=> CH3CO + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + O2 <=> CH3CO + CH2O""", ) @@ -2736,7 +2735,7 @@ index = 338, label = "CH3CCH2 + HO2 <=> CH3 + CH2CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + HO2 <=> CH3 + CH2CO + OH""", ) @@ -2744,7 +2743,7 @@ index = 339, label = "CH3CCH2 + HCO <=> C3H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + HCO <=> C3H6 + CO""", ) @@ -2752,7 +2751,7 @@ index = 340, label = "CH3CCH2 + CH3 <=> pC3H4 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + CH3 <=> pC3H4 + CH4""", ) @@ -2760,7 +2759,7 @@ index = 341, label = "CH3CCH2 + CH3 <=> iC4H8", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CCH2 + CH3 <=> iC4H8""", ) @@ -2768,7 +2767,7 @@ index = 342, label = "CH3CHCH + H <=> pC3H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCH + H <=> pC3H4 + H2""", ) @@ -2776,7 +2775,7 @@ index = 343, label = "CH3CHCH + O <=> C2H4 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCH + O <=> C2H4 + HCO""", ) @@ -2784,7 +2783,7 @@ index = 344, label = "CH3CHCH + OH <=> C2H4 + HCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCH + OH <=> C2H4 + HCO + H""", ) @@ -2792,7 +2791,7 @@ index = 345, label = "CH3CHCH + O2 <=> CH3CHO + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCH + O2 <=> CH3CHO + HCO""", ) @@ -2800,7 +2799,7 @@ index = 346, label = "CH3CHCH + HO2 <=> C2H4 + HCO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCH + HO2 <=> C2H4 + HCO + OH""", ) @@ -2808,7 +2807,7 @@ index = 347, label = "CH3CHCH + HCO <=> C3H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCH + HCO <=> C3H6 + CO""", ) @@ -2816,7 +2815,7 @@ index = 348, label = "CH3CHCH + CH3 <=> pC3H4 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCH + CH3 <=> pC3H4 + CH4""", ) @@ -2824,7 +2823,7 @@ index = 349, label = "C3H6 + H <=> nC3H7", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C3H6 + H <=> nC3H7""", ) @@ -2832,7 +2831,7 @@ index = 350, label = "C3H6 + H <=> iC3H7", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C3H6 + H <=> iC3H7""", ) @@ -2840,7 +2839,7 @@ index = 351, label = "C3H6 + H <=> C2H4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + H <=> C2H4 + CH3""", ) @@ -2848,7 +2847,7 @@ index = 352, label = "C3H6 + H <=> aC3H5 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + H <=> aC3H5 + H2""", ) @@ -2856,7 +2855,7 @@ index = 353, label = "C3H6 + H <=> CH3CCH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2.5, Ea=(9790,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2.5, Ea=(9790,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + H <=> CH3CCH2 + H2""", ) @@ -2864,7 +2863,7 @@ index = 354, label = "C3H6 + H <=> CH3CHCH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(804000,'cm^3/(mol*s)'), n=2.5, Ea=(12283,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(804000,'cm^3/(mol*s)'), n=2.5, Ea=(12283,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + H <=> CH3CHCH + H2""", ) @@ -2872,7 +2871,7 @@ index = 355, label = "C3H6 + O <=> CH2CO + CH3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> CH2CO + CH3 + H""", ) @@ -2880,7 +2879,7 @@ index = 356, label = "C3H6 + O <=> C2H3CHO + H + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H3CHO + H + H""", ) @@ -2888,7 +2887,7 @@ index = 357, label = "C3H6 + O <=> C2H5 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> C2H5 + HCO""", ) @@ -2896,7 +2895,7 @@ index = 358, label = "C3H6 + O <=> aC3H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> aC3H5 + OH""", ) @@ -2904,7 +2903,7 @@ index = 359, label = "C3H6 + O <=> CH3CCH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7630,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> CH3CCH2 + OH""", ) @@ -2912,7 +2911,7 @@ index = 360, label = "C3H6 + O <=> CH3CHCH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8960,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8960,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + O <=> CH3CHCH + OH""", ) @@ -2920,7 +2919,7 @@ index = 361, label = "C3H6 + OH <=> aC3H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + OH <=> aC3H5 + H2O""", ) @@ -2928,7 +2927,7 @@ index = 362, label = "C3H6 + OH <=> CH3CCH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+06,'cm^3/(mol*s)'), n=2, Ea=(1450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+06,'cm^3/(mol*s)'), n=2, Ea=(1450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + OH <=> CH3CCH2 + H2O""", ) @@ -2936,7 +2935,7 @@ index = 363, label = "C3H6 + OH <=> CH3CHCH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.14e+06,'cm^3/(mol*s)'), n=2, Ea=(2778,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.14e+06,'cm^3/(mol*s)'), n=2, Ea=(2778,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + OH <=> CH3CHCH + H2O""", ) @@ -2944,7 +2943,7 @@ index = 364, label = "C3H6 + HO2 <=> aC3H5 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> aC3H5 + H2O2""", ) @@ -2952,7 +2951,7 @@ index = 365, label = "C3H6 + CH3 <=> aC3H5 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> aC3H5 + CH4""", ) @@ -2960,7 +2959,7 @@ index = 366, label = "C3H6 + CH3 <=> CH3CCH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> CH3CCH2 + CH4""", ) @@ -2968,7 +2967,7 @@ index = 367, label = "C3H6 + CH3 <=> CH3CHCH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.5, Ea=(12848,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.5, Ea=(12848,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> CH3CHCH + CH4""", ) @@ -2976,7 +2975,7 @@ index = 368, label = "C3H6 + C2H3 <=> C4H6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.23e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.23e+11,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + C2H3 <=> C4H6 + CH3""", ) @@ -2984,7 +2983,7 @@ index = 369, label = "C3H6 + HO2 <=> CH3CHOCH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0, Ea=(14200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H6 + HO2 <=> CH3CHOCH2 + OH""", ) @@ -2992,7 +2991,7 @@ index = 370, label = "C2H3CHO + H <=> C2H4 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.454, Ea=(5820,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.454, Ea=(5820,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + H <=> C2H4 + HCO""", ) @@ -3000,7 +2999,7 @@ index = 371, label = "C2H3CHO + O <=> C2H3 + OH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + O <=> C2H3 + OH + CO""", ) @@ -3008,7 +3007,7 @@ index = 372, label = "C2H3CHO + O <=> CH2O + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(220,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(220,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + O <=> CH2O + CH2CO""", ) @@ -3016,7 +3015,7 @@ index = 373, label = "C2H3CHO + OH <=> C2H3 + H2O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + OH <=> C2H3 + H2O + CO""", ) @@ -3024,7 +3023,7 @@ index = 374, label = "C2H3CHO + CH3 <=> CH2CHCO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + CH3 <=> CH2CHCO + CH4""", ) @@ -3032,7 +3031,7 @@ index = 375, label = "C2H3CHO + C2H3 <=> C4H6 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(14720,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(14720,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHO + C2H3 <=> C4H6 + HCO""", ) @@ -3040,7 +3039,7 @@ index = 376, label = "CH2CHCO <=> C2H3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(27000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHCO <=> C2H3 + CO""", ) @@ -3048,7 +3047,7 @@ index = 377, label = "CH2CHCO + H <=> C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHCO + H <=> C2H3CHO""", ) @@ -3056,7 +3055,7 @@ index = 378, label = "CH3CHOCH2 <=> CH3CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.84e+14,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.84e+14,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3CH2CHO""", ) @@ -3064,7 +3063,7 @@ index = 379, label = "CH3CHOCH2 <=> C2H5 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> C2H5 + HCO""", ) @@ -3072,7 +3071,7 @@ index = 380, label = "CH3CHOCH2 <=> CH3 + CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH2CHO""", ) @@ -3080,7 +3079,7 @@ index = 381, label = "CH3CHOCH2 <=> CH3COCH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.01e+14,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.01e+14,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3COCH3""", ) @@ -3088,7 +3087,7 @@ index = 382, label = "CH3CHOCH2 <=> CH3 + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.54e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.54e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOCH2 <=> CH3 + CH3CO""", ) @@ -3096,7 +3095,7 @@ index = 383, label = "iC3H7 + H <=> C3H8", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is iC3H7 + H <=> C3H8""", ) @@ -3104,7 +3103,7 @@ index = 384, label = "iC3H7 + H <=> CH3 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + H <=> CH3 + C2H5""", ) @@ -3112,7 +3111,7 @@ index = 385, label = "iC3H7 + H <=> C3H6 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + H <=> C3H6 + H2""", ) @@ -3120,7 +3119,7 @@ index = 386, label = "iC3H7 + O <=> CH3CHO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + O <=> CH3CHO + CH3""", ) @@ -3128,7 +3127,7 @@ index = 387, label = "iC3H7 + OH <=> C3H6 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + OH <=> C3H6 + H2O""", ) @@ -3136,7 +3135,7 @@ index = 388, label = "iC3H7 + O2 <=> C3H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + O2 <=> C3H6 + HO2""", ) @@ -3144,7 +3143,7 @@ index = 389, label = "iC3H7 + HO2 <=> CH3CHO + CH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + HO2 <=> CH3CHO + CH3 + OH""", ) @@ -3152,7 +3151,7 @@ index = 390, label = "iC3H7 + HCO <=> C3H8 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + HCO <=> C3H8 + CO""", ) @@ -3160,7 +3159,7 @@ index = 391, label = "iC3H7 + CH3 <=> CH4 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC3H7 + CH3 <=> CH4 + C3H6""", ) @@ -3168,7 +3167,7 @@ index = 392, label = "nC3H7 + H <=> C3H8", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is nC3H7 + H <=> C3H8""", ) @@ -3176,7 +3175,7 @@ index = 393, label = "nC3H7 + H <=> C2H5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + H <=> C2H5 + CH3""", ) @@ -3184,7 +3183,7 @@ index = 394, label = "nC3H7 + H <=> C3H6 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + H <=> C3H6 + H2""", ) @@ -3192,7 +3191,7 @@ index = 395, label = "nC3H7 + O <=> C2H5 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + O <=> C2H5 + CH2O""", ) @@ -3200,7 +3199,7 @@ index = 396, label = "nC3H7 + OH <=> C3H6 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + OH <=> C3H6 + H2O""", ) @@ -3208,7 +3207,7 @@ index = 397, label = "nC3H7 + O2 <=> C3H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + O2 <=> C3H6 + HO2""", ) @@ -3216,7 +3215,7 @@ index = 398, label = "nC3H7 + HO2 <=> C2H5 + OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + HO2 <=> C2H5 + OH + CH2O""", ) @@ -3224,7 +3223,7 @@ index = 399, label = "nC3H7 + HCO <=> C3H8 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + HCO <=> C3H8 + CO""", ) @@ -3232,7 +3231,7 @@ index = 400, label = "nC3H7 + CH3 <=> CH4 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC3H7 + CH3 <=> CH4 + C3H6""", ) @@ -3240,7 +3239,7 @@ index = 401, label = "C3H8 + H <=> H2 + nC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + H <=> H2 + nC3H7""", ) @@ -3248,7 +3247,7 @@ index = 402, label = "C3H8 + H <=> H2 + iC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + H <=> H2 + iC3H7""", ) @@ -3256,7 +3255,7 @@ index = 403, label = "C3H8 + O <=> nC3H7 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + O <=> nC3H7 + OH""", ) @@ -3264,7 +3263,7 @@ index = 404, label = "C3H8 + O <=> iC3H7 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.71, Ea=(2106,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.71, Ea=(2106,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + O <=> iC3H7 + OH""", ) @@ -3272,7 +3271,7 @@ index = 405, label = "C3H8 + OH <=> nC3H7 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1400,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1400,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + OH <=> nC3H7 + H2O""", ) @@ -3280,7 +3279,7 @@ index = 406, label = "C3H8 + OH <=> iC3H7 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2.39, Ea=(393,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2.39, Ea=(393,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + OH <=> iC3H7 + H2O""", ) @@ -3288,7 +3287,7 @@ index = 407, label = "C3H8 + O2 <=> nC3H7 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + O2 <=> nC3H7 + HO2""", ) @@ -3296,7 +3295,7 @@ index = 408, label = "C3H8 + O2 <=> iC3H7 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + O2 <=> iC3H7 + HO2""", ) @@ -3304,7 +3303,7 @@ index = 409, label = "C3H8 + HO2 <=> nC3H7 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + HO2 <=> nC3H7 + H2O2""", ) @@ -3312,7 +3311,7 @@ index = 410, label = "C3H8 + HO2 <=> iC3H7 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + HO2 <=> iC3H7 + H2O2""", ) @@ -3320,7 +3319,7 @@ index = 411, label = "C3H8 + CH3 <=> CH4 + nC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CH3 <=> CH4 + nC3H7""", ) @@ -3328,7 +3327,7 @@ index = 412, label = "C3H8 + CH3 <=> CH4 + iC3H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.51,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.51,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CH3 <=> CH4 + iC3H7""", ) @@ -3336,7 +3335,7 @@ index = 413, label = "C4H2 + H <=> nC4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + H <=> nC4H3""", ) @@ -3344,7 +3343,7 @@ index = 414, label = "C4H2 + H <=> iC4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + H <=> iC4H3""", ) @@ -3352,7 +3351,7 @@ index = 415, label = "C4H2 + OH <=> H2C4O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + OH <=> H2C4O + H""", ) @@ -3360,7 +3359,7 @@ index = 416, label = "C4H2 + C2H <=> C6H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H2 + H""", ) @@ -3368,7 +3367,7 @@ index = 417, label = "C4H2 + C2H <=> C6H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+37,'cm^3/(mol*s)'), n=-7.68, Ea=(7100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+37,'cm^3/(mol*s)'), n=-7.68, Ea=(7100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + C2H <=> C6H3""", ) @@ -3376,7 +3375,7 @@ index = 418, label = "H2C4O + H <=> C2H2 + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2C4O + H <=> C2H2 + HCCO""", ) @@ -3384,7 +3383,7 @@ index = 419, label = "H2C4O + OH <=> CH2CO + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2C4O + OH <=> CH2CO + HCCO""", ) @@ -3392,7 +3391,7 @@ index = 420, label = "nC4H3 <=> iC4H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.1e+43,'s^-1'), n=-9.49, Ea=(53000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.1e+43,'s^-1'), n=-9.49, Ea=(53000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 <=> iC4H3""", ) @@ -3400,7 +3399,7 @@ index = 421, label = "nC4H3 + H <=> iC4H3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + H <=> iC4H3 + H""", ) @@ -3408,7 +3407,7 @@ index = 422, label = "nC4H3 + H <=> C2H2 + H2CC", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10014,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10014,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + H <=> C2H2 + H2CC""", ) @@ -3416,7 +3415,7 @@ index = 423, label = "nC4H3 + H <=> C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+47,'cm^3/(mol*s)'), n=-10.26, Ea=(13070,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+47,'cm^3/(mol*s)'), n=-10.26, Ea=(13070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + H <=> C4H4""", ) @@ -3424,7 +3423,7 @@ index = 424, label = "nC4H3 + H <=> C4H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + H <=> C4H2 + H2""", ) @@ -3432,7 +3431,7 @@ index = 425, label = "nC4H3 + OH <=> C4H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + OH <=> C4H2 + H2O""", ) @@ -3440,7 +3439,7 @@ index = 426, label = "nC4H3 + C2H2 <=> l-C6H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=-0.56, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=-0.56, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> l-C6H4 + H""", ) @@ -3448,7 +3447,7 @@ index = 427, label = "nC4H3 + C2H2 <=> C6H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+70,'cm^3/(mol*s)'), n=-17.77, Ea=(31300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+70,'cm^3/(mol*s)'), n=-17.77, Ea=(31300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> C6H5""", ) @@ -3456,7 +3455,7 @@ index = 428, label = "nC4H3 + C2H2 <=> o-C6H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.9e+46,'cm^3/(mol*s)'), n=-10.01, Ea=(30100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.9e+46,'cm^3/(mol*s)'), n=-10.01, Ea=(30100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H3 + C2H2 <=> o-C6H4 + H""", ) @@ -3464,7 +3463,7 @@ index = 429, label = "iC4H3 + H <=> C2H2 + H2CC", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H3 + H <=> C2H2 + H2CC""", ) @@ -3472,7 +3471,7 @@ index = 430, label = "iC4H3 + H <=> C4H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H3 + H <=> C4H4""", ) @@ -3480,7 +3479,7 @@ index = 431, label = "iC4H3 + H <=> C4H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H3 + H <=> C4H2 + H2""", ) @@ -3488,7 +3487,7 @@ index = 432, label = "iC4H3 + OH <=> C4H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H3 + OH <=> C4H2 + H2O""", ) @@ -3496,7 +3495,7 @@ index = 433, label = "iC4H3 + O2 <=> HCCO + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H3 + O2 <=> HCCO + CH2CO""", ) @@ -3504,7 +3503,7 @@ index = 434, label = "C4H4 + H <=> nC4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + H <=> nC4H5""", ) @@ -3512,7 +3511,7 @@ index = 435, label = "C4H4 + H <=> iC4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + H <=> iC4H5""", ) @@ -3520,7 +3519,7 @@ index = 436, label = "C4H4 + H <=> nC4H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + H <=> nC4H3 + H2""", ) @@ -3528,7 +3527,7 @@ index = 437, label = "C4H4 + H <=> iC4H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(333000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(333000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + H <=> iC4H3 + H2""", ) @@ -3536,7 +3535,7 @@ index = 438, label = "C4H4 + OH <=> nC4H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + OH <=> nC4H3 + H2O""", ) @@ -3544,7 +3543,7 @@ index = 439, label = "C4H4 + OH <=> iC4H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.55e+07,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.55e+07,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + OH <=> iC4H3 + H2O""", ) @@ -3552,7 +3551,7 @@ index = 440, label = "C4H4 + O <=> C3H3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + O <=> C3H3 + HCO""", ) @@ -3560,7 +3559,7 @@ index = 441, label = "C4H4 + C2H <=> l-C6H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4 + C2H <=> l-C6H4 + H""", ) @@ -3568,7 +3567,7 @@ index = 442, label = "nC4H5 <=> iC4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 <=> iC4H5""", ) @@ -3576,7 +3575,7 @@ index = 443, label = "nC4H5 + H <=> iC4H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + H <=> iC4H5 + H""", ) @@ -3584,7 +3583,7 @@ index = 444, label = "nC4H5 + H <=> C4H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + H <=> C4H4 + H2""", ) @@ -3592,7 +3591,7 @@ index = 445, label = "nC4H5 + OH <=> C4H4 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + OH <=> C4H4 + H2O""", ) @@ -3600,7 +3599,7 @@ index = 446, label = "nC4H5 + HCO <=> C4H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + HCO <=> C4H6 + CO""", ) @@ -3608,7 +3607,7 @@ index = 447, label = "nC4H5 + HO2 <=> C2H3 + CH2CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + HO2 <=> C2H3 + CH2CO + OH""", ) @@ -3616,7 +3615,7 @@ index = 448, label = "nC4H5 + H2O2 <=> C4H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + H2O2 <=> C4H6 + HO2""", ) @@ -3624,7 +3623,7 @@ index = 449, label = "nC4H5 + HO2 <=> C4H6 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + HO2 <=> C4H6 + O2""", ) @@ -3632,7 +3631,7 @@ index = 450, label = "nC4H5 + O2 <=> CH2CHCHCHO + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(11,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> CH2CHCHCHO + O""", ) @@ -3640,7 +3639,7 @@ index = 451, label = "nC4H5 + O2 <=> HCO + C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1010,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + O2 <=> HCO + C2H3CHO""", ) @@ -3648,7 +3647,7 @@ index = 452, label = "nC4H5 + C2H2 <=> C6H6 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.33, Ea=(5400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.33, Ea=(5400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + C2H2 <=> C6H6 + H""", ) @@ -3656,7 +3655,7 @@ index = 453, label = "nC4H5 + C2H3 <=> C6H6 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3611,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3611,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is nC4H5 + C2H3 <=> C6H6 + H2""", ) @@ -3664,7 +3663,7 @@ index = 454, label = "iC4H5 + H <=> C4H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + H <=> C4H4 + H2""", ) @@ -3672,7 +3671,7 @@ index = 455, label = "iC4H5 + H <=> C3H3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + H <=> C3H3 + CH3""", ) @@ -3680,7 +3679,7 @@ index = 456, label = "iC4H5 + OH <=> C4H4 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + OH <=> C4H4 + H2O""", ) @@ -3688,7 +3687,7 @@ index = 457, label = "iC4H5 + HCO <=> C4H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + HCO <=> C4H6 + CO""", ) @@ -3696,7 +3695,7 @@ index = 458, label = "iC4H5 + HO2 <=> C4H6 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + HO2 <=> C4H6 + O2""", ) @@ -3704,7 +3703,7 @@ index = 459, label = "iC4H5 + HO2 <=> C2H3 + CH2CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + HO2 <=> C2H3 + CH2CO + OH""", ) @@ -3712,7 +3711,7 @@ index = 460, label = "iC4H5 + H2O2 <=> C4H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-596,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + H2O2 <=> C4H6 + HO2""", ) @@ -3720,7 +3719,7 @@ index = 461, label = "iC4H5 + O2 <=> CH2CO + CH2CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + O2 <=> CH2CO + CH2CHO""", ) @@ -3728,7 +3727,7 @@ index = 462, label = "C4H5-2 <=> iC4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-2 <=> iC4H5""", ) @@ -3736,7 +3735,7 @@ index = 463, label = "iC4H5 + H <=> C4H5-2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17423,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H5 + H <=> C4H5-2 + H""", ) @@ -3744,7 +3743,7 @@ index = 464, label = "C4H5-2 + HO2 <=> OH + C2H2 + CH3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-2 + HO2 <=> OH + C2H2 + CH3CO""", ) @@ -3752,7 +3751,7 @@ index = 465, label = "C4H5-2 + O2 <=> CH3CO + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-2 + O2 <=> CH3CO + CH2CO""", ) @@ -3760,7 +3759,7 @@ index = 466, label = "C4H5-2 + C2H2 <=> C6H6 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-2 + C2H2 <=> C6H6 + H""", ) @@ -3768,7 +3767,7 @@ index = 467, label = "C4H5-2 + C2H4 <=> C5H6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H5-2 + C2H4 <=> C5H6 + CH3""", ) @@ -3776,7 +3775,7 @@ index = 468, label = "C4H6 <=> iC4H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112353,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112353,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 <=> iC4H5 + H""", ) @@ -3784,7 +3783,7 @@ index = 469, label = "C4H6 <=> nC4H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123608,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123608,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 <=> nC4H5 + H""", ) @@ -3792,7 +3791,7 @@ index = 470, label = "C4H6 <=> C4H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 <=> C4H4 + H2""", ) @@ -3800,7 +3799,7 @@ index = 471, label = "C4H6 + H <=> nC4H5 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> nC4H5 + H2""", ) @@ -3808,7 +3807,7 @@ index = 472, label = "C4H6 + H <=> iC4H5 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> iC4H5 + H2""", ) @@ -3816,7 +3815,7 @@ index = 473, label = "C4H6 + H <=> C2H4 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21647,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21647,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> C2H4 + C2H3""", ) @@ -3824,7 +3823,7 @@ index = 474, label = "C4H6 + H <=> pC3H4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> pC3H4 + CH3""", ) @@ -3832,7 +3831,7 @@ index = 475, label = "C4H6 + H <=> aC3H4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + H <=> aC3H4 + CH3""", ) @@ -3840,7 +3839,7 @@ index = 476, label = "C4H6 + O <=> nC4H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + O <=> nC4H5 + OH""", ) @@ -3848,7 +3847,7 @@ index = 477, label = "C4H6 + O <=> iC4H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + O <=> iC4H5 + OH""", ) @@ -3856,7 +3855,7 @@ index = 478, label = "C4H6 + O <=> CH3CHCHCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + O <=> CH3CHCHCO + H""", ) @@ -3864,7 +3863,7 @@ index = 479, label = "C4H6 + O <=> CH2CHCHCHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-860,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + O <=> CH2CHCHCHO + H""", ) @@ -3872,7 +3871,7 @@ index = 480, label = "C4H6 + OH <=> nC4H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + OH <=> nC4H5 + H2O""", ) @@ -3880,7 +3879,7 @@ index = 481, label = "C4H6 + OH <=> iC4H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + OH <=> iC4H5 + H2O""", ) @@ -3888,7 +3887,7 @@ index = 482, label = "C4H6 + HO2 <=> C4H6O25 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C4H6O25 + OH""", ) @@ -3896,7 +3895,7 @@ index = 483, label = "C4H6 + HO2 <=> C2H3CHOCH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + HO2 <=> C2H3CHOCH2 + OH""", ) @@ -3904,7 +3903,7 @@ index = 484, label = "C4H6 + CH3 <=> nC4H5 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + CH3 <=> nC4H5 + CH4""", ) @@ -3912,7 +3911,7 @@ index = 485, label = "C4H6 + CH3 <=> iC4H5 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + CH3 <=> iC4H5 + CH4""", ) @@ -3920,7 +3919,7 @@ index = 486, label = "C4H6 + C2H3 <=> nC4H5 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> nC4H5 + C2H4""", ) @@ -3928,7 +3927,7 @@ index = 487, label = "C4H6 + C2H3 <=> iC4H5 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(19800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> iC4H5 + C2H4""", ) @@ -3936,7 +3935,7 @@ index = 488, label = "C4H6 + C3H3 <=> nC4H5 + aC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C3H3 <=> nC4H5 + aC3H4""", ) @@ -3944,7 +3943,7 @@ index = 489, label = "C4H6 + C3H3 <=> iC4H5 + aC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C3H3 <=> iC4H5 + aC3H4""", ) @@ -3952,7 +3951,7 @@ index = 490, label = "C4H6 + aC3H5 <=> nC4H5 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + aC3H5 <=> nC4H5 + C3H6""", ) @@ -3960,7 +3959,7 @@ index = 491, label = "C4H6 + aC3H5 <=> iC4H5 + C3H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + aC3H5 <=> iC4H5 + C3H6""", ) @@ -3968,7 +3967,7 @@ index = 492, label = "C4H6 + C2H3 <=> C6H6 + H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6 + C2H3 <=> C6H6 + H2 + H""", ) @@ -3976,7 +3975,7 @@ index = 493, label = "C4H612 <=> iC4H5 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.2e+15,'s^-1'), n=0, Ea=(92600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.2e+15,'s^-1'), n=0, Ea=(92600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 <=> iC4H5 + H""", ) @@ -3984,7 +3983,7 @@ index = 494, label = "C4H612 + H <=> C4H6 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + H <=> C4H6 + H""", ) @@ -3992,7 +3991,7 @@ index = 495, label = "C4H612 + H <=> iC4H5 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + H <=> iC4H5 + H2""", ) @@ -4000,7 +3999,7 @@ index = 496, label = "C4H612 + H <=> aC3H4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + H <=> aC3H4 + CH3""", ) @@ -4008,7 +4007,7 @@ index = 497, label = "C4H612 + H <=> pC3H4 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + H <=> pC3H4 + CH3""", ) @@ -4016,7 +4015,7 @@ index = 498, label = "C4H612 + CH3 <=> iC4H5 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + CH3 <=> iC4H5 + CH4""", ) @@ -4024,7 +4023,7 @@ index = 499, label = "C4H612 + O <=> CH2CO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + O <=> CH2CO + C2H4""", ) @@ -4032,7 +4031,7 @@ index = 500, label = "C4H612 + O <=> iC4H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5880,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + O <=> iC4H5 + OH""", ) @@ -4040,7 +4039,7 @@ index = 501, label = "C4H612 + OH <=> iC4H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 + OH <=> iC4H5 + H2O""", ) @@ -4048,7 +4047,7 @@ index = 502, label = "C4H612 <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H612 <=> C4H6""", ) @@ -4056,7 +4055,7 @@ index = 503, label = "C4H6-2 <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H6""", ) @@ -4064,7 +4063,7 @@ index = 504, label = "C4H6-2 <=> C4H612", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 <=> C4H612""", ) @@ -4072,7 +4071,7 @@ index = 505, label = "C4H6-2 + H <=> C4H612 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H612 + H""", ) @@ -4080,7 +4079,7 @@ index = 506, label = "C4H6-2 + H <=> C4H5-2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 + H <=> C4H5-2 + H2""", ) @@ -4088,7 +4087,7 @@ index = 507, label = "C4H6-2 + H <=> CH3 + pC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 + H <=> CH3 + pC3H4""", ) @@ -4096,7 +4095,7 @@ index = 508, label = "C4H6-2 <=> H + C4H5-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(87300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(87300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 <=> H + C4H5-2""", ) @@ -4104,7 +4103,7 @@ index = 509, label = "C4H6-2 + CH3 <=> C4H5-2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=0, Ea=(18500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6-2 + CH3 <=> C4H5-2 + CH4""", ) @@ -4112,7 +4111,7 @@ index = 510, label = "C2H3CHOCH2 <=> C4H6O23", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3CHOCH2 <=> C4H6O23""", ) @@ -4120,7 +4119,7 @@ index = 511, label = "C4H6O23 <=> CH3CHCHCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6O23 <=> CH3CHCHCHO""", ) @@ -4128,7 +4127,7 @@ index = 512, label = "C4H6O23 <=> C2H4 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H4 + CH2CO""", ) @@ -4136,7 +4135,7 @@ index = 513, label = "C4H6O23 <=> C2H2 + CH2OCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6O23 <=> C2H2 + CH2OCH2""", ) @@ -4144,7 +4143,7 @@ index = 514, label = "C4H6O25 <=> C4H4O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H6O25 <=> C4H4O + H2""", ) @@ -4152,7 +4151,7 @@ index = 515, label = "C4H4O <=> CO + pC3H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4O <=> CO + pC3H4""", ) @@ -4160,7 +4159,7 @@ index = 516, label = "C4H4O <=> C2H2 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H4O <=> C2H2 + CH2CO""", ) @@ -4168,7 +4167,7 @@ index = 517, label = "CH3CHCHCHO <=> C3H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+14,'s^-1'), n=0, Ea=(69000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+14,'s^-1'), n=0, Ea=(69000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO <=> C3H6 + CO""", ) @@ -4176,7 +4175,7 @@ index = 518, label = "CH3CHCHCHO + H <=> CH2CHCHCHO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH2CHCHCHO + H2""", ) @@ -4184,7 +4183,7 @@ index = 519, label = "CH3CHCHCHO + H <=> CH3CHCHCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(100000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(100000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3CHCHCO + H2""", ) @@ -4192,7 +4191,7 @@ index = 520, label = "CH3CHCHCHO + H <=> CH3 + C2H3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> CH3 + C2H3CHO""", ) @@ -4200,7 +4199,7 @@ index = 521, label = "CH3CHCHCHO + H <=> C3H6 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + H <=> C3H6 + HCO""", ) @@ -4208,7 +4207,7 @@ index = 522, label = "CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4""", ) @@ -4216,7 +4215,7 @@ index = 523, label = "CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4""", ) @@ -4224,7 +4223,7 @@ index = 524, label = "CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4""", ) @@ -4232,7 +4231,7 @@ index = 525, label = "CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.11,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.11,'cm^3/(mol*s)'), n=3.5, Ea=(4682,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4""", ) @@ -4240,7 +4239,7 @@ index = 526, label = "CH3CHCHCO <=> CH3CHCH + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCO <=> CH3CHCH + CO""", ) @@ -4248,7 +4247,7 @@ index = 527, label = "CH3CHCHCO + H <=> CH3CHCHCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHCHCO + H <=> CH3CHCHCHO""", ) @@ -4256,7 +4255,7 @@ index = 528, label = "CH2CHCHCHO <=> aC3H5 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHCHCHO <=> aC3H5 + CO""", ) @@ -4264,7 +4263,7 @@ index = 529, label = "CH2CHCHCHO + H <=> CH3CHCHCHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHCHCHO + H <=> CH3CHCHCHO""", ) @@ -4272,7 +4271,7 @@ index = 530, label = "C4H7 <=> C4H6 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.48e+53,'s^-1'), n=-12.3, Ea=(52000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.48e+53,'s^-1'), n=-12.3, Ea=(52000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7 <=> C4H6 + H""", ) @@ -4280,7 +4279,7 @@ index = 531, label = "C4H7 + H <=> C4H81", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C4H7 + H <=> C4H81""", ) @@ -4288,7 +4287,7 @@ index = 532, label = "C4H7 + H <=> CH3 + aC3H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+21,'cm^3/(mol*s)'), n=-2, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+21,'cm^3/(mol*s)'), n=-2, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7 + H <=> CH3 + aC3H5""", ) @@ -4296,7 +4295,7 @@ index = 533, label = "C4H7 + H <=> C4H6 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7 + H <=> C4H6 + H2""", ) @@ -4304,7 +4303,7 @@ index = 534, label = "C4H7 + O2 <=> C4H6 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7 + O2 <=> C4H6 + HO2""", ) @@ -4312,7 +4311,7 @@ index = 535, label = "C4H7 + HO2 <=> CH2O + OH + aC3H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7 + HO2 <=> CH2O + OH + aC3H5""", ) @@ -4320,7 +4319,7 @@ index = 536, label = "C4H7 + HCO <=> C4H81 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7 + HCO <=> C4H81 + CO""", ) @@ -4328,7 +4327,7 @@ index = 537, label = "C4H7 + CH3 <=> C4H6 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H7 + CH3 <=> C4H6 + CH4""", ) @@ -4336,7 +4335,7 @@ index = 538, label = "iC4H7 + H <=> iC4H8", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5967.8,'cal/mol'), T0=(1,'K')), alpha=0.02, T3=(1096.6,'K'), T1=(1096.6,'K'), T2=(6859.5,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is iC4H7 + H <=> iC4H8""", ) @@ -4344,7 +4343,7 @@ index = 539, label = "iC4H7 + H <=> CH3CCH2 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+45,'cm^3/(mol*s)'), n=-8.19, Ea=(37890,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+45,'cm^3/(mol*s)'), n=-8.19, Ea=(37890,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H7 + H <=> CH3CCH2 + CH3""", ) @@ -4352,7 +4351,7 @@ index = 540, label = "iC4H7 + O <=> CH2O + CH3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H7 + O <=> CH2O + CH3CCH2""", ) @@ -4360,7 +4359,7 @@ index = 541, label = "iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H7 + HO2 <=> CH3CCH2 + CH2O + OH""", ) @@ -4368,7 +4367,7 @@ index = 542, label = "C4H81 + H <=> pC4H9", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C4H81 + H <=> pC4H9""", ) @@ -4376,7 +4375,7 @@ index = 543, label = "C4H81 + H <=> sC4H9", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C4H81 + H <=> sC4H9""", ) @@ -4384,7 +4383,7 @@ index = 544, label = "C4H81 + H <=> C2H4 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + H <=> C2H4 + C2H5""", ) @@ -4392,7 +4391,7 @@ index = 545, label = "C4H81 + H <=> C3H6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + H <=> C3H6 + CH3""", ) @@ -4400,7 +4399,7 @@ index = 546, label = "C4H81 + H <=> C4H7 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + H <=> C4H7 + H2""", ) @@ -4408,7 +4407,7 @@ index = 547, label = "C4H81 + O <=> nC3H7 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-402,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-402,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + O <=> nC3H7 + HCO""", ) @@ -4417,7 +4416,7 @@ label = "C4H81 + O <=> C4H7 + OH", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4470,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5760,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4470,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + O <=> C4H7 + OH""", ) @@ -4425,7 +4424,7 @@ index = 549, label = "C4H81 + OH <=> C4H7 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(700,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(700,'cm^3/(mol*s)'), n=2.66, Ea=(527,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + OH <=> C4H7 + H2O""", ) @@ -4433,7 +4432,7 @@ index = 550, label = "C4H81 + O2 <=> C4H7 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + O2 <=> C4H7 + HO2""", ) @@ -4441,7 +4440,7 @@ index = 551, label = "C4H81 + HO2 <=> C4H7 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + HO2 <=> C4H7 + H2O2""", ) @@ -4449,7 +4448,7 @@ index = 552, label = "C4H81 + CH3 <=> C4H7 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.45,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.45,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H81 + CH3 <=> C4H7 + CH4""", ) @@ -4457,7 +4456,7 @@ index = 553, label = "C4H82 + H <=> sC4H9", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1559.8,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4721.8,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645.4,'K'), T2=(6844.3,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C4H82 + H <=> sC4H9""", ) @@ -4465,7 +4464,7 @@ index = 554, label = "C4H82 + H <=> C4H7 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H82 + H <=> C4H7 + H2""", ) @@ -4473,7 +4472,7 @@ index = 555, label = "C4H82 + O <=> C2H4 + CH3CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H82 + O <=> C2H4 + CH3CHO""", ) @@ -4481,7 +4480,7 @@ index = 556, label = "C4H82 + OH <=> C4H7 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-298,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H82 + OH <=> C4H7 + H2O""", ) @@ -4489,7 +4488,7 @@ index = 557, label = "C4H82 + O2 <=> C4H7 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(53300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(53300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H82 + O2 <=> C4H7 + HO2""", ) @@ -4497,7 +4496,7 @@ index = 558, label = "C4H82 + HO2 <=> C4H7 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H82 + HO2 <=> C4H7 + H2O2""", ) @@ -4505,7 +4504,7 @@ index = 559, label = "C4H82 + CH3 <=> C4H7 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4,'cm^3/(mol*s)'), n=3.5, Ea=(5675,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H82 + CH3 <=> C4H7 + CH4""", ) @@ -4513,7 +4512,7 @@ index = 560, label = "iC4H8 + H <=> iC4H9", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3260.7,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48097,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is iC4H8 + H <=> iC4H9""", ) @@ -4521,7 +4520,7 @@ index = 561, label = "iC4H8 + H <=> iC4H7 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + H <=> iC4H7 + H2""", ) @@ -4529,7 +4528,7 @@ index = 562, label = "iC4H8 + H <=> C3H6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + H <=> C3H6 + CH3""", ) @@ -4537,7 +4536,7 @@ index = 563, label = "iC4H8 + O <=> CH3 + CH3 + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(327,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + O <=> CH3 + CH3 + CH2CO""", ) @@ -4545,7 +4544,7 @@ index = 564, label = "iC4H8 + O <=> iC3H7 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-972,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + O <=> iC3H7 + HCO""", ) @@ -4553,7 +4552,7 @@ index = 565, label = "iC4H8 + O <=> iC4H7 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(290000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(290000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + O <=> iC4H7 + OH""", ) @@ -4561,7 +4560,7 @@ index = 566, label = "iC4H8 + OH <=> iC4H7 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + OH <=> iC4H7 + H2O""", ) @@ -4569,7 +4568,7 @@ index = 567, label = "iC4H8 + HO2 <=> iC4H7 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + HO2 <=> iC4H7 + H2O2""", ) @@ -4577,7 +4576,7 @@ index = 568, label = "iC4H8 + O2 <=> iC4H7 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + O2 <=> iC4H7 + HO2""", ) @@ -4585,7 +4584,7 @@ index = 569, label = "iC4H8 + CH3 <=> iC4H7 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H8 + CH3 <=> iC4H7 + CH4""", ) @@ -4593,7 +4592,7 @@ index = 570, label = "C2H4 + C2H5 <=> pC4H9", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + C2H5 <=> pC4H9""", ) @@ -4601,7 +4600,7 @@ index = 571, label = "pC4H9 + H <=> C4H10", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5833.6,'cal/mol'), T0=(1,'K')), alpha=0.498, T3=(1314,'K'), T1=(1314,'K'), T2=(50000,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is pC4H9 + H <=> C4H10""", ) @@ -4609,7 +4608,7 @@ index = 572, label = "pC4H9 + H <=> C2H5 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12505,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + H <=> C2H5 + C2H5""", ) @@ -4617,7 +4616,7 @@ index = 573, label = "pC4H9 + H <=> C4H81 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + H <=> C4H81 + H2""", ) @@ -4625,7 +4624,7 @@ index = 574, label = "pC4H9 + O <=> nC3H7 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + O <=> nC3H7 + CH2O""", ) @@ -4633,7 +4632,7 @@ index = 575, label = "pC4H9 + OH <=> C4H81 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + OH <=> C4H81 + H2O""", ) @@ -4641,7 +4640,7 @@ index = 576, label = "pC4H9 + O2 <=> C4H81 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + O2 <=> C4H81 + HO2""", ) @@ -4649,7 +4648,7 @@ index = 577, label = "pC4H9 + HO2 <=> nC3H7 + OH + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + HO2 <=> nC3H7 + OH + CH2O""", ) @@ -4657,7 +4656,7 @@ index = 578, label = "pC4H9 + HCO <=> C4H10 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + HCO <=> C4H10 + CO""", ) @@ -4665,7 +4664,7 @@ index = 579, label = "pC4H9 + CH3 <=> C4H81 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is pC4H9 + CH3 <=> C4H81 + CH4""", ) @@ -4673,7 +4672,7 @@ index = 580, label = "C3H6 + CH3 <=> sC4H9", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.7e+11,'cm^3/(mol*s)'), n=0, Ea=(7403.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.31e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(1831,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.7e+11,'cm^3/(mol*s)'), n=0, Ea=(7403.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.31e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(1831,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> sC4H9""", ) @@ -4681,7 +4680,7 @@ index = 581, label = "sC4H9 + H <=> C4H10", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11263.7,'cal/mol'), T0=(1,'K')), alpha=0.649, T3=(1213.1,'K'), T1=(1213.1,'K'), T2=(13369.7,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H10""", ) @@ -4689,7 +4688,7 @@ index = 582, label = "sC4H9 + H <=> C2H5 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15916,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + H <=> C2H5 + C2H5""", ) @@ -4697,7 +4696,7 @@ index = 583, label = "sC4H9 + H <=> C4H81 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H81 + H2""", ) @@ -4705,7 +4704,7 @@ index = 584, label = "sC4H9 + H <=> C4H82 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + H <=> C4H82 + H2""", ) @@ -4713,7 +4712,7 @@ index = 585, label = "sC4H9 + O <=> CH3CHO + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + O <=> CH3CHO + C2H5""", ) @@ -4721,7 +4720,7 @@ index = 586, label = "sC4H9 + OH <=> C4H81 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + OH <=> C4H81 + H2O""", ) @@ -4729,7 +4728,7 @@ index = 587, label = "sC4H9 + OH <=> C4H82 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + OH <=> C4H82 + H2O""", ) @@ -4737,7 +4736,7 @@ index = 588, label = "sC4H9 + O2 <=> C4H81 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.1e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.1e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + O2 <=> C4H81 + HO2""", ) @@ -4745,7 +4744,7 @@ index = 589, label = "sC4H9 + O2 <=> C4H82 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + O2 <=> C4H82 + HO2""", ) @@ -4753,7 +4752,7 @@ index = 590, label = "sC4H9 + HO2 <=> CH3CHO + C2H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + HO2 <=> CH3CHO + C2H5 + OH""", ) @@ -4761,7 +4760,7 @@ index = 591, label = "sC4H9 + HCO <=> C4H10 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + HCO <=> C4H10 + CO""", ) @@ -4769,7 +4768,7 @@ index = 592, label = "sC4H9 + CH3 <=> CH4 + C4H81", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + CH3 <=> CH4 + C4H81""", ) @@ -4777,7 +4776,7 @@ index = 593, label = "sC4H9 + CH3 <=> CH4 + C4H82", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is sC4H9 + CH3 <=> CH4 + C4H82""", ) @@ -4785,7 +4784,7 @@ index = 594, label = "C3H6 + CH3 <=> iC4H9", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8003.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(2431.1,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8003.6,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(2431.1,'cal/mol'), T0=(1,'K')), alpha=0.56506, T3=(534.2,'K'), T1=(3007.2,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C3H6 + CH3 <=> iC4H9""", ) @@ -4793,7 +4792,7 @@ index = 595, label = "iC4H9 + H <=> iC4H10", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.27e+56,'cm^6/(mol^2*s)'), n=-11.74, Ea=(6430.8,'cal/mol'), T0=(1,'K')), alpha=0.506, T3=(1266.6,'K'), T1=(1266.6,'K'), T2=(50000,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.27e+56,'cm^6/(mol^2*s)'), n=-11.74, Ea=(6430.8,'cal/mol'), T0=(1,'K')), alpha=0.506, T3=(1266.6,'K'), T1=(1266.6,'K'), T2=(50000,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC4H10""", ) @@ -4801,7 +4800,7 @@ index = 596, label = "iC4H9 + H <=> iC3H7 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+35,'cm^3/(mol*s)'), n=-5.83, Ea=(22470,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+35,'cm^3/(mol*s)'), n=-5.83, Ea=(22470,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC3H7 + CH3""", ) @@ -4809,7 +4808,7 @@ index = 597, label = "iC4H9 + H <=> iC4H8 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + H <=> iC4H8 + H2""", ) @@ -4817,7 +4816,7 @@ index = 598, label = "iC4H9 + O <=> iC3H7 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + O <=> iC3H7 + CH2O""", ) @@ -4825,7 +4824,7 @@ index = 599, label = "iC4H9 + OH <=> iC4H8 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + OH <=> iC4H8 + H2O""", ) @@ -4833,7 +4832,7 @@ index = 600, label = "iC4H9 + O2 <=> iC4H8 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + O2 <=> iC4H8 + HO2""", ) @@ -4841,7 +4840,7 @@ index = 601, label = "iC4H9 + HO2 <=> iC3H7 + CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + HO2 <=> iC3H7 + CH2O + OH""", ) @@ -4849,7 +4848,7 @@ index = 602, label = "iC4H9 + HCO <=> iC4H10 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + HCO <=> iC4H10 + CO""", ) @@ -4857,7 +4856,7 @@ index = 603, label = "iC4H9 + CH3 <=> iC4H8 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H9 + CH3 <=> iC4H8 + CH4""", ) @@ -4865,7 +4864,7 @@ index = 604, label = "tC4H9 <=> iC4H8 + H", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+13,'s^-1'), n=0, Ea=(38150.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.9e+41,'cm^3/(mol*s)'), n=-7.36, Ea=(36631.7,'cal/mol'), T0=(1,'K')), alpha=0.293, T3=(649,'K'), T1=(60000,'K'), T2=(3425.9,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8.3e+13,'s^-1'), n=0, Ea=(38150.4,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.9e+41,'cm^3/(mol*s)'), n=-7.36, Ea=(36631.7,'cal/mol'), T0=(1,'K')), alpha=0.293, T3=(649,'K'), T1=(60000,'K'), T2=(3425.9,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is tC4H9 <=> iC4H8 + H""", ) @@ -4873,7 +4872,7 @@ index = 605, label = "tC4H9 + H <=> iC4H10", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.47e+61,'cm^6/(mol^2*s)'), n=-12.94, Ea=(8000,'cal/mol'), T0=(1,'K')), T3=(1456.4,'K'), T1=(1000,'K'), T2=(10000.5,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.47e+61,'cm^6/(mol^2*s)'), n=-12.94, Ea=(8000,'cal/mol'), T0=(1,'K')), T3=(1456.4,'K'), T1=(1000,'K'), T2=(10000.5,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC4H10""", ) @@ -4881,7 +4880,7 @@ index = 606, label = "tC4H9 + H <=> iC3H7 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+36,'cm^3/(mol*s)'), n=-6.12, Ea=(25640,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+36,'cm^3/(mol*s)'), n=-6.12, Ea=(25640,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC3H7 + CH3""", ) @@ -4889,7 +4888,7 @@ index = 607, label = "tC4H9 + H <=> iC4H8 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + H <=> iC4H8 + H2""", ) @@ -4897,7 +4896,7 @@ index = 608, label = "tC4H9 + O <=> iC4H8 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + O <=> iC4H8 + OH""", ) @@ -4905,7 +4904,7 @@ index = 609, label = "tC4H9 + O <=> CH3COCH3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + O <=> CH3COCH3 + CH3""", ) @@ -4913,7 +4912,7 @@ index = 610, label = "tC4H9 + OH <=> iC4H8 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + OH <=> iC4H8 + H2O""", ) @@ -4921,7 +4920,7 @@ index = 611, label = "tC4H9 + O2 <=> iC4H8 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + O2 <=> iC4H8 + HO2""", ) @@ -4929,7 +4928,7 @@ index = 612, label = "tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + HO2 <=> CH3 + CH3COCH3 + OH""", ) @@ -4937,7 +4936,7 @@ index = 613, label = "tC4H9 + HCO <=> iC4H10 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + HCO <=> iC4H10 + CO""", ) @@ -4945,7 +4944,7 @@ index = 614, label = "tC4H9 + CH3 <=> iC4H8 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is tC4H9 + CH3 <=> iC4H8 + CH4""", ) @@ -4953,7 +4952,7 @@ index = 615, label = "CH3COCH3 + H <=> H2 + CH2CO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + H <=> H2 + CH2CO + CH3""", ) @@ -4961,7 +4960,7 @@ index = 616, label = "CH3COCH3 + O <=> OH + CH2CO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3716,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + O <=> OH + CH2CO + CH3""", ) @@ -4969,7 +4968,7 @@ index = 617, label = "CH3COCH3 + OH <=> H2O + CH2CO + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(934,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COCH3 + OH <=> H2O + CH2CO + CH3""", ) @@ -4977,7 +4976,7 @@ index = 618, label = "CH3 + CH3CO <=> CH3COCH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH3CO <=> CH3COCH3""", ) @@ -4985,7 +4984,7 @@ index = 619, label = "nC3H7 + CH3 <=> C4H10", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.68e+61,'cm^6/(mol^2*s)'), n=-13.24, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.68e+61,'cm^6/(mol^2*s)'), n=-13.24, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is nC3H7 + CH3 <=> C4H10""", ) @@ -4993,7 +4992,7 @@ index = 620, label = "C2H5 + C2H5 <=> C4H10", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.88e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.61e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.88e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.61e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1433.9,'K'), T2=(5328.8,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H5 + C2H5 <=> C4H10""", ) @@ -5001,7 +5000,7 @@ index = 621, label = "C4H10 + H <=> pC4H9 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=2.54, Ea=(6756,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + H <=> pC4H9 + H2""", ) @@ -5009,7 +5008,7 @@ index = 622, label = "C4H10 + H <=> sC4H9 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4471,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + H <=> sC4H9 + H2""", ) @@ -5017,7 +5016,7 @@ index = 623, label = "C4H10 + O <=> pC4H9 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.9e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.9e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + O <=> pC4H9 + OH""", ) @@ -5025,7 +5024,7 @@ index = 624, label = "C4H10 + O <=> sC4H9 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.6, Ea=(2580,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.6, Ea=(2580,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + O <=> sC4H9 + OH""", ) @@ -5033,7 +5032,7 @@ index = 625, label = "C4H10 + OH <=> pC4H9 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.8, Ea=(954,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.8, Ea=(954,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + OH <=> pC4H9 + H2O""", ) @@ -5041,7 +5040,7 @@ index = 626, label = "C4H10 + OH <=> sC4H9 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-596,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-596,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + OH <=> sC4H9 + H2O""", ) @@ -5049,7 +5048,7 @@ index = 627, label = "C4H10 + O2 <=> pC4H9 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50930,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + O2 <=> pC4H9 + HO2""", ) @@ -5057,7 +5056,7 @@ index = 628, label = "C4H10 + O2 <=> sC4H9 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(47590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + O2 <=> sC4H9 + HO2""", ) @@ -5065,7 +5064,7 @@ index = 629, label = "C4H10 + HO2 <=> pC4H9 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + HO2 <=> pC4H9 + H2O2""", ) @@ -5073,7 +5072,7 @@ index = 630, label = "C4H10 + HO2 <=> sC4H9 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + HO2 <=> sC4H9 + H2O2""", ) @@ -5081,7 +5080,7 @@ index = 631, label = "C4H10 + CH3 <=> pC4H9 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7153,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + CH3 <=> pC4H9 + CH4""", ) @@ -5089,7 +5088,7 @@ index = 632, label = "C4H10 + CH3 <=> sC4H9 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.46, Ea=(5480,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + CH3 <=> sC4H9 + CH4""", ) @@ -5097,7 +5096,7 @@ index = 633, label = "iC3H7 + CH3 <=> iC4H10", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.16e+61,'cm^6/(mol^2*s)'), n=-13.33, Ea=(3903.4,'cal/mol'), T0=(1,'K')), alpha=0.93106, T3=(1265.3,'K'), T1=(5469.8,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.16e+61,'cm^6/(mol^2*s)'), n=-13.33, Ea=(3903.4,'cal/mol'), T0=(1,'K')), alpha=0.93106, T3=(1265.3,'K'), T1=(5469.8,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is iC3H7 + CH3 <=> iC4H10""", ) @@ -5105,7 +5104,7 @@ index = 634, label = "iC4H10 + H <=> iC4H9 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6760,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + H <=> iC4H9 + H2""", ) @@ -5113,7 +5112,7 @@ index = 635, label = "iC4H10 + H <=> tC4H9 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(600000,'cm^3/(mol*s)'), n=2.4, Ea=(2580,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(600000,'cm^3/(mol*s)'), n=2.4, Ea=(2580,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + H <=> tC4H9 + H2""", ) @@ -5121,7 +5120,7 @@ index = 636, label = "iC4H10 + O <=> iC4H9 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.5, Ea=(3640,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + O <=> iC4H9 + OH""", ) @@ -5129,7 +5128,7 @@ index = 637, label = "iC4H10 + O <=> tC4H9 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.5, Ea=(1110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.5, Ea=(1110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + O <=> tC4H9 + OH""", ) @@ -5137,7 +5136,7 @@ index = 638, label = "iC4H10 + OH <=> iC4H9 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.3e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.3e+08,'cm^3/(mol*s)'), n=1.53, Ea=(775,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + OH <=> iC4H9 + H2O""", ) @@ -5145,7 +5144,7 @@ index = 639, label = "iC4H10 + OH <=> tC4H9 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.73e+10,'cm^3/(mol*s)'), n=0.51, Ea=(64,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.73e+10,'cm^3/(mol*s)'), n=0.51, Ea=(64,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + OH <=> tC4H9 + H2O""", ) @@ -5153,7 +5152,7 @@ index = 640, label = "iC4H10 + HO2 <=> iC4H9 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2.55, Ea=(15500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + HO2 <=> iC4H9 + H2O2""", ) @@ -5161,7 +5160,7 @@ index = 641, label = "iC4H10 + HO2 <=> tC4H9 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3600,'cm^3/(mol*s)'), n=2.55, Ea=(10500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3600,'cm^3/(mol*s)'), n=2.55, Ea=(10500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + HO2 <=> tC4H9 + H2O2""", ) @@ -5169,7 +5168,7 @@ index = 642, label = "iC4H10 + O2 <=> iC4H9 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + O2 <=> iC4H9 + HO2""", ) @@ -5177,7 +5176,7 @@ index = 643, label = "iC4H10 + O2 <=> tC4H9 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + O2 <=> tC4H9 + HO2""", ) @@ -5185,7 +5184,7 @@ index = 644, label = "iC4H10 + CH3 <=> iC4H9 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + CH3 <=> iC4H9 + CH4""", ) @@ -5193,7 +5192,7 @@ index = 645, label = "iC4H10 + CH3 <=> tC4H9 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.9,'cm^3/(mol*s)'), n=3.46, Ea=(4600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.9,'cm^3/(mol*s)'), n=3.46, Ea=(4600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + CH3 <=> tC4H9 + CH4""", ) @@ -5201,7 +5200,7 @@ index = 646, label = "C6H2 + H <=> C6H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H2 + H <=> C6H3""", ) @@ -5209,7 +5208,7 @@ index = 647, label = "C6H3 + H <=> C4H2 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H3 + H <=> C4H2 + C2H2""", ) @@ -5217,7 +5216,7 @@ index = 648, label = "C6H3 + H <=> l-C6H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12120,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H3 + H <=> l-C6H4""", ) @@ -5225,7 +5224,7 @@ index = 649, label = "C6H3 + H <=> C6H2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H3 + H <=> C6H2 + H2""", ) @@ -5233,7 +5232,7 @@ index = 650, label = "C6H3 + OH <=> C6H2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H3 + OH <=> C6H2 + H2O""", ) @@ -5241,7 +5240,7 @@ index = 651, label = "l-C6H4 + H <=> C6H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+78,'cm^3/(mol*s)'), n=-19.72, Ea=(31400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+78,'cm^3/(mol*s)'), n=-19.72, Ea=(31400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is l-C6H4 + H <=> C6H5""", ) @@ -5249,7 +5248,7 @@ index = 652, label = "l-C6H4 + H <=> o-C6H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+54,'cm^3/(mol*s)'), n=-11.7, Ea=(34500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+54,'cm^3/(mol*s)'), n=-11.7, Ea=(34500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is l-C6H4 + H <=> o-C6H4 + H""", ) @@ -5257,7 +5256,7 @@ index = 653, label = "l-C6H4 + H <=> C6H3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(9240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is l-C6H4 + H <=> C6H3 + H2""", ) @@ -5265,7 +5264,7 @@ index = 654, label = "l-C6H4 + OH <=> C6H3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(430,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is l-C6H4 + OH <=> C6H3 + H2O""", ) @@ -5273,7 +5272,7 @@ index = 655, label = "C4H2 + C2H2 <=> o-C6H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+78,'cm^3/(mol*s)'), n=-19.31, Ea=(67920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+78,'cm^3/(mol*s)'), n=-19.31, Ea=(67920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H2 + C2H2 <=> o-C6H4""", ) @@ -5281,7 +5280,7 @@ index = 656, label = "o-C6H4 + OH <=> CO + C5H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is o-C6H4 + OH <=> CO + C5H5""", ) @@ -5289,7 +5288,7 @@ index = 657, label = "C6H5 + CH3 <=> C6H5CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.38e+13,'cm^3/(mol*s)'), n=0, Ea=(46,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.38e+13,'cm^3/(mol*s)'), n=0, Ea=(46,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + CH3 <=> C6H5CH3""", ) @@ -5297,7 +5296,7 @@ index = 658, label = "C6H5CH3 + O2 <=> C6H5CH2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(42992,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(42992,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + O2 <=> C6H5CH2 + HO2""", ) @@ -5305,7 +5304,7 @@ index = 659, label = "C6H5CH3 + OH <=> C6H5CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(2770,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(2770,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + OH <=> C6H5CH2 + H2O""", ) @@ -5313,7 +5312,7 @@ index = 660, label = "C6H5CH3 + OH <=> C6H4CH3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.333e+08,'cm^3/(mol*s)'), n=1.42, Ea=(1450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.333e+08,'cm^3/(mol*s)'), n=1.42, Ea=(1450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + OH <=> C6H4CH3 + H2O""", ) @@ -5321,7 +5320,7 @@ index = 661, label = "C6H5CH3 + H <=> C6H5CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.259e+14,'cm^3/(mol*s)'), n=0, Ea=(8359,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.259e+14,'cm^3/(mol*s)'), n=0, Ea=(8359,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + H <=> C6H5CH2 + H2""", ) @@ -5329,7 +5328,7 @@ index = 662, label = "C6H5CH3 + H <=> C6H6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + H <=> C6H6 + CH3""", ) @@ -5337,7 +5336,7 @@ index = 663, label = "C6H5CH3 + O <=> OC6H4CH3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3795,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3795,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + O <=> OC6H4CH3 + H""", ) @@ -5345,7 +5344,7 @@ index = 664, label = "C6H5CH3 + CH3 <=> C6H5CH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + CH3 <=> C6H5CH2 + CH4""", ) @@ -5353,7 +5352,7 @@ index = 665, label = "C6H5CH3 + C6H5 <=> C6H5CH2 + C6H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + C6H5 <=> C6H5CH2 + C6H6""", ) @@ -5361,7 +5360,7 @@ index = 666, label = "C6H5CH3 + HO2 <=> C6H5CH2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.975e+11,'cm^3/(mol*s)'), n=0, Ea=(14069,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.975e+11,'cm^3/(mol*s)'), n=0, Ea=(14069,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + HO2 <=> C6H5CH2 + H2O2""", ) @@ -5369,7 +5368,7 @@ index = 667, label = "C6H5CH3 + HO2 <=> C6H4CH3 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(28810,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(28810,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH3 + HO2 <=> C6H4CH3 + H2O2""", ) @@ -5377,7 +5376,7 @@ index = 668, label = "C6H5CH2 + H <=> C6H5CH3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+103,'cm^6/(mol^2*s)'), n=-24.63, Ea=(14590,'cal/mol'), T0=(1,'K')), alpha=0.431, T3=(383,'K'), T1=(152,'K'), T2=(4730,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+103,'cm^6/(mol^2*s)'), n=-24.63, Ea=(14590,'cal/mol'), T0=(1,'K')), alpha=0.431, T3=(383,'K'), T1=(152,'K'), T2=(4730,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5CH3""", ) @@ -5385,7 +5384,7 @@ index = 669, label = "C6H5CH2 + H <=> C6H5 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+66,'cm^3/(mol*s)'), n=-13.94, Ea=(64580,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+66,'cm^3/(mol*s)'), n=-13.94, Ea=(64580,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2 + H <=> C6H5 + CH3""", ) @@ -5393,7 +5392,7 @@ index = 670, label = "C6H5CH2 + O <=> C6H5CHO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2 + O <=> C6H5CHO + H""", ) @@ -5401,7 +5400,7 @@ index = 671, label = "C6H5CH2 + OH <=> C6H5CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2 + OH <=> C6H5CH2OH""", ) @@ -5409,7 +5408,7 @@ index = 672, label = "C6H5CH2 + HO2 <=> C6H5CHO + H + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2 + HO2 <=> C6H5CHO + H + OH""", ) @@ -5417,7 +5416,7 @@ index = 673, label = "C6H5CH2 + C6H5OH <=> C6H5CH3 + C6H5O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2 + C6H5OH <=> C6H5CH3 + C6H5O""", ) @@ -5425,7 +5424,7 @@ index = 674, label = "C6H5CH2 + HOC6H4CH3 <=> C6H5CH3 + OC6H4CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2 + HOC6H4CH3 <=> C6H5CH3 + OC6H4CH3""", ) @@ -5433,7 +5432,7 @@ index = 675, label = "C6H5CH2OH + OH <=> C6H5CHO + H2O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2OH + OH <=> C6H5CHO + H2O + H""", ) @@ -5441,7 +5440,7 @@ index = 676, label = "C6H5CH2OH + H <=> C6H5CHO + H2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(8235,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(8235,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H5CHO + H2 + H""", ) @@ -5449,7 +5448,7 @@ index = 677, label = "C6H5CH2OH + H <=> C6H6 + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2OH + H <=> C6H6 + CH2OH""", ) @@ -5457,7 +5456,7 @@ index = 678, label = "C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CH2OH + C6H5 <=> C6H5CHO + C6H6 + H""", ) @@ -5465,7 +5464,7 @@ index = 679, label = "C6H5 + HCO <=> C6H5CHO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + HCO <=> C6H5CHO""", ) @@ -5473,7 +5472,7 @@ index = 680, label = "C6H5CHO <=> C6H5CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+15,'s^-1'), n=0, Ea=(86900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.98e+15,'s^-1'), n=0, Ea=(86900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO <=> C6H5CO + H""", ) @@ -5481,7 +5480,7 @@ index = 681, label = "C6H5CHO + O2 <=> C6H5CO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(38950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(38950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + O2 <=> C6H5CO + HO2""", ) @@ -5489,7 +5488,7 @@ index = 682, label = "C6H5CHO + OH <=> C6H5CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1110,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + OH <=> C6H5CO + H2O""", ) @@ -5497,7 +5496,7 @@ index = 683, label = "C6H5CHO + H <=> C6H5CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + H <=> C6H5CO + H2""", ) @@ -5505,7 +5504,7 @@ index = 684, label = "C6H5CHO + H <=> C6H6 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + H <=> C6H6 + HCO""", ) @@ -5513,7 +5512,7 @@ index = 685, label = "C6H5CHO + O <=> C6H5CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + O <=> C6H5CO + OH""", ) @@ -5521,7 +5520,7 @@ index = 686, label = "C6H5CHO + C6H5CH2 <=> C6H5CO + C6H5CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + C6H5CH2 <=> C6H5CO + C6H5CH3""", ) @@ -5529,7 +5528,7 @@ index = 687, label = "C6H5CHO + CH3 <=> C6H5CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + CH3 <=> C6H5CO + CH4""", ) @@ -5537,7 +5536,7 @@ index = 688, label = "C6H5CHO + C6H5 <=> C6H5CO + C6H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CHO + C6H5 <=> C6H5CO + C6H6""", ) @@ -5545,7 +5544,7 @@ index = 689, label = "C6H5CO + H2O2 <=> C6H5CHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8226,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CO + H2O2 <=> C6H5CHO + HO2""", ) @@ -5553,7 +5552,7 @@ index = 690, label = "OC6H4CH3 + H <=> HOC6H4CH3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+93,'cm^6/(mol^2*s)'), n=-21.84, Ea=(13880,'cal/mol'), T0=(1,'K')), alpha=0.043, T3=(304.2,'K'), T1=(60000,'K'), T2=(5896.4,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+93,'cm^6/(mol^2*s)'), n=-21.84, Ea=(13880,'cal/mol'), T0=(1,'K')), alpha=0.043, T3=(304.2,'K'), T1=(60000,'K'), T2=(5896.4,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> HOC6H4CH3""", ) @@ -5561,7 +5560,7 @@ index = 691, label = "OC6H4CH3 + H <=> C6H5O + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4163,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OC6H4CH3 + H <=> C6H5O + CH3""", ) @@ -5569,7 +5568,7 @@ index = 692, label = "OC6H4CH3 + O <=> C6H4O2 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OC6H4CH3 + O <=> C6H4O2 + CH3""", ) @@ -5577,7 +5576,7 @@ index = 693, label = "HOC6H4CH3 + OH <=> OC6H4CH3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOC6H4CH3 + OH <=> OC6H4CH3 + H2O""", ) @@ -5585,7 +5584,7 @@ index = 694, label = "HOC6H4CH3 + H <=> OC6H4CH3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> OC6H4CH3 + H2""", ) @@ -5593,7 +5592,7 @@ index = 695, label = "HOC6H4CH3 + H <=> C6H5CH3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.21e+13,'cm^3/(mol*s)'), n=0, Ea=(7910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.21e+13,'cm^3/(mol*s)'), n=0, Ea=(7910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5CH3 + OH""", ) @@ -5601,7 +5600,7 @@ index = 696, label = "HOC6H4CH3 + H <=> C6H5OH + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5148,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOC6H4CH3 + H <=> C6H5OH + CH3""", ) @@ -5609,7 +5608,7 @@ index = 697, label = "C6H5CO <=> C6H5 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.27e+14,'s^-1'), n=0, Ea=(29013,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.27e+14,'s^-1'), n=0, Ea=(29013,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5CO <=> C6H5 + CO""", ) @@ -5617,7 +5616,7 @@ index = 698, label = "C6H5 + H <=> C6H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(584.9,'K'), T2=(6113,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(584.9,'K'), T2=(6113,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C6H5 + H <=> C6H6""", ) @@ -5625,7 +5624,7 @@ index = 699, label = "C6H6 + OH <=> C6H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(398500,'cm^3/(mol*s)'), n=2.286, Ea=(1058,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(398500,'cm^3/(mol*s)'), n=2.286, Ea=(1058,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H6 + OH <=> C6H5 + H2O""", ) @@ -5633,7 +5632,7 @@ index = 700, label = "C6H6 + OH <=> C6H5OH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H6 + OH <=> C6H5OH + H""", ) @@ -5641,7 +5640,7 @@ index = 701, label = "C6H6 + O <=> C6H5O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H6 + O <=> C6H5O + H""", ) @@ -5649,7 +5648,7 @@ index = 702, label = "C6H6 + O <=> C5H5 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4530,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H6 + O <=> C5H5 + HCO""", ) @@ -5657,7 +5656,7 @@ index = 703, label = "C6H5 + H2 <=> C6H6 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(57070,'cm^3/(mol*s)'), n=2.43, Ea=(6273,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(57070,'cm^3/(mol*s)'), n=2.43, Ea=(6273,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + H2 <=> C6H6 + H""", ) @@ -5665,7 +5664,7 @@ index = 704, label = "C6H5 <=> o-C6H4 + H", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+12,'s^-1'), n=0.616, Ea=(77313,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+84,'cm^3/(mol*s)'), n=-18.866, Ea=(90064,'cal/mol'), T0=(1,'K')), alpha=0.902, T3=(696,'K'), T1=(358,'K'), T2=(3856,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(4.3e+12,'s^-1'), n=0.616, Ea=(77313,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+84,'cm^3/(mol*s)'), n=-18.866, Ea=(90064,'cal/mol'), T0=(1,'K')), alpha=0.902, T3=(696,'K'), T1=(358,'K'), T2=(3856,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C6H5 <=> o-C6H4 + H""", ) @@ -5673,7 +5672,7 @@ index = 705, label = "C6H5 + H <=> o-C6H4 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=1.1, Ea=(24500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=1.1, Ea=(24500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + H <=> o-C6H4 + H2""", ) @@ -5681,7 +5680,7 @@ index = 706, label = "C6H5 + O2 <=> C6H5O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6120,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6120,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H5O + O""", ) @@ -5689,7 +5688,7 @@ index = 707, label = "C6H5 + O2 <=> C6H4O2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8980,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8980,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + O2 <=> C6H4O2 + H""", ) @@ -5697,7 +5696,7 @@ index = 708, label = "C6H5 + O <=> C5H5 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + O <=> C5H5 + CO""", ) @@ -5705,7 +5704,7 @@ index = 709, label = "C6H5 + OH <=> C6H5O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + OH <=> C6H5O + H""", ) @@ -5713,7 +5712,7 @@ index = 710, label = "C6H5 + HO2 <=> C6H5O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + HO2 <=> C6H5O + OH""", ) @@ -5721,7 +5720,7 @@ index = 711, label = "C6H5 + HO2 <=> C6H6 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + HO2 <=> C6H6 + O2""", ) @@ -5729,7 +5728,7 @@ index = 712, label = "C6H5 + CH4 <=> C6H6 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00389,'cm^3/(mol*s)'), n=4.57, Ea=(5256,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00389,'cm^3/(mol*s)'), n=4.57, Ea=(5256,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + CH4 <=> C6H6 + CH3""", ) @@ -5737,7 +5736,7 @@ index = 713, label = "C6H5 + C2H6 <=> C6H6 + C2H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0, Ea=(4443,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0, Ea=(4443,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + C2H6 <=> C6H6 + C2H5""", ) @@ -5745,7 +5744,7 @@ index = 714, label = "C6H5 + CH2O <=> C6H6 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(85500,'cm^3/(mol*s)'), n=2.19, Ea=(38,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(85500,'cm^3/(mol*s)'), n=2.19, Ea=(38,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5 + CH2O <=> C6H6 + HCO""", ) @@ -5753,7 +5752,7 @@ index = 715, label = "C6H4O2 <=> C5H4O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(59000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(59000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H4O2 <=> C5H4O + CO""", ) @@ -5761,6587 +5760,6577 @@ index = 716, label = "C6H4O2 + H <=> CO + C5H5O(1,3)", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H4O2 + H <=> CO + C5H5O(1,3)""", ) -# entry( -# index = 717, -# label = "C6H4O2 + O <=> CO + CO + C2H2 + CH2CO", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is C6H4O2 + O <=> CO + CO + C2H2 + CH2CO""", -# ) - entry( - index = 718, + index = 717, label = "C6H5O + H <=> C5H5 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H5 + HCO""", ) entry( - index = 719, + index = 718, label = "C6H5O + H <=> C5H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5O + H <=> C5H6 + CO""", ) entry( - index = 720, + index = 719, label = "C6H5O <=> CO + C5H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.76e+54,'s^-1'), n=-12.06, Ea=(72800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.76e+54,'s^-1'), n=-12.06, Ea=(72800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5O <=> CO + C5H5""", ) entry( - index = 721, + index = 720, label = "C6H5O + O <=> C6H4O2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=0.47, Ea=(795,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=0.47, Ea=(795,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5O + O <=> C6H4O2 + H""", ) entry( - index = 722, + index = 721, label = "C6H5OH <=> C5H6 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(60808,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(60808,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5OH <=> C5H6 + CO""", ) entry( - index = 723, + index = 722, label = "C6H5OH + OH <=> C6H5O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.95e+06,'cm^3/(mol*s)'), n=2, Ea=(-1312,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.95e+06,'cm^3/(mol*s)'), n=2, Ea=(-1312,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5OH + OH <=> C6H5O + H2O""", ) entry( - index = 724, + index = 723, label = "C6H5OH + H <=> C6H5O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12398,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12398,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5OH + H <=> C6H5O + H2""", ) entry( - index = 725, + index = 724, label = "C6H5OH + O <=> C6H5O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.81e+13,'cm^3/(mol*s)'), n=0, Ea=(7352,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.81e+13,'cm^3/(mol*s)'), n=0, Ea=(7352,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5OH + O <=> C6H5O + OH""", ) entry( - index = 726, + index = 725, label = "C6H5OH + C2H3 <=> C6H5O + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5OH + C2H3 <=> C6H5O + C2H4""", ) entry( - index = 727, + index = 726, label = "C6H5OH + nC4H5 <=> C6H5O + C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5OH + nC4H5 <=> C6H5O + C4H6""", ) entry( - index = 728, + index = 727, label = "C6H5OH + C6H5 <=> C6H5O + C6H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.91e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.91e+12,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C6H5OH + C6H5 <=> C6H5O + C6H6""", ) entry( - index = 729, + index = 728, label = "C5H6 + H <=> C2H2 + aC3H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.74e+36,'cm^3/(mol*s)'), n=-6.18, Ea=(32890,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.74e+36,'cm^3/(mol*s)'), n=-6.18, Ea=(32890,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + H <=> C2H2 + aC3H5""", ) entry( - index = 730, + index = 729, label = "C5H6 + H <=> lC5H7", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.27e+126,'cm^3/(mol*s)'), n=-32.3, Ea=(82348,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.27e+126,'cm^3/(mol*s)'), n=-32.3, Ea=(82348,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + H <=> lC5H7""", ) entry( - index = 731, + index = 730, label = "C5H6 + H <=> C5H5 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.03e+08,'cm^3/(mol*s)'), n=1.71, Ea=(5590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.03e+08,'cm^3/(mol*s)'), n=1.71, Ea=(5590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + H <=> C5H5 + H2""", ) entry( - index = 732, + index = 731, label = "C5H6 + O <=> C5H5 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(47700,'cm^3/(mol*s)'), n=2.71, Ea=(1106,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(47700,'cm^3/(mol*s)'), n=2.71, Ea=(1106,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + O <=> C5H5 + OH""", ) entry( - index = 733, + index = 732, label = "C5H6 + O <=> C5H5O(1,3) + H", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8.91e+12,'cm^3/(mol*s)'), n=-0.15, Ea=(590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=-0.06, Ea=(200,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(8.91e+12,'cm^3/(mol*s)'), n=-0.15, Ea=(590,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=-0.06, Ea=(200,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + O <=> C5H5O(1,3) + H""", ) entry( - index = 734, + index = 733, label = "C5H6 + O <=> nC4H5 + CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.7e+51,'cm^3/(mol*s)'), n=-11.09, Ea=(33240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.7e+51,'cm^3/(mol*s)'), n=-11.09, Ea=(33240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + O <=> nC4H5 + CO + H""", ) entry( - index = 735, + index = 734, label = "C5H6 + OH <=> C5H5 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + OH <=> C5H5 + H2O""", ) entry( - index = 736, + index = 735, label = "C5H6 + HO2 <=> C5H5 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(11000,'cm^3/(mol*s)'), n=2.6, Ea=(12900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(11000,'cm^3/(mol*s)'), n=2.6, Ea=(12900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + HO2 <=> C5H5 + H2O2""", ) entry( - index = 737, + index = 736, label = "C5H6 + O2 <=> C5H5 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + O2 <=> C5H5 + HO2""", ) entry( - index = 738, + index = 737, label = "C5H6 + HCO <=> C5H5 + CH2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+08,'cm^3/(mol*s)'), n=1.9, Ea=(16000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.08e+08,'cm^3/(mol*s)'), n=1.9, Ea=(16000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + HCO <=> C5H5 + CH2O""", ) entry( - index = 739, + index = 738, label = "C5H6 + CH3 <=> C5H5 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.18,'cm^3/(mol*s)'), n=4, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.18,'cm^3/(mol*s)'), n=4, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H6 + CH3 <=> C5H5 + CH4""", ) entry( - index = 740, + index = 739, label = "C5H5 + H <=> C5H6", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+80,'cm^6/(mol^2*s)'), n=-18.28, Ea=(12994,'cal/mol'), T0=(1,'K')), alpha=0.068, T3=(400.7,'K'), T1=(4135.8,'K'), T2=(5501.9,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+80,'cm^6/(mol^2*s)'), n=-18.28, Ea=(12994,'cal/mol'), T0=(1,'K')), alpha=0.068, T3=(400.7,'K'), T1=(4135.8,'K'), T2=(5501.9,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C5H5 + H <=> C5H6""", ) entry( - index = 741, + index = 740, label = "C5H5 + O2 <=> C5H5O(2,4) + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.78e+15,'cm^3/(mol*s)'), n=-0.73, Ea=(48740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.78e+15,'cm^3/(mol*s)'), n=-0.73, Ea=(48740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H5O(2,4) + O""", ) entry( - index = 742, + index = 741, label = "C5H5 + O <=> C5H5O(2,4)", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e-12,'cm^3/(mol*s)'), n=5.87, Ea=(-17310,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e-12,'cm^3/(mol*s)'), n=5.87, Ea=(-17310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + O <=> C5H5O(2,4)""", ) entry( - index = 743, + index = 742, label = "C5H5 + O <=> C5H4O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.81e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(20,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.81e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(20,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + O <=> C5H4O + H""", ) entry( - index = 744, + index = 743, label = "C5H5 + O <=> nC4H5 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=-0.17, Ea=(440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=-0.17, Ea=(440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + O <=> nC4H5 + CO""", ) entry( - index = 745, + index = 744, label = "C5H5 + OH <=> C5H4OH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.51e+57,'cm^3/(mol*s)'), n=-12.18, Ea=(48350,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.51e+57,'cm^3/(mol*s)'), n=-12.18, Ea=(48350,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H4OH + H""", ) entry( - index = 746, + index = 745, label = "C5H5 + OH <=> C5H5O(2,4) + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36e+51,'cm^3/(mol*s)'), n=-10.46, Ea=(57100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.36e+51,'cm^3/(mol*s)'), n=-10.46, Ea=(57100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5O(2,4) + H""", ) entry( - index = 747, + index = 746, label = "C5H5 + HO2 <=> C5H5O(2,4) + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.27e+29,'cm^3/(mol*s)'), n=-4.69, Ea=(11650,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.27e+29,'cm^3/(mol*s)'), n=-4.69, Ea=(11650,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + HO2 <=> C5H5O(2,4) + OH""", ) entry( - index = 748, + index = 747, label = "C5H5 + OH <=> C5H5OH", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.49e+14,'cm^3/(mol*s)'), n=-0.85, Ea=(-2730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+43,'cm^3/(mol*s)'), n=-8.76, Ea=(18730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+59,'cm^3/(mol*s)'), n=-13.08, Ea=(33450,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.49e+14,'cm^3/(mol*s)'), n=-0.85, Ea=(-2730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+43,'cm^3/(mol*s)'), n=-8.76, Ea=(18730,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+59,'cm^3/(mol*s)'), n=-13.08, Ea=(33450,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + OH <=> C5H5OH""", ) entry( - index = 749, + index = 748, label = "C5H5 + O2 <=> C5H4O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0.08, Ea=(18000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0.08, Ea=(18000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5 + O2 <=> C5H4O + OH""", ) entry( - index = 750, + index = 749, label = "C5H5OH + H <=> C5H5O(2,4) + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(15400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(15400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5OH + H <=> C5H5O(2,4) + H2""", ) entry( - index = 751, + index = 750, label = "C5H5OH + H <=> C5H4OH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(1492,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(1492,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5OH + H <=> C5H4OH + H2""", ) entry( - index = 752, + index = 751, label = "C5H5OH + OH <=> C5H5O(2,4) + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5OH + OH <=> C5H5O(2,4) + H2O""", ) entry( - index = 753, + index = 752, label = "C5H5OH + OH <=> C5H4OH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5OH + OH <=> C5H4OH + H2O""", ) entry( - index = 754, + index = 753, label = "C5H5O(2,4) + H <=> C5H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5O(2,4) + H <=> C5H5OH""", ) entry( - index = 755, + index = 754, label = "C5H5O(2,4) <=> C5H4O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5O(2,4) <=> C5H4O + H""", ) entry( - index = 756, + index = 755, label = "C5H5O(2,4) + O2 <=> C5H4O + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5O(2,4) + O2 <=> C5H4O + HO2""", ) entry( - index = 757, + index = 756, label = "C5H4O + H <=> C5H5O(1,3)", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H4O + H <=> C5H5O(1,3)""", ) entry( - index = 758, + index = 757, label = "C5H5O(1,3) <=> c-C4H5 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(36000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(36000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5O(1,3) <=> c-C4H5 + CO""", ) entry( - index = 759, + index = 758, label = "C5H5O(1,3) + O2 <=> C5H4O + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H5O(1,3) + O2 <=> C5H4O + HO2""", ) entry( - index = 760, + index = 759, label = "C5H4OH <=> C5H4O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1e+13,'s^-1'), n=0, Ea=(48000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1e+13,'s^-1'), n=0, Ea=(48000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H4OH <=> C5H4O + H""", ) entry( - index = 761, + index = 760, label = "C5H4O <=> C2H2 + C2H2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+41,'s^-1'), n=-7.87, Ea=(98700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.2e+41,'s^-1'), n=-7.87, Ea=(98700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H4O <=> C2H2 + C2H2 + CO""", ) entry( - index = 762, + index = 761, label = "C5H4O + H <=> CO + c-C4H5", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H4O + H <=> CO + c-C4H5""", ) entry( - index = 763, + index = 762, label = "C5H4O + O <=> CO + HCO + C3H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-858,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-858,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C5H4O + O <=> CO + HCO + C3H3""", ) entry( - index = 764, + index = 763, label = "c-C4H5 + H <=> C4H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C4H6""", ) entry( - index = 765, + index = 764, label = "c-C4H5 + H <=> C2H4 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is c-C4H5 + H <=> C2H4 + C2H2""", ) entry( - index = 766, + index = 765, label = "c-C4H5 + O <=> CH2CHO + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is c-C4H5 + O <=> CH2CHO + C2H2""", ) entry( - index = 767, + index = 766, label = "c-C4H5 + O2 <=> CH2CHO + CH2CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(19000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is c-C4H5 + O2 <=> CH2CHO + CH2CO""", ) entry( - index = 768, + index = 767, label = "c-C4H5 <=> C4H4 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'s^-1'), n=0, Ea=(52000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'s^-1'), n=0, Ea=(52000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is c-C4H5 <=> C4H4 + H""", ) entry( - index = 769, + index = 768, label = "c-C4H5 <=> C2H3 + C2H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is c-C4H5 <=> C2H3 + C2H2""", ) entry( - index = 770, + index = 769, label = "aC3H5 + C2H3 <=> lC5H7 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is aC3H5 + C2H3 <=> lC5H7 + H""", ) entry( - index = 771, + index = 770, label = "lC5H7 + O <=> C2H3CHO + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is lC5H7 + O <=> C2H3CHO + C2H3""", ) entry( - index = 772, + index = 771, label = "lC5H7 + OH <=> C2H3CHO + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is lC5H7 + OH <=> C2H3CHO + C2H4""", ) entry( - index = 773, + index = 772, label = "C2H5OH <=> CH3 + CH2OH", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(82000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(82000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=0, Ea=(58000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H5OH <=> CH3 + CH2OH""", ) entry( - index = 774, + index = 773, label = "C2H5OH <=> C2H4 + H2O", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(8e+13,'s^-1'), n=0, Ea=(65000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(54000,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is C2H5OH <=> C2H4 + H2O""", ) entry( - index = 775, + index = 774, label = "C2H5OH + OH <=> C2H4OH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0.39, Ea=(716.5,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0.39, Ea=(716.5,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + OH <=> C2H4OH + H2O""", ) entry( - index = 776, + index = 775, label = "C2H5OH + OH <=> CH3CHOH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.09e+10,'cm^3/(mol*s)'), n=0.49, Ea=(-379.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.09e+10,'cm^3/(mol*s)'), n=0.49, Ea=(-379.8,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + OH <=> CH3CHOH + H2O""", ) entry( - index = 777, + index = 776, label = "C2H5OH + OH <=> CH3CH2O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.05e+10,'cm^3/(mol*s)'), n=0.79, Ea=(716.9,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.05e+10,'cm^3/(mol*s)'), n=0.79, Ea=(716.9,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + OH <=> CH3CH2O + H2O""", ) entry( - index = 778, + index = 777, label = "C2H5OH + H <=> C2H4OH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(5098,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(5098,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + H <=> C2H4OH + H2""", ) entry( - index = 779, + index = 778, label = "C2H5OH + H <=> CH3CHOH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.58e+07,'cm^3/(mol*s)'), n=1.65, Ea=(2827,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.58e+07,'cm^3/(mol*s)'), n=1.65, Ea=(2827,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + H <=> CH3CHOH + H2""", ) entry( - index = 780, + index = 779, label = "C2H5OH + H <=> CH3CH2O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(3038,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(3038,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + H <=> CH3CH2O + H2""", ) entry( - index = 781, + index = 780, label = "C2H5OH + O <=> C2H4OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.41e+07,'cm^3/(mol*s)'), n=1.7, Ea=(5459,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.41e+07,'cm^3/(mol*s)'), n=1.7, Ea=(5459,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + O <=> C2H4OH + OH""", ) entry( - index = 782, + index = 781, label = "C2H5OH + O <=> CH3CHOH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=1.85, Ea=(1824,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=1.85, Ea=(1824,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + O <=> CH3CHOH + OH""", ) entry( - index = 783, + index = 782, label = "C2H5OH + O <=> CH3CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=2, Ea=(4448,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=2, Ea=(4448,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + O <=> CH3CH2O + OH""", ) entry( - index = 784, + index = 783, label = "C2H5OH + CH3 <=> C2H4OH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(219,'cm^3/(mol*s)'), n=3.18, Ea=(9622,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(219,'cm^3/(mol*s)'), n=3.18, Ea=(9622,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> C2H4OH + CH4""", ) entry( - index = 785, + index = 784, label = "C2H5OH + CH3 <=> CH3CHOH + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(728,'cm^3/(mol*s)'), n=2.99, Ea=(7948,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(728,'cm^3/(mol*s)'), n=2.99, Ea=(7948,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> CH3CHOH + CH4""", ) entry( - index = 786, + index = 785, label = "C2H5OH + CH3 <=> CH3CH2O + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(145,'cm^3/(mol*s)'), n=2.99, Ea=(7649,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(145,'cm^3/(mol*s)'), n=2.99, Ea=(7649,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CH3 <=> CH3CH2O + CH4""", ) entry( - index = 787, + index = 786, label = "C2H5OH + HO2 <=> CH3CHOH + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> CH3CHOH + H2O2""", ) entry( - index = 788, + index = 787, label = "C2H5OH + HO2 <=> C2H4OH + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(24300,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(24300,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> C2H4OH + H2O2""", ) entry( - index = 789, + index = 788, label = "C2H5OH + HO2 <=> CH3CH2O + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + HO2 <=> CH3CH2O + H2O2""", ) entry( - index = 790, + index = 789, label = "CH3CH2O <=> CH3CHO + H", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+34,'cm^3/(mol*s)'), n=-5.89, Ea=(25274,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+34,'cm^3/(mol*s)'), n=-5.89, Ea=(25274,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3CHO + H""", ) entry( - index = 791, + index = 790, label = "CH3CH2O <=> CH3 + CH2O", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.35e+37,'cm^3/(mol*s)'), n=-6.96, Ea=(23800,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(5.35e+37,'cm^3/(mol*s)'), n=-6.96, Ea=(23800,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CH2O <=> CH3 + CH2O""", ) entry( - index = 792, + index = 791, label = "CH3CH2O + O2 <=> CH3CHO + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CH2O + O2 <=> CH3CHO + HO2""", ) entry( - index = 793, + index = 792, label = "CH3CH2O + CO <=> C2H5 + CO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(468,'cm^3/(mol*s)'), n=3.16, Ea=(5380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(468,'cm^3/(mol*s)'), n=3.16, Ea=(5380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CH2O + CO <=> C2H5 + CO2""", ) entry( - index = 794, + index = 793, label = "CH3CH2O + H <=> CH3 + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CH2O + H <=> CH3 + CH2OH""", ) entry( - index = 795, + index = 794, label = "CH3CH2O + H <=> C2H4 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CH2O + H <=> C2H4 + H2O""", ) entry( - index = 796, + index = 795, label = "CH3CH2O + OH <=> CH3CHO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CH2O + OH <=> CH3CHO + H2O""", ) entry( - index = 797, + index = 796, label = "CH3CHOH + O2 <=> CH3CHO + HO2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.43e+14,'cm^3/(mol*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(5017,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.43e+14,'cm^3/(mol*s)'), n=-1.2, Ea=(0,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOH + O2 <=> CH3CHO + HO2""", ) entry( - index = 798, + index = 797, label = "CH3CHOH + O <=> CH3CHO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOH + O <=> CH3CHO + OH""", ) entry( - index = 799, + index = 798, label = "CH3CHOH + H <=> C2H4 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOH + H <=> C2H4 + H2O""", ) entry( - index = 800, + index = 799, label = "CH3CHOH + H <=> CH3 + CH2OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOH + H <=> CH3 + CH2OH""", ) entry( - index = 801, + index = 800, label = "CH3CHOH + HO2 <=> CH3CHO + OH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOH + HO2 <=> CH3CHO + OH + OH""", ) entry( - index = 802, + index = 801, label = "CH3CHOH + OH <=> CH3CHO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOH + OH <=> CH3CHO + H2O""", ) entry( - index = 803, + index = 802, label = "CH3CHOH <=> CH3CHO + H", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CHOH <=> CH3CHO + H""", ) entry( - index = 804, + index = 803, label = "C2H4OH + O2 <=> HOC2H4O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4OH + O2 <=> HOC2H4O2""", ) entry( - index = 805, + index = 804, label = "HOC2H4O2 <=> CH2O + CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'s^-1'), n=0, Ea=(24500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'s^-1'), n=0, Ea=(24500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HOC2H4O2 <=> CH2O + CH2O + OH""", ) entry( - index = 806, + index = 805, label = "C2H4 + OH <=> C2H4OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(-2385,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(-2385,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + OH <=> C2H4OH""", ) entry( - index = 807, + index = 806, label = "C2H5 + HO2 <=> CH3CH2O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5 + HO2 <=> CH3CH2O + OH""", ) entry( - index = 808, + index = 807, label = "CF3-CHF <=> CHF:CF2 + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF <=> CHF:CF2 + F""", ) entry( - index = 809, + index = 808, label = "CH2F + H <=> CH2* + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + H <=> CH2* + HF""", ) entry( - index = 810, + index = 809, label = "CH2F + H <=> CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + H <=> CHF + H2""", ) entry( - index = 811, + index = 810, label = "CHF3 + H <=> CF3 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.83e+06,'cm^3/(mol*s)'), n=2.06, Ea=(12300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + H <=> CF3 + H2""", ) entry( - index = 812, + index = 811, label = "CHF3 + H <=> CH2F2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.32e+08,'cm^3/(mol*s)'), n=1.6, Ea=(62990,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + H <=> CH2F2 + F""", ) entry( - index = 813, + index = 812, label = "CHF + H <=> CH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H <=> CH + HF""", ) entry( - index = 814, + index = 813, label = "CHF + H <=> CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.3e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H <=> CF + H2""", ) entry( - index = 815, + index = 814, label = "CH + HF <=> CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH + HF <=> CF + H2""", ) entry( - index = 816, + index = 815, label = "CO + F <=> CF:O", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 18.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 18.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CO + F <=> CF:O""", ) entry( - index = 817, + index = 816, label = "CF:O + H <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + H <=> CO + HF""", ) entry( - index = 818, + index = 817, label = "CH2F + O <=> CHF:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + O <=> CHF:O + H""", ) entry( - index = 819, + index = 818, label = "CHF2 + O <=> CF2:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + O <=> CF2:O + H""", ) entry( - index = 820, + index = 819, label = "CF3 + O <=> CF2:O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + O <=> CF2:O + F""", ) entry( - index = 821, + index = 820, label = "CH2F + OH <=> CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + OH <=> CH2O + HF""", ) entry( - index = 822, + index = 821, label = "CHF2 + OH <=> CHF:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + OH <=> CHF:O + HF""", ) entry( - index = 823, + index = 822, label = "CF3 + OH <=> CF2:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.46e+13,'cm^3/(mol*s)'), n=-0.06, Ea=(-266,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + OH <=> CF2:O + HF""", ) entry( - index = 824, + index = 823, label = "CH2F + CF2 <=> CHF:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CHF:CF2 + H""", ) entry( - index = 825, + index = 824, label = "CF:O + CHF2 <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(20000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CHF2 <=> CF2CO + HF""", ) entry( - index = 826, + index = 825, label = "CF2CO + H <=> CHF2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CO + H <=> CHF2 + CO""", ) entry( - index = 827, + index = 826, label = "HF <=> H + F", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.12e+13,'cm^3/(mol*s)'), n=0, Ea=(99320,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.12e+13,'cm^3/(mol*s)'), n=0, Ea=(99320,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HF <=> H + F""", ) entry( - index = 828, + index = 827, label = "H2 + F <=> H + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+12,'cm^3/(mol*s)'), n=0.5, Ea=(650,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + F <=> H + HF""", ) entry( - index = 829, + index = 828, label = "OH + F <=> O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + F <=> O + HF""", ) entry( - index = 830, + index = 829, label = "HO2 + F <=> O2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HO2 + F <=> O2 + HF""", ) entry( - index = 831, + index = 830, label = "H2O + F <=> OH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+09,'cm^3/(mol*s)'), n=1.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O + F <=> OH + HF""", ) entry( - index = 832, + index = 831, label = "H2O2 + F <=> HO2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2O2 + F <=> HO2 + HF""", ) entry( - index = 833, + index = 832, label = "CH3F <=> CH2* + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F <=> CH2* + HF""", ) entry( - index = 834, + index = 833, label = "CHF + H2 <=> CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.25e+17,'cm^3/(mol*s)'), n=-2.85, Ea=(13000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.25e+17,'cm^3/(mol*s)'), n=-2.85, Ea=(13000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H2 <=> CH3F""", ) entry( - index = 835, + index = 834, label = "CH2F + H <=> CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.03e+21,'cm^3/(mol*s)'), n=-3.38, Ea=(3460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + H <=> CH3F""", ) entry( - index = 836, + index = 835, label = "CHF + HF <=> CH2F2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + HF <=> CH2F2""", ) entry( - index = 837, + index = 836, label = "CF2 + H2 <=> CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=-0.71, Ea=(40900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=-0.71, Ea=(40900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + H2 <=> CH2F2""", ) entry( - index = 838, + index = 837, label = "CHF2 + H <=> CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=-0.32, Ea=(7690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + H <=> CH2F2""", ) entry( - index = 839, + index = 838, label = "CHF3 <=> CF2 + HF", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.41e+30,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.41e+30,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 <=> CF2 + HF""", ) entry( - index = 840, + index = 839, label = "CF4 <=> CF3 + F", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 <=> CF3 + F""", ) entry( - index = 841, + index = 840, label = "CH2* + HF <=> CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.27, Ea=(8330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + HF <=> CHF + H2""", ) entry( - index = 842, + index = 841, label = "CH3 + F <=> CH2* + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.62e+16,'cm^3/(mol*s)'), n=-0.88, Ea=(-981,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + F <=> CH2* + HF""", ) entry( - index = 843, + index = 842, label = "CH3 + F <=> CH2F + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.36e+12,'cm^3/(mol*s)'), n=-0.39, Ea=(-265,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + F <=> CH2F + H""", ) entry( - index = 844, + index = 843, label = "CHF + HF <=> CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.77e+06,'cm^3/(mol*s)'), n=1.35, Ea=(17900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.77e+06,'cm^3/(mol*s)'), n=1.35, Ea=(17900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + HF <=> CF2 + H2""", ) entry( - index = 845, + index = 844, label = "CHF2 + H <=> CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.49e+14,'cm^3/(mol*s)'), n=-0.11, Ea=(101,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + H <=> CHF + HF""", ) entry( - index = 846, + index = 845, label = "CHF2 + H <=> CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.42, Ea=(-420,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + H <=> CF2 + H2""", ) entry( - index = 847, + index = 846, label = "CH2F + F <=> CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + F <=> CHF + HF""", ) entry( - index = 848, + index = 847, label = "CF3 + H <=> CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + H <=> CF2 + HF""", ) entry( - index = 849, + index = 848, label = "CHF2 + F <=> CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + F <=> CF2 + HF""", ) entry( - index = 850, + index = 849, label = "CH3F + H <=> CH2F + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3, Ea=(5300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3, Ea=(5300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + H <=> CH2F + H2""", ) entry( - index = 851, + index = 850, label = "CH2F2 + H <=> CHF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1650,'cm^3/(mol*s)'), n=3, Ea=(5600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1650,'cm^3/(mol*s)'), n=3, Ea=(5600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + H <=> CHF2 + H2""", ) entry( - index = 852, + index = 851, label = "CH3F + H <=> CH3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.75e+14,'cm^3/(mol*s)'), n=0, Ea=(31400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.75e+14,'cm^3/(mol*s)'), n=0, Ea=(31400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + H <=> CH3 + HF""", ) entry( - index = 853, + index = 852, label = "CH2F2 + H <=> CH2F + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+13,'cm^3/(mol*s)'), n=0, Ea=(34100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+13,'cm^3/(mol*s)'), n=0, Ea=(34100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + H <=> CH2F + HF""", ) entry( - index = 854, + index = 853, label = "CHF3 + H <=> CHF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.11e+08,'cm^3/(mol*s)'), n=1.77, Ea=(39800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + H <=> CHF2 + HF""", ) entry( - index = 855, + index = 854, label = "CF4 + H <=> CF3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.07e+09,'cm^3/(mol*s)'), n=1.58, Ea=(41330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + H <=> CF3 + HF""", ) entry( - index = 856, + index = 855, label = "CF4 + H <=> CHF3 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.15e+08,'cm^3/(mol*s)'), n=1.45, Ea=(63590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + H <=> CHF3 + F""", ) entry( - index = 857, + index = 856, label = "CH3F + O <=> CH2F + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+07,'cm^3/(mol*s)'), n=1.5, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+07,'cm^3/(mol*s)'), n=1.5, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + O <=> CH2F + OH""", ) entry( - index = 858, + index = 857, label = "CH2F2 + O <=> CHF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.25e+07,'cm^3/(mol*s)'), n=1.5, Ea=(6100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.25e+07,'cm^3/(mol*s)'), n=1.5, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + O <=> CHF2 + OH""", ) entry( - index = 859, + index = 858, label = "CHF3 + O <=> CF3 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.07e+14,'cm^3/(mol*s)'), n=0, Ea=(18950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + O <=> CF3 + OH""", ) entry( - index = 860, + index = 859, label = "CH3F + OH <=> CH2F + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + OH <=> CH2F + H2O""", ) entry( - index = 861, + index = 860, label = "CH2F2 + OH <=> CHF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + OH <=> CHF2 + H2O""", ) entry( - index = 862, + index = 861, label = "CHF3 + OH <=> CF3 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.25e+07,'cm^3/(mol*s)'), n=1.55, Ea=(3670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + OH <=> CF3 + H2O""", ) entry( - index = 863, + index = 862, label = "CH2F + H2O2 <=> CH3F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + H2O2 <=> CH3F + HO2""", ) entry( - index = 864, + index = 863, label = "CHF2 + H2O2 <=> CH2F2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + H2O2 <=> CH2F2 + HO2""", ) entry( - index = 865, + index = 864, label = "CF3 + H2O2 <=> CHF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + H2O2 <=> CHF3 + HO2""", ) entry( - index = 866, + index = 865, label = "CH3F + CH3 <=> CH2F + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(11400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CH3 <=> CH2F + CH4""", ) entry( - index = 867, + index = 866, label = "CH2F2 + CH3 <=> CHF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CH3 <=> CHF2 + CH4""", ) entry( - index = 868, + index = 867, label = "CF3 + CH4 <=> CHF3 + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.34e+11,'cm^3/(mol*s)'), n=0, Ea=(10920,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CH4 <=> CHF3 + CH3""", ) entry( - index = 869, + index = 868, label = "CH3F + C2H3 <=> CH2F + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + C2H3 <=> CH2F + C2H4""", ) entry( - index = 870, + index = 869, label = "CH2F2 + C2H3 <=> CHF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + C2H3 <=> CHF2 + C2H4""", ) entry( - index = 871, + index = 870, label = "CF3 + C2H4 <=> CHF3 + C2H3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + C2H4 <=> CHF3 + C2H3""", ) entry( - index = 872, + index = 871, label = "CH3F + CF3 <=> CH2F + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.75e+11,'cm^3/(mol*s)'), n=0, Ea=(11210,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CF3 <=> CH2F + CHF3""", ) entry( - index = 873, + index = 872, label = "CH2F2 + CH2F <=> CHF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CH2F <=> CHF2 + CH3F""", ) entry( - index = 874, + index = 873, label = "CH2F2 + CF3 <=> CHF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.27e+11,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CF3 <=> CHF2 + CHF3""", ) entry( - index = 875, + index = 874, label = "CH3OH + CH2F <=> CH3O + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH3O + CH3F""", ) entry( - index = 876, + index = 875, label = "CH3OH + CHF2 <=> CH3O + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH3O + CH2F2""", ) entry( - index = 877, + index = 876, label = "CH3OH + CF3 <=> CH3O + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(5500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH3O + CHF3""", ) entry( - index = 878, + index = 877, label = "CH3OH + CH2F <=> CH2OH + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CH2F <=> CH2OH + CH3F""", ) entry( - index = 879, + index = 878, label = "CH3OH + CHF2 <=> CH2OH + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(9300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CHF2 <=> CH2OH + CH2F2""", ) entry( - index = 880, + index = 879, label = "CH3OH + CF3 <=> CH2OH + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(5700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + CF3 <=> CH2OH + CHF3""", ) entry( - index = 881, + index = 880, label = "CH2O + CH2F <=> HCO + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(8300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CH2F <=> HCO + CH3F""", ) entry( - index = 882, + index = 881, label = "CH2O + CHF2 <=> HCO + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CHF2 <=> HCO + CH2F2""", ) entry( - index = 883, + index = 882, label = "CH2O + CF3 <=> HCO + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5540,'cm^3/(mol*s)'), n=2.81, Ea=(4600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CF3 <=> HCO + CHF3""", ) entry( - index = 884, + index = 883, label = "HCO + CH2F <=> CO + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH2F <=> CO + CH3F""", ) entry( - index = 885, + index = 884, label = "HCO + CHF2 <=> CO + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CO + CH2F2""", ) entry( - index = 886, + index = 885, label = "HCO + CF3 <=> CO + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CF3 <=> CO + CHF3""", ) entry( - index = 887, + index = 886, label = "HCO + CH2F <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CH2F <=> CH2CO + HF""", ) entry( - index = 888, + index = 887, label = "HCO + CHF2 <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CHF2 <=> CHFCO + HF""", ) entry( - index = 889, + index = 888, label = "HCO + CF3 <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CF3 <=> CF2CO + HF""", ) entry( - index = 890, + index = 889, label = "CH2F + O2 => CHF:O + O + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(28500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(28500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + O2 => CHF:O + O + H""", ) entry( - index = 891, + index = 890, label = "CHF2 + O2 => CF2:O + O + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(16500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(16500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + O2 => CF2:O + O + H""", ) entry( - index = 892, + index = 891, label = "CF3 + O2 <=> CF3O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.26e+09,'cm^3/(mol*s)'), n=1.14, Ea=(21500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + O2 <=> CF3O + O""", ) entry( - index = 893, + index = 892, label = "CH2F + HO2 => CHF:O + OH + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + HO2 => CHF:O + OH + H""", ) entry( - index = 894, + index = 893, label = "CHF2 + HO2 => CF2:O + OH + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + HO2 => CF2:O + OH + H""", ) entry( - index = 895, + index = 894, label = "CF3 + HO2 <=> CF3O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CF3O + OH""", ) entry( - index = 896, + index = 895, label = "CH2F + HO2 <=> CH3F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + HO2 <=> CH3F + O2""", ) entry( - index = 897, + index = 896, label = "CHF2 + HO2 <=> CH2F2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + HO2 <=> CH2F2 + O2""", ) entry( - index = 898, + index = 897, label = "CF3 + HO2 <=> CHF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + HO2 <=> CHF3 + O2""", ) entry( - index = 899, + index = 898, label = "CF3O <=> CF2:O + F", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O <=> CF2:O + F""", ) entry( - index = 900, + index = 899, label = "CF3O + H <=> CF2:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + H <=> CF2:O + HF""", ) entry( - index = 901, + index = 900, label = "CF3O + H2 => CF2:O + HF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + H2 => CF2:O + HF + H""", ) entry( - index = 902, + index = 901, label = "CF3O + H2O => CF2:O + HF + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + H2O => CF2:O + HF + OH""", ) entry( - index = 903, + index = 902, label = "CF3O + CH4 => CF2:O + HF + CH3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + CH4 => CF2:O + HF + CH3""", ) entry( - index = 904, + index = 903, label = "CF3O + C2H6 => CF2:O + HF + C2H5", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(2300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + C2H6 => CF2:O + HF + C2H5""", ) entry( - index = 905, + index = 904, label = "CF3O + C2H4 => CF2:O + HF + C2H3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + C2H4 => CF2:O + HF + C2H3""", ) entry( - index = 906, + index = 905, label = "CF3O + C2H2 => CF2:O + CH2:CF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + C2H2 => CF2:O + CH2:CF""", ) entry( - index = 907, + index = 906, label = "CF3O + CH2O => CF2:O + HF + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + CH2O => CF2:O + HF + HCO""", ) entry( - index = 908, + index = 907, label = "CF3O + HCO => CF2:O + HF + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + HCO => CF2:O + HF + CO""", ) entry( - index = 909, + index = 908, label = "CHF + O2 <=> CHF:O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(16500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(16500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + O2 <=> CHF:O + O""", ) entry( - index = 910, + index = 909, label = "CF2 + O2 <=> CF2:O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(26500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + O2 <=> CF2:O + O""", ) entry( - index = 911, + index = 910, label = "CHF + O <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + O <=> CO + HF""", ) entry( - index = 912, + index = 911, label = "CF2 + O <=> CF:O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.45e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + O <=> CF:O + F""", ) entry( - index = 913, + index = 912, label = "CHF + OH <=> CHF:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + OH <=> CHF:O + H""", ) entry( - index = 914, + index = 913, label = "CF2 + OH <=> CF2:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + OH <=> CF2:O + H""", ) entry( - index = 915, + index = 914, label = "CHF + OH <=> HCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + OH <=> HCO + HF""", ) entry( - index = 916, + index = 915, label = "CF2 + OH <=> CF:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + OH <=> CF:O + HF""", ) entry( - index = 917, + index = 916, label = "CHF + HO2 <=> CHF:O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + HO2 <=> CHF:O + OH""", ) entry( - index = 918, + index = 917, label = "CF2 + HO2 <=> CF2:O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CF2:O + OH""", ) entry( - index = 919, + index = 918, label = "CHF + HO2 <=> CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + HO2 <=> CH2F + O2""", ) entry( - index = 920, + index = 919, label = "CF2 + HO2 <=> CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + HO2 <=> CHF2 + O2""", ) entry( - index = 921, + index = 920, label = "CHF + H2O <=> CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(6500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + H2O <=> CH2O + HF""", ) entry( - index = 922, + index = 921, label = "CF2 + H2O <=> CHF:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + H2O <=> CHF:O + HF""", ) entry( - index = 923, + index = 922, label = "CF2 <=> CF + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)(F)F': 6.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 <=> CF + F""", ) entry( - index = 924, + index = 923, label = "CF2 + H <=> CF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.98e+13,'cm^3/(mol*s)'), n=0, Ea=(4540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + H <=> CF + HF""", ) entry( - index = 925, + index = 924, label = "CH2O + CHF <=> HCO + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CHF <=> HCO + CH2F""", ) entry( - index = 926, + index = 925, label = "CH2O + CHF <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CHF <=> CH2CO + HF""", ) entry( - index = 927, + index = 926, label = "CH2O + CF2 <=> HCO + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CF2 <=> HCO + CHF2""", ) entry( - index = 928, + index = 927, label = "CH2O + CF2 <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + CF2 <=> CHFCO + HF""", ) entry( - index = 929, + index = 928, label = "HCO + CHF <=> CO + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CHF <=> CO + CH2F""", ) entry( - index = 930, + index = 929, label = "HCO + CF2 <=> CO + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + CF2 <=> CO + CHF2""", ) entry( - index = 931, + index = 930, label = "CF + O2 <=> CF:O + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + O2 <=> CF:O + O""", ) entry( - index = 932, + index = 931, label = "CF + H2O <=> CHF:O + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(17000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + H2O <=> CHF:O + H""", ) entry( - index = 933, + index = 932, label = "CF + H <=> C + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + H <=> C + HF""", ) entry( - index = 934, + index = 933, label = "CF + O <=> CO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + O <=> CO + F""", ) entry( - index = 935, + index = 934, label = "CF + OH <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(1410,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + OH <=> CO + HF""", ) entry( - index = 936, + index = 935, label = "CF + HO2 => CF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + HO2 => CF:O + OH""", ) entry( - index = 937, + index = 936, label = "CF + CH3 => CH2:CF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CH3 => CH2:CF + H""", ) entry( - index = 938, + index = 937, label = "CF + C2H3 => C2HF + CH2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + C2H3 => C2HF + CH2""", ) entry( - index = 939, + index = 938, label = "CF + CH2 => C2HF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CH2 => C2HF + H""", ) entry( - index = 940, + index = 939, label = "CF + CH2* => C2HF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CH2* => C2HF + H""", ) entry( - index = 941, + index = 940, label = "CF + CH4 => CH2:CHF + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CH4 => CH2:CHF + H""", ) entry( - index = 942, + index = 941, label = "CF + C2H4 => C2H2 + CH2F", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + C2H4 => C2H2 + CH2F""", ) entry( - index = 943, + index = 942, label = "CF + CH2O => CHF + HCO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CH2O => CHF + HCO""", ) entry( - index = 944, + index = 943, label = "CF + HCO => CHF + CO", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + HCO => CHF + CO""", ) entry( - index = 945, + index = 944, label = "CHF:O <=> CO + HF", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(2.48e+25,'cm^3/(mol*s)'), n=-3, Ea=(43000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'FC(F)F': 2.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O <=> CO + HF""", ) entry( - index = 946, + index = 945, label = "CF:O + F <=> CF2:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + F <=> CF2:O""", ) entry( - index = 947, + index = 946, label = "CHF:O + H <=> CF:O + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+08,'cm^3/(mol*s)'), n=1.77, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + H <=> CF:O + H2""", ) entry( - index = 948, + index = 947, label = "CF2:O + H <=> CF:O + HF", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.4e+07,'cm^3/(mol*s)'), n=1.88, Ea=(35900,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.2e+10,'cm^3/(mol*s)'), n=0.83, Ea=(22300,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.42, Ea=(18900,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:O + H <=> CF:O + HF""", ) entry( - index = 949, + index = 948, label = "CF2:O + H2O => CO2 + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.0074,'cm^3/(mol*s)'), n=3.84, Ea=(25100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:O + H2O => CO2 + HF + HF""", ) entry( - index = 950, + index = 949, label = "CHF:O + O <=> CF:O + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(3080,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + O <=> CF:O + OH""", ) entry( - index = 951, + index = 950, label = "CHF:O + OH <=> CF:O + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.72e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.72e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-447,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + OH <=> CF:O + H2O""", ) entry( - index = 952, + index = 951, label = "CF2:O + OH => CO2 + F + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=2.38, Ea=(21000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:O + OH => CO2 + F + HF""", ) entry( - index = 953, + index = 952, label = "CF:O + H2O2 <=> CHF:O + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + H2O2 <=> CHF:O + HO2""", ) entry( - index = 954, + index = 953, label = "CHF:O + CH3 <=> CF:O + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + CH3 <=> CF:O + CH4""", ) entry( - index = 955, + index = 954, label = "CHF:O + CH2F <=> CF:O + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + CH2F <=> CF:O + CH3F""", ) entry( - index = 956, + index = 955, label = "CHF:O + CHF2 <=> CF:O + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + CHF2 <=> CF:O + CH2F2""", ) entry( - index = 957, + index = 956, label = "CHF:O + CF3 <=> CF:O + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + CF3 <=> CF:O + CHF3""", ) entry( - index = 958, + index = 957, label = "CHF:O + C2H3 <=> CF:O + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(5000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + C2H3 <=> CF:O + C2H4""", ) entry( - index = 959, + index = 958, label = "CF:O + O <=> CO2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + O <=> CO2 + F""", ) entry( - index = 960, + index = 959, label = "CF:O + OH <=> CO2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + OH <=> CO2 + HF""", ) entry( - index = 961, + index = 960, label = "CF:O + HO2 => CO2 + F + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + HO2 => CO2 + F + OH""", ) entry( - index = 962, + index = 961, label = "CF:O + CH3 <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CH3 <=> CH2CO + HF""", ) entry( - index = 963, + index = 962, label = "CF:O + CH2F <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CH2F <=> CHFCO + HF""", ) entry( - index = 964, + index = 963, label = "CF:O + CF:O <=> CO + CF2:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.23e+13,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CF:O <=> CO + CF2:O""", ) entry( - index = 965, + index = 964, label = "CH3-CH2F <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F <=> C2H4 + HF""", ) entry( - index = 966, + index = 965, label = "CH3-CHF2 <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.94e+13,'s^-1'), n=0, Ea=(61900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 <=> CH2:CHF + HF""", ) entry( - index = 967, + index = 966, label = "CH3-CF3 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(68700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 <=> CH2:CF2 + HF""", ) entry( - index = 968, + index = 967, label = "CH2F-CH2F <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'s^-1'), n=0, Ea=(62900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F <=> CH2:CHF + HF""", ) entry( - index = 969, + index = 968, label = "CH2F-CHF2 <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.26e+14,'s^-1'), n=0, Ea=(69100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CHF:CHF[Z] + HF""", ) entry( - index = 970, + index = 969, label = "CH2F-CHF2 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(65400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 <=> CH2:CF2 + HF""", ) entry( - index = 971, + index = 970, label = "CH2F-CF3 <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.63e+13,'s^-1'), n=0, Ea=(70700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 <=> CHF:CF2 + HF""", ) entry( - index = 972, + index = 971, label = "CHF2-CHF2 <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 <=> CHF:CF2 + HF""", ) entry( - index = 973, + index = 972, label = "CHF2-CF3 <=> CF2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'s^-1'), n=0, Ea=(71600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 <=> CF2:CF2 + HF""", ) entry( - index = 974, + index = 973, label = "CH2F-CH2 + H <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.44e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(1730,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.44e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(1730,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> C2H4 + HF""", ) entry( - index = 975, + index = 974, label = "CH3-CHF + H <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.27e+20,'cm^3/(mol*s)'), n=-2.21, Ea=(1950,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + H <=> C2H4 + HF""", ) entry( - index = 976, + index = 975, label = "CH2F-CHF + H <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.06e+23,'cm^3/(mol*s)'), n=-3.23, Ea=(2280,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.06e+23,'cm^3/(mol*s)'), n=-3.23, Ea=(2280,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2:CHF + HF""", ) entry( - index = 977, + index = 976, label = "CHF2-CH2 + H <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.24e+16,'cm^3/(mol*s)'), n=-0.933, Ea=(880,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH2:CHF + HF""", ) entry( - index = 978, + index = 977, label = "CH3-CF2 + H <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.09e+16,'cm^3/(mol*s)'), n=-0.854, Ea=(848,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH2:CHF + HF""", ) entry( - index = 979, + index = 978, label = "CHF2-CHF + H <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.86e+20,'cm^3/(mol*s)'), n=-2.29, Ea=(1750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.86e+20,'cm^3/(mol*s)'), n=-2.29, Ea=(1750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CHF:CHF[Z] + HF""", ) entry( - index = 980, + index = 979, label = "CHF2-CHF + H <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.95e+19,'cm^3/(mol*s)'), n=-2.34, Ea=(1780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2:CF2 + HF""", ) entry( - index = 981, + index = 980, label = "CH2F-CF2 + H <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.32e+19,'cm^3/(mol*s)'), n=-2.21, Ea=(1630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF:CHF[Z] + HF""", ) entry( - index = 982, + index = 981, label = "CH2F-CF2 + H <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.36e+19,'cm^3/(mol*s)'), n=-2.26, Ea=(1660,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2:CF2 + HF""", ) entry( - index = 983, + index = 982, label = "CF3-CH2 + H <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e+21,'cm^3/(mol*s)'), n=-2.27, Ea=(2240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH2:CF2 + HF""", ) entry( - index = 984, + index = 983, label = "CF3-CHF + H <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.56e+24,'cm^3/(mol*s)'), n=-3.57, Ea=(4225,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CHF:CF2 + HF""", ) entry( - index = 985, + index = 984, label = "CHF2-CF2 + H <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.81e+22,'cm^3/(mol*s)'), n=-2.92, Ea=(3070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF:CF2 + HF""", ) entry( - index = 986, + index = 985, label = "CF3-CF2 + H <=> CF2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.41e+21,'cm^3/(mol*s)'), n=-2.4, Ea=(3630,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CF2:CF2 + HF""", ) entry( - index = 987, + index = 986, label = "CH2F-CH2 + H <=> CH3 + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+11,'cm^3/(mol*s)'), n=0.635, Ea=(633,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3 + CH2F""", ) entry( - index = 988, + index = 987, label = "CH3-CHF + H <=> CH3 + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.47e+10,'cm^3/(mol*s)'), n=0.9, Ea=(1370,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3 + CH2F""", ) entry( - index = 989, + index = 988, label = "CH2F-CHF + H <=> CH2F + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.79e+14,'cm^3/(mol*s)'), n=-0.105, Ea=(1320,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F + CH2F""", ) entry( - index = 990, + index = 989, label = "CHF2-CH2 + H <=> CH3 + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.02e+06,'cm^3/(mol*s)'), n=2.16, Ea=(451,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3 + CHF2""", ) entry( - index = 991, + index = 990, label = "CH3-CF2 + H <=> CH3 + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(162000,'cm^3/(mol*s)'), n=2.5, Ea=(1370,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3 + CHF2""", ) entry( - index = 992, + index = 991, label = "CHF2-CHF + H <=> CH2F + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.36e+12,'cm^3/(mol*s)'), n=0.318, Ea=(1460,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F + CHF2""", ) entry( - index = 993, + index = 992, label = "CH2F-CF2 + H <=> CH2F + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.64e+12,'cm^3/(mol*s)'), n=0.329, Ea=(1180,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F + CHF2""", ) entry( - index = 994, + index = 993, label = "CF3-CH2 + H <=> CH3 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.48e+11,'cm^3/(mol*s)'), n=0.816, Ea=(2870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3 + CF3""", ) entry( - index = 995, + index = 994, label = "CF3-CHF + H <=> CF3 + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.28e+16,'cm^3/(mol*s)'), n=-0.74, Ea=(4750,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + H <=> CF3 + CH2F""", ) entry( - index = 996, + index = 995, label = "CHF2-CF2 + H <=> CHF2 + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.25e+15,'cm^3/(mol*s)'), n=-0.524, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2 + CHF2""", ) entry( - index = 997, + index = 996, label = "CF3-CF2 + H <=> CHF2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.37e+16,'cm^3/(mol*s)'), n=-0.746, Ea=(4360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2 + CF3""", ) entry( - index = 998, + index = 997, label = "CH2F-CH2 + H <=> CH3-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.19e+35,'cm^3/(mol*s)'), n=-8.51, Ea=(8140,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CH2F""", ) entry( - index = 999, + index = 998, label = "CH3-CHF + H <=> CH3-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.57e+38,'cm^3/(mol*s)'), n=-9.24, Ea=(7360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + H <=> CH3-CH2F""", ) entry( - index = 1000, + index = 999, label = "CH2F-CHF + H <=> CH2F-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.56e+45,'cm^3/(mol*s)'), n=-10.8, Ea=(8070,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + H <=> CH2F-CH2F""", ) entry( - index = 1001, + index = 1000, label = "CHF2-CH2 + H <=> CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.96e+37,'cm^3/(mol*s)'), n=-9.05, Ea=(7160,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CHF2""", ) entry( - index = 1002, + index = 1001, label = "CH3-CF2 + H <=> CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.11e+40,'cm^3/(mol*s)'), n=-9.59, Ea=(7190,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H <=> CH3-CHF2""", ) entry( - index = 1003, + index = 1002, label = "CHF2-CHF + H <=> CH2F-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+44,'cm^3/(mol*s)'), n=-10.6, Ea=(7520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H <=> CH2F-CHF2""", ) entry( - index = 1004, + index = 1003, label = "CH2F-CF2 + H <=> CH2F-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.74e+43,'cm^3/(mol*s)'), n=-10.5, Ea=(7670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CH2F-CHF2""", ) entry( - index = 1005, + index = 1004, label = "CF3-CH2 + H <=> CH3-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.27e+42,'cm^3/(mol*s)'), n=-9.86, Ea=(7360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + H <=> CH3-CF3""", ) entry( - index = 1006, + index = 1005, label = "CHF2-CF2 + H <=> CHF2-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.77e+46,'cm^3/(mol*s)'), n=-10.8, Ea=(8980,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + H <=> CHF2-CHF2""", ) entry( - index = 1007, + index = 1006, label = "CF3-CF2 + H <=> CHF2-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.12e+47,'cm^3/(mol*s)'), n=-10.8, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + H <=> CHF2-CF3""", ) entry( - index = 1008, + index = 1007, label = "CH3 + CH2F <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.85e+19,'cm^3/(mol*s)'), n=-1.86, Ea=(1870,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2F <=> C2H4 + HF""", ) entry( - index = 1009, + index = 1008, label = "CH2F + CH2F <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.56e+21,'cm^3/(mol*s)'), n=-2.79, Ea=(2590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2:CHF + HF""", ) entry( - index = 1010, + index = 1009, label = "CH3 + CHF2 <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+15,'cm^3/(mol*s)'), n=-0.586, Ea=(634,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH2:CHF + HF""", ) entry( - index = 1011, + index = 1010, label = "CH2F + CHF2 <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.88e+20,'cm^3/(mol*s)'), n=-2.35, Ea=(2888,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CHF:CHF[Z] + HF""", ) entry( - index = 1012, + index = 1011, label = "CH2F + CHF2 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.23e+20,'cm^3/(mol*s)'), n=-2.41, Ea=(2910,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2:CF2 + HF""", ) entry( - index = 1013, + index = 1012, label = "CH3 + CF3 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.53e+19,'cm^3/(mol*s)'), n=-1.94, Ea=(2440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH2:CF2 + HF""", ) entry( - index = 1014, + index = 1013, label = "CHF2 + CHF2 <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+19,'cm^3/(mol*s)'), n=-1.95, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF:CF2 + HF""", ) entry( - index = 1015, + index = 1014, label = "CHF2 + CF3 <=> CF2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+16,'cm^3/(mol*s)'), n=-1.17, Ea=(4330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CF2:CF2 + HF""", ) entry( - index = 1016, + index = 1015, label = "CH3 + CH2F <=> CH3-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.57e+31,'cm^3/(mol*s)'), n=-6.27, Ea=(4440,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH3-CH2F""", ) entry( - index = 1017, + index = 1016, label = "CH2F + CH2F <=> CH2F-CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.37e+24,'cm^3/(mol*s)'), n=-3.79, Ea=(2290,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH2F-CH2F""", ) entry( - index = 1018, + index = 1017, label = "CH3 + CHF2 <=> CH3-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.93e+35,'cm^3/(mol*s)'), n=-7.69, Ea=(5760,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH3-CHF2""", ) entry( - index = 1019, + index = 1018, label = "CH2F + CHF2 <=> CH2F-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.61e+38,'cm^3/(mol*s)'), n=-8.36, Ea=(6940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH2F-CHF2""", ) entry( - index = 1020, + index = 1019, label = "CH3 + CF3 <=> CH3-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.78e+33,'cm^3/(mol*s)'), n=-6.64, Ea=(5020,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CF3 <=> CH3-CF3""", ) entry( - index = 1021, + index = 1020, label = "CHF2 + CHF2 <=> CHF2-CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.26e+24,'cm^3/(mol*s)'), n=-3.5, Ea=(3360,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CHF2-CHF2""", ) entry( - index = 1022, + index = 1021, label = "CHF2 + CF3 <=> CHF2-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.61e+26,'cm^3/(mol*s)'), n=-4.16, Ea=(4100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF3 <=> CHF2-CF3""", ) entry( - index = 1023, + index = 1022, label = "CF3 + CF3 <=> CF3-CF3", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={'C': 2.0, 'CC': 3.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), shortDesc = """The chemkin file reaction is CF3 + CF3 <=> CF3-CF3""", ) entry( - index = 1024, + index = 1023, label = "CH2F-CH2 + H <=> CH3-CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(18.7,'cm^3/(mol*s)'), n=3.1, Ea=(137,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H <=> CH3-CHF + H""", ) entry( - index = 1025, + index = 1024, label = "CHF2-CH2 + H <=> CH3-CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00159,'cm^3/(mol*s)'), n=4.35, Ea=(157,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H <=> CH3-CF2 + H""", ) entry( - index = 1026, + index = 1025, label = "CH2F-CF2 + H <=> CHF2-CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.64,'cm^3/(mol*s)'), n=3.53, Ea=(1830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H <=> CHF2-CHF + H""", ) entry( - index = 1027, + index = 1026, label = "CF3-CF3 + H <=> CF3-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+15,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF3 + H <=> CF3-CF2 + HF""", ) entry( - index = 1028, + index = 1027, label = "CH3F + CH2* <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CH2* <=> C2H4 + HF""", ) entry( - index = 1029, + index = 1028, label = "CH2F2 + CH2* <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CH2* <=> CH2:CHF + HF""", ) entry( - index = 1030, + index = 1029, label = "CHF3 + CH2* <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + CH2* <=> CH2:CF2 + HF""", ) entry( - index = 1031, + index = 1030, label = "CF4 + CH2* <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + CH2* <=> CHF:CF2 + HF""", ) entry( - index = 1032, + index = 1031, label = "CH4 + CHF <=> C2H4 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CHF <=> C2H4 + HF""", ) entry( - index = 1033, + index = 1032, label = "CH3F + CHF <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CHF <=> CH2:CHF + HF""", ) entry( - index = 1034, + index = 1033, label = "CH2F2 + CHF <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CH2:CF2 + HF""", ) entry( - index = 1035, + index = 1034, label = "CH2F2 + CHF <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CHF <=> CHF:CHF[Z] + HF""", ) entry( - index = 1036, + index = 1035, label = "CHF3 + CHF <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(15000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + CHF <=> CHF:CF2 + HF""", ) entry( - index = 1037, + index = 1036, label = "CF4 + CHF <=> CF2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(31000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + CHF <=> CF2:CF2 + HF""", ) entry( - index = 1038, + index = 1037, label = "CH4 + CF2 <=> CH2:CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + CF2 <=> CH2:CHF + HF""", ) entry( - index = 1039, + index = 1038, label = "CH3F + CF2 <=> CH2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CH2:CF2 + HF""", ) entry( - index = 1040, + index = 1039, label = "CH3F + CF2 <=> CHF:CHF[Z] + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + CF2 <=> CHF:CHF[Z] + HF""", ) entry( - index = 1041, + index = 1040, label = "CH2F2 + CF2 <=> CHF:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + CF2 <=> CHF:CF2 + HF""", ) entry( - index = 1042, + index = 1041, label = "CHF3 + CF2 <=> CF2:CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(41000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + CF2 <=> CF2:CF2 + HF""", ) entry( - index = 1043, + index = 1042, label = "CF4 + CF2 => CF3-CF3", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(51000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + CF2 => CF3-CF3""", ) entry( - index = 1044, + index = 1043, label = "CH3 + CH2F <=> CH4 + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CH2F <=> CH4 + CHF""", ) entry( - index = 1045, + index = 1044, label = "CH2F + CH2F <=> CH3F + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2F <=> CH3F + CHF""", ) entry( - index = 1046, + index = 1045, label = "CHF2 + CH2F <=> CH2F2 + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CH2F <=> CH2F2 + CHF""", ) entry( - index = 1047, + index = 1046, label = "CF3 + CH2F <=> CHF3 + CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(4600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CH2F <=> CHF3 + CHF""", ) entry( - index = 1048, + index = 1047, label = "CH3 + CHF2 <=> CH4 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHF2 <=> CH4 + CF2""", ) entry( - index = 1049, + index = 1048, label = "CH2F + CHF2 <=> CH3F + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF2 <=> CH3F + CF2""", ) entry( - index = 1050, + index = 1049, label = "CHF2 + CHF2 <=> CH2F2 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF2 <=> CH2F2 + CF2""", ) entry( - index = 1051, + index = 1050, label = "CF3 + CHF2 <=> CHF3 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CHF2 <=> CHF3 + CF2""", ) entry( - index = 1052, + index = 1051, label = "CH3-CH2F + H <=> CH2F-CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH2F-CH2 + H2""", ) entry( - index = 1053, + index = 1052, label = "CH3-CH2F + O <=> CH2F-CH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH2F-CH2 + OH""", ) entry( - index = 1054, + index = 1053, label = "CH3-CH2F + OH <=> CH2F-CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH2F-CH2 + H2O""", ) entry( - index = 1055, + index = 1054, label = "CH3-CH2F + H <=> CH3-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + H <=> CH3-CHF + H2""", ) entry( - index = 1056, + index = 1055, label = "CH3-CH2F + O <=> CH3-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + O <=> CH3-CHF + OH""", ) entry( - index = 1057, + index = 1056, label = "CH3-CH2F + OH <=> CH3-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1093,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + OH <=> CH3-CHF + H2O""", ) entry( - index = 1058, + index = 1057, label = "CH3-CHF2 + H <=> CHF2-CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(9600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CHF2-CH2 + H2""", ) entry( - index = 1059, + index = 1058, label = "CH3-CHF2 + O <=> CHF2-CH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CHF2-CH2 + OH""", ) entry( - index = 1060, + index = 1059, label = "CH3-CHF2 + OH <=> CHF2-CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.54e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1132,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CHF2-CH2 + H2O""", ) entry( - index = 1061, + index = 1060, label = "CH3-CHF2 + H <=> CH3-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(9300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + H <=> CH3-CF2 + H2""", ) entry( - index = 1062, + index = 1061, label = "CH3-CHF2 + O <=> CH3-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+07,'cm^3/(mol*s)'), n=1.6, Ea=(6300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + O <=> CH3-CF2 + OH""", ) entry( - index = 1063, + index = 1062, label = "CH3-CHF2 + OH <=> CH3-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(1332,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + OH <=> CH3-CF2 + H2O""", ) entry( - index = 1064, + index = 1063, label = "CH3-CF3 + H <=> CF3-CH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=1.1, Ea=(12700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + H <=> CF3-CH2 + H2""", ) entry( - index = 1065, + index = 1064, label = "CH3-CF3 + O <=> CF3-CH2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=1.1, Ea=(9700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + O <=> CF3-CH2 + OH""", ) entry( - index = 1066, + index = 1065, label = "CH3-CF3 + OH <=> CF3-CH2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)'), n=1.1, Ea=(4670,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + OH <=> CF3-CH2 + H2O""", ) entry( - index = 1067, + index = 1066, label = "CH2F-CH2F + H <=> CH2F-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + H <=> CH2F-CHF + H2""", ) entry( - index = 1068, + index = 1067, label = "CH2F-CH2F + O <=> CH2F-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + O <=> CH2F-CHF + OH""", ) entry( - index = 1069, + index = 1068, label = "CH2F-CH2F + OH <=> CH2F-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.16e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1610,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + OH <=> CH2F-CHF + H2O""", ) entry( - index = 1070, + index = 1069, label = "CH2F-CHF2 + H <=> CHF2-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(9800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CHF2-CHF + H2""", ) entry( - index = 1071, + index = 1070, label = "CH2F-CHF2 + O <=> CHF2-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(6800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CHF2-CHF + OH""", ) entry( - index = 1072, + index = 1071, label = "CH2F-CHF2 + OH <=> CHF2-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.05e+07,'cm^3/(mol*s)'), n=1.7, Ea=(1800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CHF2-CHF + H2O""", ) entry( - index = 1073, + index = 1072, label = "CH2F-CHF2 + H <=> CH2F-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + H <=> CH2F-CF2 + H2""", ) entry( - index = 1074, + index = 1073, label = "CH2F-CHF2 + O <=> CH2F-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+07,'cm^3/(mol*s)'), n=1.7, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + O <=> CH2F-CF2 + OH""", ) entry( - index = 1075, + index = 1074, label = "CH2F-CHF2 + OH <=> CH2F-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.06e+07,'cm^3/(mol*s)'), n=1.7, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + OH <=> CH2F-CF2 + H2O""", ) entry( - index = 1076, + index = 1075, label = "CH2F-CF3 + H <=> CF3-CHF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.7, Ea=(10500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + H <=> CF3-CHF + H2""", ) entry( - index = 1077, + index = 1076, label = "CH2F-CF3 + O <=> CF3-CHF + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.7, Ea=(7500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + O <=> CF3-CHF + OH""", ) entry( - index = 1078, + index = 1077, label = "CH2F-CF3 + OH <=> CF3-CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.1e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2524,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + OH <=> CF3-CHF + H2O""", ) entry( - index = 1079, + index = 1078, label = "CHF2-CHF2 + H <=> CHF2-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + H <=> CHF2-CF2 + H2""", ) entry( - index = 1080, + index = 1079, label = "CHF2-CHF2 + O <=> CHF2-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.7, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + O <=> CHF2-CF2 + OH""", ) entry( - index = 1081, + index = 1080, label = "CHF2-CHF2 + OH <=> CHF2-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.6e+07,'cm^3/(mol*s)'), n=1.7, Ea=(2643,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + OH <=> CHF2-CF2 + H2O""", ) entry( - index = 1082, + index = 1081, label = "CHF2-CF3 + H <=> CF3-CF2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(10200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + H <=> CF3-CF2 + H2""", ) entry( - index = 1083, + index = 1082, label = "CHF2-CF3 + O <=> CF3-CF2 + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+07,'cm^3/(mol*s)'), n=1.6, Ea=(7200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + O <=> CF3-CF2 + OH""", ) entry( - index = 1084, + index = 1083, label = "CHF2-CF3 + OH <=> CF3-CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+07,'cm^3/(mol*s)'), n=1.6, Ea=(2246,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + OH <=> CF3-CF2 + H2O""", ) entry( - index = 1085, + index = 1084, label = "CH3-CHF + H2O2 <=> CH3-CH2F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + H2O2 <=> CH3-CH2F + HO2""", ) entry( - index = 1086, + index = 1085, label = "CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + H2O2 <=> CH3-CHF2 + HO2""", ) entry( - index = 1087, + index = 1086, label = "CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + H2O2 <=> CH3-CH2F + HO2""", ) entry( - index = 1088, + index = 1087, label = "CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + H2O2 <=> CH2F-CH2F + HO2""", ) entry( - index = 1089, + index = 1088, label = "CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + H2O2 <=> CH2F-CHF2 + HO2""", ) entry( - index = 1090, + index = 1089, label = "CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + H2O2 <=> CH3-CHF2 + HO2""", ) entry( - index = 1091, + index = 1090, label = "CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + H2O2 <=> CH2F-CHF2 + HO2""", ) entry( - index = 1092, + index = 1091, label = "CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + H2O2 <=> CHF2-CHF2 + HO2""", ) entry( - index = 1093, + index = 1092, label = "CF3-CH2 + H2O2 <=> CH3-CF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + H2O2 <=> CH3-CF3 + HO2""", ) entry( - index = 1094, + index = 1093, label = "CF3-CHF + H2O2 <=> CH2F-CF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + H2O2 <=> CH2F-CF3 + HO2""", ) entry( - index = 1095, + index = 1094, label = "CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+09,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + H2O2 <=> CHF2-CF3 + HO2""", ) entry( - index = 1096, + index = 1095, label = "CH3-CH2F + CH3 <=> CH2F-CH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH2F-CH2 + CH4""", ) entry( - index = 1097, + index = 1096, label = "CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH2F-CH2 + C2H4""", ) entry( - index = 1098, + index = 1097, label = "CH3-CH2F + CH3 <=> CH3-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CH3 <=> CH3-CHF + CH4""", ) entry( - index = 1099, + index = 1098, label = "CH3-CH2F + C2H3 <=> CH3-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + C2H3 <=> CH3-CHF + C2H4""", ) entry( - index = 1100, + index = 1099, label = "CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CHF2-CH2 + CH4""", ) entry( - index = 1101, + index = 1100, label = "CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CHF2-CH2 + C2H4""", ) entry( - index = 1102, + index = 1101, label = "CH3-CHF2 + CH3 <=> CH3-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CH3 <=> CH3-CF2 + CH4""", ) entry( - index = 1103, + index = 1102, label = "CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + C2H3 <=> CH3-CF2 + C2H4""", ) entry( - index = 1104, + index = 1103, label = "CH3-CF3 + CH3 <=> CF3-CH2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + CH3 <=> CF3-CH2 + CH4""", ) entry( - index = 1105, + index = 1104, label = "CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + C2H3 <=> CF3-CH2 + C2H4""", ) entry( - index = 1106, + index = 1105, label = "CH2F-CH2F + CH3 <=> CH2F-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + CH3 <=> CH2F-CHF + CH4""", ) entry( - index = 1107, + index = 1106, label = "CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + C2H3 <=> CH2F-CHF + C2H4""", ) entry( - index = 1108, + index = 1107, label = "CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CHF2-CHF + CH4""", ) entry( - index = 1109, + index = 1108, label = "CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CHF2-CHF + C2H4""", ) entry( - index = 1110, + index = 1109, label = "CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(9600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH3 <=> CH2F-CF2 + CH4""", ) entry( - index = 1111, + index = 1110, label = "CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + C2H3 <=> CH2F-CF2 + C2H4""", ) entry( - index = 1112, + index = 1111, label = "CH2F-CF3 + CH3 <=> CF3-CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CH3 <=> CF3-CHF + CH4""", ) entry( - index = 1113, + index = 1112, label = "CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + C2H3 <=> CF3-CHF + C2H4""", ) entry( - index = 1114, + index = 1113, label = "CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + CH3 <=> CHF2-CF2 + CH4""", ) entry( - index = 1115, + index = 1114, label = "CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + C2H3 <=> CHF2-CF2 + C2H4""", ) entry( - index = 1116, + index = 1115, label = "CHF2-CF3 + CH3 <=> CF3-CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(9500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3 <=> CF3-CF2 + CH4""", ) entry( - index = 1117, + index = 1116, label = "CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0, Ea=(7000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H3 <=> CF3-CF2 + C2H4""", ) entry( - index = 1118, + index = 1117, label = "CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(11800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H5 <=> CF3-CF2 + C2H6""", ) entry( - index = 1119, + index = 1118, label = "CHF2-CF3 + C2H4OH <=> CF3-CF2 + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(10600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + C2H4OH <=> CF3-CF2 + C2H5OH""", ) entry( - index = 1120, + index = 1119, label = "CHF2-CF3 + CH3CHOH <=> CF3-CF2 + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(15900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3CHOH <=> CF3-CF2 + C2H5OH""", ) entry( - index = 1121, + index = 1120, label = "CHF2-CF3 + CH3CH2O <=> CF3-CF2 + C2H5OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+10,'cm^3/(mol*s)'), n=0, Ea=(8900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CH3CH2O <=> CF3-CF2 + C2H5OH""", ) entry( - index = 1122, + index = 1121, label = "CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH2F-CH2 + CH3F""", ) entry( - index = 1123, + index = 1122, label = "CH3-CH2F + CH2F <=> CH3-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CH2F <=> CH3-CHF + CH3F""", ) entry( - index = 1124, + index = 1123, label = "CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CHF2-CH2 + CH3F""", ) entry( - index = 1125, + index = 1124, label = "CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CH2F <=> CH3-CF2 + CH3F""", ) entry( - index = 1126, + index = 1125, label = "CH3-CF3 + CH2F <=> CF3-CH2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + CH2F <=> CF3-CH2 + CH3F""", ) entry( - index = 1127, + index = 1126, label = "CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + CH2F <=> CH2F-CHF + CH3F""", ) entry( - index = 1128, + index = 1127, label = "CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CHF2-CHF + CH3F""", ) entry( - index = 1129, + index = 1128, label = "CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CH2F <=> CH2F-CF2 + CH3F""", ) entry( - index = 1130, + index = 1129, label = "CH2F-CF3 + CH2F <=> CF3-CHF + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CH2F <=> CF3-CHF + CH3F""", ) entry( - index = 1131, + index = 1130, label = "CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + CH2F <=> CHF2-CF2 + CH3F""", ) entry( - index = 1132, + index = 1131, label = "CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CH2F <=> CF3-CF2 + CH3F""", ) entry( - index = 1133, + index = 1132, label = "CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(13000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH2F-CH2 + CH2F2""", ) entry( - index = 1134, + index = 1133, label = "CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CHF2 <=> CH3-CHF + CH2F2""", ) entry( - index = 1135, + index = 1134, label = "CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CHF2-CH2 + CH2F2""", ) entry( - index = 1136, + index = 1135, label = "CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CHF2 <=> CH3-CF2 + CH2F2""", ) entry( - index = 1137, + index = 1136, label = "CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + CHF2 <=> CF3-CH2 + CH2F2""", ) entry( - index = 1138, + index = 1137, label = "CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + CHF2 <=> CH2F-CHF + CH2F2""", ) entry( - index = 1139, + index = 1138, label = "CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CHF2-CHF + CH2F2""", ) entry( - index = 1140, + index = 1139, label = "CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CHF2 <=> CH2F-CF2 + CH2F2""", ) entry( - index = 1141, + index = 1140, label = "CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CHF2 <=> CF3-CHF + CH2F2""", ) entry( - index = 1142, + index = 1141, label = "CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + CHF2 <=> CHF2-CF2 + CH2F2""", ) entry( - index = 1143, + index = 1142, label = "CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CHF2 <=> CF3-CF2 + CH2F2""", ) entry( - index = 1144, + index = 1143, label = "CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH2F-CH2 + CHF3""", ) entry( - index = 1145, + index = 1144, label = "CH3-CH2F + CF3 <=> CH3-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.5e+11,'cm^3/(mol*s)'), n=0, Ea=(8200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + CF3 <=> CH3-CHF + CHF3""", ) entry( - index = 1146, + index = 1145, label = "CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CHF2-CH2 + CHF3""", ) entry( - index = 1147, + index = 1146, label = "CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+10,'cm^3/(mol*s)'), n=0, Ea=(7100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + CF3 <=> CH3-CF2 + CHF3""", ) entry( - index = 1148, + index = 1147, label = "CH3-CF3 + CF3 <=> CF3-CH2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.45e+12,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + CF3 <=> CF3-CH2 + CHF3""", ) entry( - index = 1149, + index = 1148, label = "CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+11,'cm^3/(mol*s)'), n=0, Ea=(7600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + CF3 <=> CH2F-CHF + CHF3""", ) entry( - index = 1150, + index = 1149, label = "CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(7200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CHF2-CHF + CHF3""", ) entry( - index = 1151, + index = 1150, label = "CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + CF3 <=> CH2F-CF2 + CHF3""", ) entry( - index = 1152, + index = 1151, label = "CH2F-CF3 + CF3 <=> CF3-CHF + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(6400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + CF3 <=> CF3-CHF + CHF3""", ) entry( - index = 1153, + index = 1152, label = "CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.7e+11,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + CF3 <=> CHF2-CF2 + CHF3""", ) entry( - index = 1154, + index = 1153, label = "CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + CF3 <=> CF3-CF2 + CHF3""", ) entry( - index = 1155, + index = 1154, label = "CH3-CHF + O2 <=> CH2:CHF + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + O2 <=> CH2:CHF + HO2""", ) entry( - index = 1156, + index = 1155, label = "CH3-CF2 + O2 <=> CH2:CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + O2 <=> CH2:CF2 + HO2""", ) entry( - index = 1157, + index = 1156, label = "CH2F-CH2 + O2 <=> CH2:CHF + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + O2 <=> CH2:CHF + HO2""", ) entry( - index = 1158, + index = 1157, label = "CH2F-CHF + O2 <=> CHF:CHF[Z] + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + O2 <=> CHF:CHF[Z] + HO2""", ) entry( - index = 1159, + index = 1158, label = "CH2F-CF2 + O2 <=> CHF:CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + O2 <=> CHF:CF2 + HO2""", ) entry( - index = 1160, + index = 1159, label = "CHF2-CH2 + O2 <=> CH2:CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + O2 <=> CH2:CF2 + HO2""", ) entry( - index = 1161, + index = 1160, label = "CHF2-CHF + O2 <=> CHF:CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + O2 <=> CHF:CF2 + HO2""", ) entry( - index = 1162, + index = 1161, label = "CHF2-CF2 + O2 <=> CF2:CF2 + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.56e+19,'cm^3/(mol*s)'), n=-2.77, Ea=(1977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + O2 <=> CF2:CF2 + HO2""", ) entry( - index = 1163, + index = 1162, label = "CF3-CH2 + O2 => CF3 + CH2O + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(44000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + O2 => CF3 + CH2O + O""", ) entry( - index = 1164, + index = 1163, label = "CF3-CHF + O2 => CF3 + CHF:O + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + O2 => CF3 + CHF:O + O""", ) entry( - index = 1165, + index = 1164, label = "CF3-CF2 + O2 => CF3 + CF2:O + O", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(23000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + O2 => CF3 + CF2:O + O""", ) entry( - index = 1166, + index = 1165, label = "CH2F-CH2 + O <=> CH2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2CO + HF + H""", ) entry( - index = 1167, + index = 1166, label = "CHF2-CH2 + O <=> CHFCO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CHFCO + HF + H""", ) entry( - index = 1168, + index = 1167, label = "CF3-CH2 + O <=> CF2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CF2CO + HF + H""", ) entry( - index = 1169, + index = 1168, label = "CH3-CHF + O <=> CH2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CH2CO + HF + H""", ) entry( - index = 1170, + index = 1169, label = "CH2F-CHF + O <=> CHFCO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHFCO + HF + H""", ) entry( - index = 1171, + index = 1170, label = "CHF2-CHF + O <=> CF2CO + HF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CF2CO + HF + H""", ) entry( - index = 1172, + index = 1171, label = "CF3-CHF + O => CF3 + CF:O + H", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + O => CF3 + CF:O + H""", ) entry( - index = 1173, + index = 1172, label = "CH3-CF2 + O <=> CH2CO + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CH2CO + HF + F""", ) entry( - index = 1174, + index = 1173, label = "CH2F-CF2 + O <=> CHFCO + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CHFCO + HF + F""", ) entry( - index = 1175, + index = 1174, label = "CHF2-CF2 + O <=> CF2CO + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2CO + HF + F""", ) entry( - index = 1176, + index = 1175, label = "CF3-CF2 + O => CF3 + CF:O + F", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + O => CF3 + CF:O + F""", ) entry( - index = 1177, + index = 1176, label = "CH2F-CH2 + O <=> CH2O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + O <=> CH2O + CH2F""", ) entry( - index = 1178, + index = 1177, label = "CHF2-CH2 + O <=> CH2O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + O <=> CH2O + CHF2""", ) entry( - index = 1179, + index = 1178, label = "CF3-CH2 + O <=> CH2O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + O <=> CH2O + CF3""", ) entry( - index = 1180, + index = 1179, label = "CH3-CHF + O <=> CHF:O + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + O <=> CHF:O + CH3""", ) entry( - index = 1181, + index = 1180, label = "CH2F-CHF + O <=> CHF:O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + O <=> CHF:O + CH2F""", ) entry( - index = 1182, + index = 1181, label = "CHF2-CHF + O <=> CHF:O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + O <=> CHF:O + CHF2""", ) entry( - index = 1183, + index = 1182, label = "CF3-CHF + O <=> CHF:O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + O <=> CHF:O + CF3""", ) entry( - index = 1184, + index = 1183, label = "CH3-CF2 + O <=> CF2:O + CH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + O <=> CF2:O + CH3""", ) entry( - index = 1185, + index = 1184, label = "CH2F-CF2 + O <=> CF2:O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + O <=> CF2:O + CH2F""", ) entry( - index = 1186, + index = 1185, label = "CHF2-CF2 + O <=> CF2:O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + O <=> CF2:O + CHF2""", ) entry( - index = 1187, + index = 1186, label = "CF3-CF2 + O <=> CF2:O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + O <=> CF2:O + CF3""", ) entry( - index = 1188, + index = 1187, label = "CH2F-CH2 + OH => CH2CO + HF + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + OH => CH2CO + HF + H2""", ) entry( - index = 1189, + index = 1188, label = "CHF2-CH2 + OH => CHFCO + HF + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + OH => CHFCO + HF + H2""", ) entry( - index = 1190, + index = 1189, label = "CF3-CH2 + OH => CF2CO + HF + H2", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + OH => CF2CO + HF + H2""", ) entry( - index = 1191, + index = 1190, label = "CH3-CHF + OH => CH2CO + H2 + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + OH => CH2CO + H2 + HF""", ) entry( - index = 1192, + index = 1191, label = "CH2F-CHF + OH => CH2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + OH => CH2CO + HF + HF""", ) entry( - index = 1193, + index = 1192, label = "CHF2-CHF + OH => CHFCO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + OH => CHFCO + HF + HF""", ) entry( - index = 1194, + index = 1193, label = "CF3-CHF + OH => CF2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + OH => CF2CO + HF + HF""", ) entry( - index = 1195, + index = 1194, label = "CH3-CF2 + OH => CH2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + OH => CH2CO + HF + HF""", ) entry( - index = 1196, + index = 1195, label = "CH2F-CF2 + OH => CHFCO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + OH => CHFCO + HF + HF""", ) entry( - index = 1197, + index = 1196, label = "CHF2-CF2 + OH => CF2CO + HF + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + OH => CF2CO + HF + HF""", ) entry( - index = 1198, + index = 1197, label = "CF3-CF2 + OH => CF3 + CF:O + HF", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + OH => CF3 + CF:O + HF""", ) entry( - index = 1199, + index = 1198, label = "CH2F-CH2 + OH <=> CH2:CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + OH <=> CH2:CHF + H2O""", ) entry( - index = 1200, + index = 1199, label = "CHF2-CH2 + OH <=> CH2:CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + OH <=> CH2:CF2 + H2O""", ) entry( - index = 1201, + index = 1200, label = "CH3-CHF + OH <=> CH2:CHF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + OH <=> CH2:CHF + H2O""", ) entry( - index = 1202, + index = 1201, label = "CH2F-CHF + OH <=> CHF:CHF[Z] + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + OH <=> CHF:CHF[Z] + H2O""", ) entry( - index = 1203, + index = 1202, label = "CHF2-CHF + OH <=> CHF:CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + OH <=> CHF:CF2 + H2O""", ) entry( - index = 1204, + index = 1203, label = "CH3-CF2 + OH <=> CH2:CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + OH <=> CH2:CF2 + H2O""", ) entry( - index = 1205, + index = 1204, label = "CH2F-CF2 + OH <=> CHF:CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.4e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + OH <=> CHF:CF2 + H2O""", ) entry( - index = 1206, + index = 1205, label = "CHF2-CF2 + OH <=> CF2:CF2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + OH <=> CF2:CF2 + H2O""", ) entry( - index = 1207, + index = 1206, label = "CH2F-CH2 + CH3 <=> CH2:CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + CH3 <=> CH2:CHF + CH4""", ) entry( - index = 1208, + index = 1207, label = "CHF2-CH2 + CH3 <=> CH2:CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + CH3 <=> CH2:CF2 + CH4""", ) entry( - index = 1209, + index = 1208, label = "CH3-CHF + CH3 <=> CH2:CHF + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + CH3 <=> CH2:CHF + CH4""", ) entry( - index = 1210, + index = 1209, label = "CH2F-CHF + CH3 <=> CHF:CHF[Z] + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + CH3 <=> CHF:CHF[Z] + CH4""", ) entry( - index = 1211, + index = 1210, label = "CHF2-CHF + CH3 <=> CHF:CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + CH3 <=> CHF:CF2 + CH4""", ) entry( - index = 1212, + index = 1211, label = "CH3-CF2 + CH3 <=> CH2:CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.95e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + CH3 <=> CH2:CF2 + CH4""", ) entry( - index = 1213, + index = 1212, label = "CH2F-CF2 + CH3 <=> CHF:CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + CH3 <=> CHF:CF2 + CH4""", ) entry( - index = 1214, + index = 1213, label = "CHF2-CF2 + CH3 <=> CF2:CF2 + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + CH3 <=> CF2:CF2 + CH4""", ) entry( - index = 1215, + index = 1214, label = "CH3-CHF + HO2 => CH3 + CHF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + HO2 => CH3 + CHF:O + OH""", ) entry( - index = 1216, + index = 1215, label = "CH3-CF2 + HO2 => CH3 + CF2:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 => CH3 + CF2:O + OH""", ) entry( - index = 1217, + index = 1216, label = "CH2F-CH2 + HO2 => CH2F + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 => CH2F + CH2O + OH""", ) entry( - index = 1218, + index = 1217, label = "CH2F-CHF + HO2 => CH2F + CHF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 => CH2F + CHF:O + OH""", ) entry( - index = 1219, + index = 1218, label = "CH2F-CF2 + HO2 => CH2F + CF2:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 => CH2F + CF2:O + OH""", ) entry( - index = 1220, + index = 1219, label = "CHF2-CH2 + HO2 => CHF2 + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 => CHF2 + CH2O + OH""", ) entry( - index = 1221, + index = 1220, label = "CHF2-CHF + HO2 => CHF2 + CHF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 => CHF2 + CHF:O + OH""", ) entry( - index = 1222, + index = 1221, label = "CHF2-CF2 + HO2 => CHF2 + CF2:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 => CHF2 + CF2:O + OH""", ) entry( - index = 1223, + index = 1222, label = "CF3-CH2 + HO2 => CF3 + CH2O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 => CF3 + CH2O + OH""", ) entry( - index = 1224, + index = 1223, label = "CF3-CHF + HO2 => CF3 + CHF:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + HO2 => CF3 + CHF:O + OH""", ) entry( - index = 1225, + index = 1224, label = "CF3-CF2 + HO2 => CF3 + CF2:O + OH", degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 => CF3 + CF2:O + OH""", ) entry( - index = 1226, + index = 1225, label = "CH3-CHF + HO2 <=> CH2:CHF + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH2:CHF + H2O2""", ) entry( - index = 1227, + index = 1226, label = "CH3-CF2 + HO2 <=> CH2:CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH2:CF2 + H2O2""", ) entry( - index = 1228, + index = 1227, label = "CH2F-CH2 + HO2 <=> CH2:CHF + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 <=> CH2:CHF + H2O2""", ) entry( - index = 1229, + index = 1228, label = "CH2F-CHF + HO2 <=> CHF:CHF[Z] + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 <=> CHF:CHF[Z] + H2O2""", ) entry( - index = 1230, + index = 1229, label = "CH2F-CF2 + HO2 <=> CHF:CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CHF:CF2 + H2O2""", ) entry( - index = 1231, + index = 1230, label = "CHF2-CH2 + HO2 <=> CH2:CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 <=> CH2:CF2 + H2O2""", ) entry( - index = 1232, + index = 1231, label = "CHF2-CHF + HO2 <=> CHF:CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 <=> CHF:CF2 + H2O2""", ) entry( - index = 1233, + index = 1232, label = "CHF2-CF2 + HO2 <=> CF2:CF2 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 <=> CF2:CF2 + H2O2""", ) entry( - index = 1234, + index = 1233, label = "CH3-CHF + HO2 <=> CH3-CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + HO2 <=> CH3-CH2F + O2""", ) entry( - index = 1235, + index = 1234, label = "CH3-CF2 + HO2 <=> CH3-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + HO2 <=> CH3-CHF2 + O2""", ) entry( - index = 1236, + index = 1235, label = "CH2F-CH2 + HO2 <=> CH3-CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + HO2 <=> CH3-CH2F + O2""", ) entry( - index = 1237, + index = 1236, label = "CH2F-CHF + HO2 <=> CH2F-CH2F + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + HO2 <=> CH2F-CH2F + O2""", ) entry( - index = 1238, + index = 1237, label = "CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + HO2 <=> CH2F-CHF2 + O2""", ) entry( - index = 1239, + index = 1238, label = "CHF2-CH2 + HO2 <=> CH3-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + HO2 <=> CH3-CHF2 + O2""", ) entry( - index = 1240, + index = 1239, label = "CHF2-CHF + HO2 <=> CH2F-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + HO2 <=> CH2F-CHF2 + O2""", ) entry( - index = 1241, + index = 1240, label = "CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + HO2 <=> CHF2-CHF2 + O2""", ) entry( - index = 1242, + index = 1241, label = "CF3-CH2 + HO2 <=> CH3-CF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + HO2 <=> CH3-CF3 + O2""", ) entry( - index = 1243, + index = 1242, label = "CF3-CHF + HO2 <=> CH2F-CF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + HO2 <=> CH2F-CF3 + O2""", ) entry( - index = 1244, + index = 1243, label = "CF3-CF2 + HO2 <=> CHF2-CF3 + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + HO2 <=> CHF2-CF3 + O2""", ) entry( - index = 1245, + index = 1244, label = "CH3-CHF + CH2O <=> CH3-CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF + CH2O <=> CH3-CH2F + HCO""", ) entry( - index = 1246, + index = 1245, label = "CH3-CF2 + CH2O <=> CH3-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF2 + CH2O <=> CH3-CHF2 + HCO""", ) entry( - index = 1247, + index = 1246, label = "CH2F-CH2 + CH2O <=> CH3-CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2 + CH2O <=> CH3-CH2F + HCO""", ) entry( - index = 1248, + index = 1247, label = "CH2F-CHF + CH2O <=> CH2F-CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF + CH2O <=> CH2F-CH2F + HCO""", ) entry( - index = 1249, + index = 1248, label = "CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF2 + CH2O <=> CH2F-CHF2 + HCO""", ) entry( - index = 1250, + index = 1249, label = "CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CH2 + CH2O <=> CH3-CHF2 + HCO""", ) entry( - index = 1251, + index = 1250, label = "CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF + CH2O <=> CH2F-CHF2 + HCO""", ) entry( - index = 1252, + index = 1251, label = "CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF2 + CH2O <=> CHF2-CHF2 + HCO""", ) entry( - index = 1253, + index = 1252, label = "CF3-CH2 + CH2O <=> CH3-CF3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CH2 + CH2O <=> CH3-CF3 + HCO""", ) entry( - index = 1254, + index = 1253, label = "CF3-CHF + CH2O <=> CH2F-CF3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CHF + CH2O <=> CH2F-CF3 + HCO""", ) entry( - index = 1255, + index = 1254, label = "CF3-CF2 + CH2O <=> CHF2-CF3 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.8, Ea=(5900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + CH2O <=> CHF2-CF3 + HCO""", ) entry( - index = 1256, + index = 1255, label = "CH2:CHF <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.2e+15,'cm^3/(mol*s)'), n=1, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.2e+15,'cm^3/(mol*s)'), n=1, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF <=> C2H2 + HF""", ) entry( - index = 1257, + index = 1256, label = "CH2:CF2 <=> C2HF + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 <=> C2HF + HF""", ) entry( - index = 1258, + index = 1257, label = "CHF:CHF[Z] <=> C2HF + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] <=> C2HF + HF""", ) entry( - index = 1259, + index = 1258, label = "CHF:CF2 <=> C2F2 + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 <=> C2F2 + HF""", ) entry( - index = 1260, + index = 1259, label = "CH2* + CHF <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CHF <=> C2H2 + HF""", ) entry( - index = 1261, + index = 1260, label = "CH2* + CF2 <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CF2 <=> C2HF + HF""", ) entry( - index = 1262, + index = 1261, label = "CHF + CHF <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.702e+20,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CHF <=> C2HF + HF""", ) entry( - index = 1263, + index = 1262, label = "CHF + CF2 <=> C2F2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.51e+19,'cm^3/(mol*s)'), n=-2.12, Ea=(2380,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CF2 <=> C2F2 + HF""", ) entry( - index = 1264, + index = 1263, label = "CH2* + CHF <=> CH2:CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CHF""", ) entry( - index = 1265, + index = 1264, label = "CH2* + CF2 <=> CH2:CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CH2:CF2""", ) entry( - index = 1266, + index = 1265, label = "CHF + CHF <=> CHF:CHF[Z]", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CHF[Z]""", ) entry( - index = 1267, + index = 1266, label = "CHF + CF2 <=> CHF:CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(2830,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CF2 <=> CHF:CF2""", ) entry( - index = 1268, + index = 1267, label = "CH2* + CHF <=> CH2:CF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CHF <=> CH2:CF + H""", ) entry( - index = 1269, + index = 1268, label = "CH2* + CHF <=> CHF:CH[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CHF <=> CHF:CH[Z] + H""", ) entry( - index = 1270, + index = 1269, label = "CH2* + CF2 <=> CF2:CH + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.28e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2* + CF2 <=> CF2:CH + H""", ) entry( - index = 1271, + index = 1270, label = "CHF + CHF <=> CHF:CF[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CHF <=> CHF:CF[Z] + H""", ) entry( - index = 1272, + index = 1271, label = "CHF + CF2 <=> CF2:CF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.64e+07,'cm^3/(mol*s)'), n=1.56, Ea=(5740,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF + CF2 <=> CF2:CF + H""", ) entry( - index = 1273, + index = 1272, label = "CH2:CF + H <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + H <=> C2H2 + HF""", ) entry( - index = 1274, + index = 1273, label = "CHF:CH[Z] + H <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + H <=> C2H2 + HF""", ) entry( - index = 1275, + index = 1274, label = "CF2:CH + H <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CH + H <=> C2HF + HF""", ) entry( - index = 1276, + index = 1275, label = "CHF:CF[Z] + H <=> C2HF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + H <=> C2HF + HF""", ) entry( - index = 1277, + index = 1276, label = "CF2:CF + H <=> C2F2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.98e+20,'cm^3/(mol*s)'), n=-2.31, Ea=(1940,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + H <=> C2F2 + HF""", ) entry( - index = 1278, + index = 1277, label = "CH2:CF + H <=> CH2:CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + H <=> CH2:CHF""", ) entry( - index = 1279, + index = 1278, label = "CHF:CH[Z] + H <=> CH2:CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + H <=> CH2:CHF""", ) entry( - index = 1280, + index = 1279, label = "CF2:CH + H <=> CH2:CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CH + H <=> CH2:CF2""", ) entry( - index = 1281, + index = 1280, label = "CHF:CF[Z] + H <=> CHF:CHF[Z]", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + H <=> CHF:CHF[Z]""", ) entry( - index = 1282, + index = 1281, label = "CF2:CF + H <=> CHF:CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+34,'cm^3/(mol*s)'), n=-7.11, Ea=(5040,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + H <=> CHF:CF2""", ) entry( - index = 1283, + index = 1282, label = "CF2:CF2 <=> CF2 + CF2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF2 <=> CF2 + CF2""", ) entry( - index = 1284, + index = 1283, label = "CH2:CHF + H <=> CH2F-CH2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2F-CH2""", ) entry( - index = 1285, + index = 1284, label = "CH2:CHF + H <=> CH3-CHF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH3-CHF""", ) entry( - index = 1286, + index = 1285, label = "CH2:CF2 + H <=> CHF2-CH2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CHF2-CH2""", ) entry( - index = 1287, + index = 1286, label = "CH2:CF2 + H <=> CH3-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CH3-CF2""", ) entry( - index = 1288, + index = 1287, label = "CHF:CHF[Z] + H <=> CH2F-CHF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CH2F-CHF""", ) entry( - index = 1289, + index = 1288, label = "CHF:CF2 + H <=> CHF2-CHF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CHF2-CHF""", ) entry( - index = 1290, + index = 1289, label = "CHF:CF2 + H <=> CH2F-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CH2F-CF2""", ) entry( - index = 1291, + index = 1290, label = "CF2:CF2 + H <=> CHF2-CF2", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF2 + H <=> CHF2-CF2""", ) entry( - index = 1292, + index = 1291, label = "CH2:CHF + H <=> CHF:CH[Z] + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CHF:CH[Z] + H2""", ) entry( - index = 1293, + index = 1292, label = "CH2:CHF + H <=> CH2:CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + H <=> CH2:CF + H2""", ) entry( - index = 1294, + index = 1293, label = "CH2:CF2 + H <=> CF2:CH + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(670000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + H <=> CF2:CH + H2""", ) entry( - index = 1295, + index = 1294, label = "CHF:CHF[Z] + H <=> CHF:CF[Z] + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + H <=> CHF:CF[Z] + H2""", ) entry( - index = 1296, + index = 1295, label = "CHF:CF2 + H <=> CF2:CF + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(330000,'cm^3/(mol*s)'), n=2.53, Ea=(12241,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + H <=> CF2:CF + H2""", ) entry( - index = 1297, + index = 1296, label = "C2H4 + F <=> CH2:CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.52e+14,'cm^3/(mol*s)'), n=0, Ea=(1198,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.52e+14,'cm^3/(mol*s)'), n=0, Ea=(1198,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + F <=> CH2:CHF + H""", ) entry( - index = 1298, + index = 1297, label = "CH2:CHF + F <=> CH2:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CH2:CF2 + H""", ) entry( - index = 1299, + index = 1298, label = "CH2:CHF + F <=> CHF:CHF[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + F <=> CHF:CHF[Z] + H""", ) entry( - index = 1300, + index = 1299, label = "CHF:CHF[Z] + F <=> CHF:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + F <=> CHF:CF2 + H""", ) entry( - index = 1301, + index = 1300, label = "CHF:CF2 + F <=> CF2:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + F <=> CF2:CF2 + H""", ) entry( - index = 1302, + index = 1301, label = "CH2:CHF + O <=> CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1310,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH2F + HCO""", ) entry( - index = 1303, + index = 1302, label = "CHF:CHF[Z] + O <=> CH2F + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+09,'cm^3/(mol*s)'), n=1, Ea=(1590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + O <=> CH2F + CF:O""", ) entry( - index = 1304, + index = 1303, label = "CH2:CF2 + O <=> CHF2 + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1, Ea=(1490,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + O <=> CHF2 + HCO""", ) entry( - index = 1305, + index = 1304, label = "CHF:CF2 + O <=> CHF2 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+09,'cm^3/(mol*s)'), n=1, Ea=(1150,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF2 + CF:O""", ) entry( - index = 1306, + index = 1305, label = "CHF:CF2 + O <=> CF2 + CHF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CF2 + CHF:O""", ) entry( - index = 1307, + index = 1306, label = "CHF:CF2 + O <=> CHF + CF2:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=2, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + O <=> CHF + CF2:O""", ) entry( - index = 1308, + index = 1307, label = "CF2:CF2 + O <=> CF2 + CF2:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.9e+09,'cm^3/(mol*s)'), n=1, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF2 + O <=> CF2 + CF2:O""", ) entry( - index = 1309, + index = 1308, label = "CH2:CHF + O <=> CH3 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.3e+09,'cm^3/(mol*s)'), n=1, Ea=(2300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + O <=> CH3 + CF:O""", ) entry( - index = 1310, + index = 1309, label = "CH2:CHF + OH <=> CHF:CH[Z] + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + OH <=> CHF:CH[Z] + H2O""", ) entry( - index = 1311, + index = 1310, label = "CH2:CHF + OH <=> CH2:CF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CHF + OH <=> CH2:CF + H2O""", ) entry( - index = 1312, + index = 1311, label = "CHF:CHF[Z] + OH <=> CHF:CF[Z] + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CHF[Z] + OH <=> CHF:CF[Z] + H2O""", ) entry( - index = 1313, + index = 1312, label = "CH2:CF2 + OH <=> CF2:CH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF2 + OH <=> CF2:CH + H2O""", ) entry( - index = 1314, + index = 1313, label = "CHF:CF2 + OH <=> CF2:CF + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:CF + H2O""", ) entry( - index = 1315, + index = 1314, label = "CHF:CF2 + OH <=> CF2:O + CH2F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CF2:O + CH2F""", ) entry( - index = 1316, + index = 1315, label = "CHF:CF2 + OH <=> CHF:O + CHF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+06,'cm^3/(mol*s)'), n=2, Ea=(2850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF2 + OH <=> CHF:O + CHF2""", ) entry( - index = 1317, + index = 1316, label = "CH2:CF + O2 <=> CH2O + CF:O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + O2 <=> CH2O + CF:O""", ) entry( - index = 1318, + index = 1317, label = "CHF:CH[Z] + O2 <=> CHF:O + HCO", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + O2 <=> CHF:O + HCO""", ) entry( - index = 1319, + index = 1318, label = "CHF:CF[Z] + O2 <=> CHF:O + CF:O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + O2 <=> CHF:O + CF:O""", ) entry( - index = 1320, + index = 1319, label = "CF2:CH + O2 <=> CF2:O + HCO", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CH + O2 <=> CF2:O + HCO""", ) entry( - index = 1321, + index = 1320, label = "CF2:CF + O2 <=> CF2:O + CF:O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(4.48e+26,'cm^3/(mol*s)'), n=-4.55, Ea=(5480,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.05e+38,'cm^3/(mol*s)'), n=-8.22, Ea=(7030,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + O2 <=> CF2:O + CF:O""", ) entry( - index = 1322, + index = 1321, label = "CH2:CF + O <=> CH2CO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + O <=> CH2CO + F""", ) entry( - index = 1323, + index = 1322, label = "CHF:CH[Z] + O <=> CHFCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + O <=> CHFCO + H""", ) entry( - index = 1324, + index = 1323, label = "CHF:CF[Z] + O <=> CHFCO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + O <=> CHFCO + F""", ) entry( - index = 1325, + index = 1324, label = "CF2:CH + O <=> CF2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CH + O <=> CF2CO + H""", ) entry( - index = 1326, + index = 1325, label = "CF2:CF + O <=> CF2CO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + O <=> CF2CO + F""", ) entry( - index = 1327, + index = 1326, label = "CH2:CF + OH <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH2CO + HF""", ) entry( - index = 1328, + index = 1327, label = "CHF:CH[Z] + OH <=> CH2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2CO + HF""", ) entry( - index = 1329, + index = 1328, label = "CHF:CF[Z] + OH <=> CHFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CHFCO + HF""", ) entry( - index = 1330, + index = 1329, label = "CF2:CF + OH <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CF2CO + HF""", ) entry( - index = 1331, + index = 1330, label = "CH2:CF + OH <=> CH3 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + OH <=> CH3 + CF:O""", ) entry( - index = 1332, + index = 1331, label = "CHF:CH[Z] + OH <=> CH2F + HCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CH[Z] + OH <=> CH2F + HCO""", ) entry( - index = 1333, + index = 1332, label = "CHF:CF[Z] + OH <=> CH2F + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + OH <=> CH2F + CF:O""", ) entry( - index = 1334, + index = 1333, label = "CF2:CF + OH <=> CHF2 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + OH <=> CHF2 + CF:O""", ) entry( - index = 1335, + index = 1334, label = "C2HF + H <=> CH2:CF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + H <=> CH2:CF""", ) entry( - index = 1336, + index = 1335, label = "C2HF + H <=> CHF:CH[Z]", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + H <=> CHF:CH[Z]""", ) entry( - index = 1337, + index = 1336, label = "C2F2 + H <=> CHF:CF[Z]", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={'O': 5.0, 'O=C=O': 3.0, '[C-]#[O+]': 2.0, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F2 + H <=> CHF:CF[Z]""", ) entry( - index = 1338, + index = 1337, label = "C2HF + O <=> CFCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + O <=> CFCO + H""", ) entry( - index = 1339, + index = 1338, label = "C2F2 + O <=> CFCO + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(1900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F2 + O <=> CFCO + F""", ) entry( - index = 1340, + index = 1339, label = "C2HF + OH <=> CHFCO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + OH <=> CHFCO + H""", ) entry( - index = 1341, + index = 1340, label = "C2HF + OH <=> CH2F + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + OH <=> CH2F + CO""", ) entry( - index = 1342, + index = 1341, label = "C2HF + OH <=> HCCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2HF + OH <=> HCCO + HF""", ) entry( - index = 1343, + index = 1342, label = "C2F2 + OH <=> CF2CO + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F2 + OH <=> CF2CO + H""", ) entry( - index = 1344, + index = 1343, label = "C2F2 + OH <=> CFCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4, Ea=(-2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2F2 + OH <=> CFCO + HF""", ) entry( - index = 1345, + index = 1344, label = "CH2F + CH2 <=> CH2:CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2 <=> CH2:CHF + H""", ) entry( - index = 1346, + index = 1345, label = "CH2F + CH2 <=> C2H4 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2 <=> C2H4 + F""", ) entry( - index = 1347, + index = 1346, label = "CHF2 + CH2 <=> CH2:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CF2 + H""", ) entry( - index = 1348, + index = 1347, label = "CHF2 + CH2 <=> CH2:CHF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CH2 <=> CH2:CHF + F""", ) entry( - index = 1349, + index = 1348, label = "CF3 + CH2 <=> CH2:CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CH2 <=> CH2:CF2 + F""", ) entry( - index = 1350, + index = 1349, label = "CH2F + CH2* <=> CH2:CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2* <=> CH2:CHF + H""", ) entry( - index = 1351, + index = 1350, label = "CH2F + CH2* <=> C2H4 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CH2* <=> C2H4 + F""", ) entry( - index = 1352, + index = 1351, label = "CHF2 + CH2* <=> CH2:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CH2* <=> CH2:CF2 + H""", ) entry( - index = 1353, + index = 1352, label = "CHF2 + CH2* <=> CH2:CHF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CH2* <=> CH2:CHF + F""", ) entry( - index = 1354, + index = 1353, label = "CF3 + CH2* <=> CH2:CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CH2* <=> CH2:CF2 + F""", ) entry( - index = 1355, + index = 1354, label = "CH3 + CHF <=> CH2:CHF + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CHF <=> CH2:CHF + H""", ) entry( - index = 1356, + index = 1355, label = "CH2F + CHF <=> CHF:CHF[Z] + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF <=> CHF:CHF[Z] + H""", ) entry( - index = 1357, + index = 1356, label = "CH2F + CHF <=> CH2:CHF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CHF <=> CH2:CHF + F""", ) entry( - index = 1358, + index = 1357, label = "CHF2 + CHF <=> CHF:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CF2 + H""", ) entry( - index = 1359, + index = 1358, label = "CHF2 + CHF <=> CHF:CHF[Z] + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CHF <=> CHF:CHF[Z] + F""", ) entry( - index = 1360, + index = 1359, label = "CF3 + CHF <=> CHF:CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 + CHF <=> CHF:CF2 + F""", ) entry( - index = 1361, + index = 1360, label = "CH3 + CF2 <=> CH2:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + CF2 <=> CH2:CF2 + H""", ) entry( - index = 1362, + index = 1361, label = "CH2F + CF2 <=> CH2:CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F + CF2 <=> CH2:CF2 + F""", ) entry( - index = 1363, + index = 1362, label = "CHF2 + CF2 <=> CF2:CF2 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CF2:CF2 + H""", ) entry( - index = 1364, + index = 1363, label = "CHF2 + CF2 <=> CHF:CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2 + CF2 <=> CHF:CF2 + F""", ) entry( - index = 1365, + index = 1364, label = "CHFCO + H <=> CH2F + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(3428,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCO + H <=> CH2F + CO""", ) entry( - index = 1366, + index = 1365, label = "CHFCO + H <=> CFCO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCO + H <=> CFCO + H2""", ) entry( - index = 1367, + index = 1366, label = "CHFCO + O <=> CHF:O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCO + O <=> CHF:O + CO""", ) entry( - index = 1368, + index = 1367, label = "CF2CO + O <=> CF2:O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2CO + O <=> CF2:O + CO""", ) entry( - index = 1369, + index = 1368, label = "CHFCO + OH <=> CFCO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHFCO + OH <=> CFCO + H2O""", ) entry( - index = 1370, + index = 1369, label = "CFCO + H <=> CHF + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCO + H <=> CHF + CO""", ) entry( - index = 1371, + index = 1370, label = "CFCO + O <=> CF:O + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCO + O <=> CF:O + CO""", ) entry( - index = 1372, + index = 1371, label = "HCCO + F <=> CHF + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCCO + F <=> CHF + CO""", ) entry( - index = 1373, + index = 1372, label = "CFCO + F <=> CF2 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CFCO + F <=> CF2 + CO""", ) entry( - index = 1374, + index = 1373, label = "CH4 + F <=> CH3 + HF", degeneracy = 1.0, - allow_max_rate_violation=True, - kinetics = Arrhenius(A=(1.33e+14,'cm^3/(mol*s)'), n=0.5, Ea=(700,'cal/mol'), T0=(1,'K')), + allow_max_rate_violation = True, + kinetics = Arrhenius(A=(1.33e+14,'cm^3/(mol*s)'), n=0.5, Ea=(700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + F <=> CH3 + HF""", ) entry( - index = 1375, + index = 1374, label = "CH3F + F <=> CH2F + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.35e+14,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3F + F <=> CH2F + HF""", ) entry( - index = 1376, + index = 1375, label = "CH2F2 + F <=> CHF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(1850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(1850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F2 + F <=> CHF2 + HF""", ) entry( - index = 1377, + index = 1376, label = "CHF3 + F <=> CF3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF3 + F <=> CF3 + HF""", ) entry( - index = 1378, + index = 1377, label = "CH3OH + F <=> CH3O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.62e+09,'cm^3/(mol*s)'), n=1.44, Ea=(-205,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + F <=> CH3O + HF""", ) entry( - index = 1379, + index = 1378, label = "CH3OH + F <=> CH2OH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.62e+07,'cm^3/(mol*s)'), n=1.97, Ea=(-300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3OH + F <=> CH2OH + HF""", ) entry( - index = 1380, + index = 1379, label = "CH2O + F <=> HCO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2O + F <=> HCO + HF""", ) entry( - index = 1381, + index = 1380, label = "CHF:O + F <=> CF:O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.65e+13,'cm^3/(mol*s)'), n=0, Ea=(1800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:O + F <=> CF:O + HF""", ) entry( - index = 1382, + index = 1381, label = "CH3O + F <=> CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3O + F <=> CH2O + HF""", ) entry( - index = 1383, + index = 1382, label = "HCO + F <=> CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is HCO + F <=> CO + HF""", ) entry( - index = 1384, + index = 1383, label = "C2H6 + F <=> C2H5 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H6 + F <=> C2H5 + HF""", ) entry( - index = 1385, + index = 1384, label = "CH3-CH2F + F <=> CH2F-CH2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH2F-CH2 + HF""", ) entry( - index = 1386, + index = 1385, label = "CH3-CHF2 + F <=> CHF2-CH2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CHF2-CH2 + HF""", ) entry( - index = 1387, + index = 1386, label = "CH3-CF3 + F <=> CF3-CH2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CF3 + F <=> CF3-CH2 + HF""", ) entry( - index = 1388, + index = 1387, label = "CH3-CH2F + F <=> CH3-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CH2F + F <=> CH3-CHF + HF""", ) entry( - index = 1389, + index = 1388, label = "CH2F-CH2F + F <=> CH2F-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CH2F + F <=> CH2F-CHF + HF""", ) entry( - index = 1390, + index = 1389, label = "CH2F-CHF2 + F <=> CHF2-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.3e+14,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CHF2-CHF + HF""", ) entry( - index = 1391, + index = 1390, label = "CH2F-CF3 + F <=> CF3-CHF + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CF3 + F <=> CF3-CHF + HF""", ) entry( - index = 1392, + index = 1391, label = "CH3-CHF2 + F <=> CH3-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3-CHF2 + F <=> CH3-CF2 + HF""", ) entry( - index = 1393, + index = 1392, label = "CH2F-CHF2 + F <=> CH2F-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2F-CHF2 + F <=> CH2F-CF2 + HF""", ) entry( - index = 1394, + index = 1393, label = "CHF2-CHF2 + F <=> CHF2-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(1200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CHF2 + F <=> CHF2-CF2 + HF""", ) entry( - index = 1395, + index = 1394, label = "CHF2-CF3 + F <=> CF3-CF2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF2-CF3 + F <=> CF3-CF2 + HF""", ) entry( - index = 1396, + index = 1395, label = "C2H4 + F <=> C2H3 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + F <=> C2H3 + HF""", ) entry( - index = 1397, + index = 1396, label = "CF2:CF2 + F <=> CF3 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF2 + F <=> CF3 + CF2""", ) entry( - index = 1398, + index = 1397, label = "C2H2 + F <=> C2H + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.2e+13,'cm^3/(mol*s)'), n=0, Ea=(19700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.2e+13,'cm^3/(mol*s)'), n=0, Ea=(19700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H2 + F <=> C2H + HF""", ) entry( - index = 1399, + index = 1398, label = "C2H3 + F <=> C2H2 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H3 + F <=> C2H2 + HF""", ) entry( - index = 1400, + index = 1399, label = "CHF:CF[Z] + F <=> CHF + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHF:CF[Z] + F <=> CHF + CF2""", ) entry( - index = 1401, + index = 1400, label = "CF2:CF + F <=> CF2 + CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF + F <=> CF2 + CF2""", ) entry( - index = 1402, + index = 1401, label = "CF3CO <=> CF3 + CO", degeneracy = 1.0, - kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={}), + kinetics = Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), efficiencies={}), shortDesc = """The chemkin file reaction is CF3CO <=> CF3 + CO""", ) entry( - index = 1403, + index = 1402, label = "CF3CHO + H <=> CF3CO + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4200,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + H <=> CF3CO + H2""", ) entry( - index = 1404, + index = 1403, label = "CF3CHO + OH <=> CF3CO + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + OH <=> CF3CO + H2O""", ) entry( - index = 1405, + index = 1404, label = "CF3CHO + O <=> CF3CO + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + O <=> CF3CO + OH""", ) entry( - index = 1406, + index = 1405, label = "CF3CHO + CH3 <=> CF3CO + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(7400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + CH3 <=> CF3CO + CH4""", ) entry( - index = 1407, + index = 1406, label = "CF3CHO + CF3 <=> CHF3 + CF3CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(8400,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + CF3 <=> CHF3 + CF3CO""", ) entry( - index = 1408, + index = 1407, label = "CF3CHO <=> CF2CO + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO <=> CF2CO + HF""", ) entry( - index = 1409, + index = 1408, label = "CF3CHO + F <=> CF3CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO + F <=> CF3CO + HF""", ) entry( - index = 1410, + index = 1409, label = "CF3CHO <=> CF3 + HCO", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHO <=> CF3 + HCO""", ) entry( - index = 1411, + index = 1410, label = "CF3COF + H <=> CF3CO + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COF + H <=> CF3CO + HF""", ) entry( - index = 1412, + index = 1411, label = "CF3COF <=> CF3 + CF:O", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 9.0, 'O=C=O': 2.0, '[C-]#[O+]': 1.5}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COF <=> CF3 + CF:O""", ) entry( - index = 1413, + index = 1412, label = "CF3COF + CF3 <=> CF3CO + CF4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COF + CF3 <=> CF3CO + CF4""", ) entry( - index = 1414, + index = 1413, label = "CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(14000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COF + CF3-CF2 <=> CF3CO + CF3-CF3""", ) entry( - index = 1415, + index = 1414, label = "CF3-CF3 + CF3 <=> CF4 + CF3-CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(11300,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF3 + CF3 <=> CF4 + CF3-CF2""", ) entry( - index = 1416, + index = 1415, label = "CF3CO + F <=> CF3 + CF:O", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CO + F <=> CF3 + CF:O""", ) entry( - index = 1417, + index = 1416, label = "CF3CO + F <=> CF4 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CO + F <=> CF4 + CO""", ) entry( - index = 1418, + index = 1417, label = "CF3 <=> CF2 + F", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={'C': 2.0, 'CC': 3.0, 'CF': 6.0, 'F': 2.0, 'FC(F)F': 6.0, 'FCF': 6.0, 'O': 6.0, 'O=C=O': 2.0, '[Ar]': 0.7, '[C-]#[O+]': 1.5, '[H][H]': 2.0}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3 <=> CF2 + F""", ) entry( - index = 1419, + index = 1418, label = "CF3-CF2 <=> CF2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56240,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 <=> CF2 + CF3""", ) entry( - index = 1420, + index = 1419, label = "CF4 + CH3 <=> CH3F + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(96400,'cm^3/(mol*s)'), n=2.41, Ea=(26130,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(96400,'cm^3/(mol*s)'), n=2.41, Ea=(26130,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF4 + CH3 <=> CH3F + CF3""", ) entry( - index = 1421, + index = 1420, label = "CF3-CF2 + F <=> CF3 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.16e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3-CF2 + F <=> CF3 + CF3""", ) entry( - index = 1422, + index = 1421, label = "CF3O + CO <=> CO2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.13e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3O + CO <=> CO2 + CF3""", ) entry( - index = 1423, + index = 1422, label = "CF:O + CF2 <=> CF3 + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + CF2 <=> CF3 + CO""", ) entry( - index = 1424, + index = 1423, label = "CF + CF <=> C2F2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + CF <=> C2F2""", ) entry( - index = 1425, + index = 1424, label = "CF2:CF2 + F <=> CF3-CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2:CF2 + F <=> CF3-CF2""", ) entry( - index = 1426, + index = 1425, label = "F + F <=> F2", degeneracy = 1.0, - kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.68e+10,'cm^6/(mol^2*s)'), n=1, Ea=(6339,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = ThirdBody(arrheniusLow=Arrhenius(A=(9.68e+10,'cm^6/(mol^2*s)'), n=1, Ea=(6339,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F + F <=> F2""", ) entry( - index = 1427, + index = 1426, label = "F2 + H <=> F + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.9e+09,'cm^3/(mol*s)'), n=1.4, Ea=(1330,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F2 + H <=> F + HF""", ) entry( - index = 1428, + index = 1427, label = "F2 + CF3 <=> CF4 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.65e+12,'cm^3/(mol*s)'), n=0, Ea=(2500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F2 + CF3 <=> CF4 + F""", ) entry( - index = 1429, + index = 1428, label = "CH3 + F2 <=> CH3F + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(1100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3 + F2 <=> CH3F + F""", ) entry( - index = 1430, + index = 1429, label = "CF2 + F2 <=> CF3 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF2 + F2 <=> CF3 + F""", ) entry( - index = 1431, + index = 1430, label = "CF:O + F2 <=> CF2:O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF:O + F2 <=> CF2:O + F""", ) entry( - index = 1432, + index = 1431, label = "H2 + F2 <=> HF + F + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.44e+12,'cm^3/(mol*s)'), n=0, Ea=(19790,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is H2 + F2 <=> HF + F + H""", ) entry( - index = 1433, + index = 1432, label = "F2 + CO <=> CF:O + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.7e+11,'cm^3/(mol*s)'), n=0, Ea=(13500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F2 + CO <=> CF:O + F""", ) entry( - index = 1434, + index = 1433, label = "C + F2 <=> CF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.7e+12,'cm^3/(mol*s)'), n=0, Ea=(1500,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C + F2 <=> CF + F""", ) entry( - index = 1435, + index = 1434, label = "CF + F2 <=> CF2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF + F2 <=> CF2 + F""", ) entry( - index = 1436, + index = 1435, label = "C2H4 + F2 <=> CH2F-CH2 + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.8e+10,'cm^3/(mol*s)'), n=0, Ea=(4590,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H4 + F2 <=> CH2F-CH2 + F""", ) entry( - index = 1437, + index = 1436, label = "CH4 + F2 <=> CH3 + HF + F", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(11230,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH4 + F2 <=> CH3 + HF + F""", ) entry( - index = 1438, + index = 1437, label = "OH + F2 <=> HF + F + O", degeneracy = 1.0, - kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(9000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is OH + F2 <=> HF + F + O""", ) entry( - index = 1439, + index = 1438, label = "CF3CHCH2 + OH <=> CF3COCH3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CF3COCH3 + H""", ) entry( - index = 1440, + index = 1439, label = "CF3CHCH2 + H <=> C2H4 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHCH2 + H <=> C2H4 + CF3""", ) entry( - index = 1441, + index = 1440, label = "CF3CHCH2 + H <=> CF3CCH2 + H2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHCH2 + H <=> CF3CCH2 + H2""", ) entry( - index = 1442, + index = 1441, label = "CF3CHCH2 + O <=> CH3CO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHCH2 + O <=> CH3CO + CF3""", ) entry( - index = 1443, + index = 1442, label = "CF3CHCH2 + OH <=> CH3CHO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHCH2 + OH <=> CH3CHO + CF3""", ) entry( - index = 1444, + index = 1443, label = "CF3CHCH2 + CH3 <=> C3H6 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(11850,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CHCH2 + CH3 <=> C3H6 + CF3""", ) entry( - index = 1445, + index = 1444, label = "CF3CCH + H <=> CF3CCH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH + H <=> CF3CCH2""", ) entry( - index = 1446, + index = 1445, label = "CF3CCH2 <=> C2H2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(37000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 <=> C2H2 + CF3""", ) entry( - index = 1447, + index = 1446, label = "CF3CCH2 + O2 <=> CF3CCH + HO2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 + O2 <=> CF3CCH + HO2""", ) entry( - index = 1448, + index = 1447, label = "CF3CCH2 + H <=> C2H3 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 + H <=> C2H3 + CF3""", ) entry( - index = 1449, + index = 1448, label = "CF3CCH2 + O <=> CH2CO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CH2CO + CF3""", ) entry( - index = 1450, + index = 1449, label = "CF3CCH2 + O <=> CF3CCH + OH", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 + O <=> CF3CCH + OH""", ) entry( - index = 1451, + index = 1450, label = "CF3CCH2 + OH <=> CH2CO + CF3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CH2CO + CF3 + H""", ) entry( - index = 1452, + index = 1451, label = "CF3CCH2 + OH <=> CF3CCH + H2O", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 + OH <=> CF3CCH + H2O""", ) entry( - index = 1453, + index = 1452, label = "CF3CCH2 + CH3 <=> CH3CCH2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH2 + CH3 <=> CH3CCH2 + CF3""", ) entry( - index = 1454, + index = 1453, label = "CF3CCH + H <=> C2H2 + CF3", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.72e+12,'cm^3/(mol*s)'), n=1.74, Ea=(7700,'cal/mol'), T0=(1,'K'))]), + allow_max_rate_violation = True, + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.72e+12,'cm^3/(mol*s)'), n=1.74, Ea=(7700,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH + H <=> C2H2 + CF3""", - allow_max_rate_violation=True, ) entry( - index = 1455, + index = 1454, label = "CF3CCH + O <=> HCCO + CF3", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(2010,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(2010,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH + O <=> HCCO + CF3""", ) entry( - index = 1456, + index = 1455, label = "CF3CCH + OH <=> CH2CO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH + OH <=> CH2CO + CF3""", ) entry( - index = 1457, + index = 1456, label = "CF3CCH + CH3 <=> pC3H4 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(9560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH + CH3 <=> pC3H4 + CF3""", ) entry( - index = 1458, + index = 1457, label = "CH3CO + CF3 <=> CF3COCH3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CO + CF3 <=> CF3COCH3""", ) entry( - index = 1459, + index = 1458, label = "CF3COCH3 + H <=> CH2CO + H2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6e+14,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COCH3 + H <=> CH2CO + H2 + CF3""", ) entry( - index = 1460, + index = 1459, label = "CF3COCH3 + OH <=> CH2CO + H2O + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COCH3 + OH <=> CH2CO + H2O + CF3""", ) entry( - index = 1461, + index = 1460, label = "CF3COCH3 + F <=> HF + CH2CO + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3COCH3 + F <=> HF + CH2CO + CF3""", ) entry( - index = 1462, + index = 1461, label = "CF3CCH + F <=> CF3 + C2HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH + F <=> CF3 + C2HF""", ) entry( - index = 1463, + index = 1462, label = "C3H8 + F <=> nC3H7 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + F <=> nC3H7 + HF""", ) entry( - index = 1464, + index = 1463, label = "C3H8 + F <=> iC3H7 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + F <=> iC3H7 + HF""", ) entry( - index = 1465, + index = 1464, label = "C3H8 + CF3 <=> nC3H7 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0, Ea=(8540,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> nC3H7 + CHF3""", ) entry( - index = 1466, + index = 1465, label = "C3H8 + CF3 <=> iC3H7 + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(6520,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CF3 <=> iC3H7 + CHF3""", ) entry( - index = 1467, + index = 1466, label = "C3H8 + CF3-CF2 <=> nC3H7 + CHF2-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.9e+11,'cm^3/(mol*s)'), n=0, Ea=(7800,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> nC3H7 + CHF2-CF3""", ) entry( - index = 1468, + index = 1467, label = "C3H8 + CF3-CF2 <=> iC3H7 + CHF2-CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(6100,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C3H8 + CF3-CF2 <=> iC3H7 + CHF2-CF3""", ) entry( - index = 1469, + index = 1468, label = "C2H5OH + F <=> CH3CH2O + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + F <=> CH3CH2O + HF""", ) entry( - index = 1470, + index = 1469, label = "C2H5OH + F <=> CH3CHOH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + F <=> CH3CHOH + HF""", ) entry( - index = 1471, + index = 1470, label = "C2H5OH + F <=> C2H4OH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + F <=> C2H4OH + HF""", ) entry( - index = 1472, + index = 1471, label = "C2H5OH + CF3 <=> CH3CHOH + CHF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4e+11,'cm^3/(mol*s)'), n=0, Ea=(9700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C2H5OH + CF3 <=> CH3CHOH + CHF3""", ) entry( - index = 1473, + index = 1472, label = "C4H10 + F <=> pC4H9 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.89e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.89e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + F <=> pC4H9 + HF""", ) entry( - index = 1474, + index = 1473, label = "C4H10 + F <=> sC4H9 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.68e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.68e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is C4H10 + F <=> sC4H9 + HF""", ) entry( - index = 1475, + index = 1474, label = "iC4H10 + F <=> iC4H9 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.07e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.07e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + F <=> iC4H9 + HF""", ) entry( - index = 1476, + index = 1475, label = "iC4H10 + F <=> tC4H9 + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.75e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.75e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is iC4H10 + F <=> tC4H9 + HF""", ) entry( - index = 1477, + index = 1476, label = "CH2:CF + CF3 <=> CH2CFCF3", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.812e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.526e+18,'cm^6/(mol^2*s)'), n=-14.527, Ea=(9004,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(6.812e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.526e+18,'cm^6/(mol^2*s)'), n=-14.527, Ea=(9004,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + CF3 <=> CH2CFCF3""", ) entry( - index = 1478, + index = 1477, label = "CH2CFCF3 <=> CF3CCH + HF", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.568e+10,'s^-1'), n=1.209, Ea=(79606,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.663e+47,'cm^3/(mol*s)'), n=-15.43, Ea=(88107,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.568e+10,'s^-1'), n=1.209, Ea=(79606,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.663e+47,'cm^3/(mol*s)'), n=-15.43, Ea=(88107,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 <=> CF3CCH + HF""", ) entry( - index = 1479, + index = 1478, label = "CH2:CF + CF3 <=> CF3CCH + HF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.18e+13,'cm^3/(mol*s)'), n=0, Ea=(5880,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.18e+13,'cm^3/(mol*s)'), n=0, Ea=(5880,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2:CF + CF3 <=> CF3CCH + HF""", ) entry( - index = 1480, + index = 1479, label = "CH2CFCF3 + H <=> E-CHCFCF3 + H2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.197e+14,'cm^3/(mol*s)'), n=0, Ea=(20230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.188e+13,'cm^3/(mol*s)'), n=0, Ea=(21367,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(2.197e+14,'cm^3/(mol*s)'), n=0, Ea=(20230,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.188e+13,'cm^3/(mol*s)'), n=0, Ea=(21367,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> E-CHCFCF3 + H2""", ) entry( - index = 1481, + index = 1480, label = "CH2CFCF3 + F <=> E-CHCFCF3 + HF", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.363e+13,'cm^3/(mol*s)'), n=0, Ea=(3498,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.319e+13,'cm^3/(mol*s)'), n=0, Ea=(4207,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.363e+13,'cm^3/(mol*s)'), n=0, Ea=(3498,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.319e+13,'cm^3/(mol*s)'), n=0, Ea=(4207,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + F <=> E-CHCFCF3 + HF""", ) entry( - index = 1482, + index = 1481, label = "CH2CFCF3 + CH3 <=> E-CHCFCF3 + CH4", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.898e+13,'cm^3/(mol*s)'), n=0, Ea=(20905,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.078e+12,'cm^3/(mol*s)'), n=0, Ea=(21617,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.898e+13,'cm^3/(mol*s)'), n=0, Ea=(20905,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.078e+12,'cm^3/(mol*s)'), n=0, Ea=(21617,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + CH3 <=> E-CHCFCF3 + CH4""", ) entry( - index = 1483, + index = 1482, label = "CH2CFCF3 + CF3 <=> E-CHCFCF3 + CHF3", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.181e+12,'cm^3/(mol*s)'), n=0, Ea=(18063,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.041e+12,'cm^3/(mol*s)'), n=0, Ea=(18285,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(6.181e+12,'cm^3/(mol*s)'), n=0, Ea=(18063,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.041e+12,'cm^3/(mol*s)'), n=0, Ea=(18285,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + CF3 <=> E-CHCFCF3 + CHF3""", ) entry( - index = 1484, + index = 1483, label = "CH2CFCF3 + O <=> E-CHCFCF3 + OH", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.204e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8959,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.204e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8959,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(1.204e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8959,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.204e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8959,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> E-CHCFCF3 + OH""", ) entry( - index = 1485, + index = 1484, label = "CH2CFCF3 + OH <=> E-CHCFCF3 + H2O", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(9.835e+13,'cm^3/(mol*s)'), n=0, Ea=(9357,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.651e+13,'cm^3/(mol*s)'), n=0, Ea=(10897,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(9.835e+13,'cm^3/(mol*s)'), n=0, Ea=(9357,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.651e+13,'cm^3/(mol*s)'), n=0, Ea=(10897,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> E-CHCFCF3 + H2O""", ) entry( - index = 1486, + index = 1485, label = "CH2CFCF3 + O2 <=> E-CHCFCF3 + HO2", degeneracy = 1.0, duplicate = True, - kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.58e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.58e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K'))]), + kinetics = MultiArrhenius(arrhenius=[Arrhenius(A=(3.58e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.58e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K'))], Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + O2 <=> E-CHCFCF3 + HO2""", ) -# entry( -# index = 1487, -# label = "Z-CHCFCF3 <=> E-CHCFCF3", -# degeneracy = 1.0, -# kinetics = Arrhenius(A=(6.552e+09,'s^-1'), n=-0.654, Ea=(129,'cal/mol'), T0=(1,'K')), -# shortDesc = """The chemkin file reaction is Z-CHCFCF3 <=> E-CHCFCF3""", -# ) - entry( - index = 1488, + index = 1486, label = "E-CHCFCF3 <=> F + CF3CCH", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.404e+10,'s^-1'), n=0, Ea=(36700,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.404e+10,'s^-1'), n=0, Ea=(36700,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is Z-CHCFCF3 <=> F + CF3CCH""", - longDesc = "Z-CHCFCF3 changed to E-CHCFCF3", + longDesc = +""" +Z-CHCFCF3 changed to E-CHCFCF3 +""", ) entry( - index = 1489, + index = 1487, label = "E-CHCFCF3 <=> C2HF + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.246e+10,'s^-1'), n=0, Ea=(38356,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.246e+10,'s^-1'), n=0, Ea=(38356,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is E-CHCFCF3 <=> C2HF + CF3""", ) entry( - index = 1490, + index = 1488, label = "E-CHCFCF3 + O <=> CHOCFCF3", degeneracy = 1.0, duplicate = True, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.581e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.775e+31,'cm^6/(mol^2*s)'), n=-17.096, Ea=(9613,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.581e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.775e+31,'cm^6/(mol^2*s)'), n=-17.096, Ea=(9613,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is E-CHCFCF3 + O <=> CHOCFCF3""", ) entry( - index = 1491, + index = 1489, label = "E-CHCFCF3 + O <=> CHOCFCF3", degeneracy = 1.0, duplicate = True, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.581e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.955e+31,'cm^6/(mol^2*s)'), n=-17.107, Ea=(9405,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(2.581e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.955e+31,'cm^6/(mol^2*s)'), n=-17.107, Ea=(9405,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is Z-CHCFCF3 + O <=> CHOCFCF3""", - longDesc = "Z-CHCFCF3 changed to E-CHCFCF3", + longDesc = +""" +Z-CHCFCF3 changed to E-CHCFCF3 +""", ) entry( - index = 1492, + index = 1490, label = "CH2CFCF3 + H <=> CH3CFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.635e+12,'cm^3/(mol*s)'), n=0, Ea=(588,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.635e+12,'cm^3/(mol*s)'), n=0, Ea=(588,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> CH3CFCF3""", ) entry( - index = 1493, + index = 1491, label = "CH3CFCF3 + O <=> CH3COFCF3", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.704e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.389e+39,'cm^6/(mol^2*s)'), n=-19.805, Ea=(12618,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(1.704e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.389e+39,'cm^6/(mol^2*s)'), n=-19.805, Ea=(12618,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CFCF3 + O <=> CH3COFCF3""", ) entry( - index = 1494, + index = 1492, label = "CH3COFCF3 <=> CH3 + CF3COF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.128e+07,'s^-1'), n=0, Ea=(5919,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.128e+07,'s^-1'), n=0, Ea=(5919,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COFCF3 <=> CH3 + CF3COF""", ) entry( - index = 1495, + index = 1493, label = "CH3COFCF3 <=> CF3 + CH3COF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.982e+09,'s^-1'), n=0, Ea=(4542,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.982e+09,'s^-1'), n=0, Ea=(4542,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3COFCF3 <=> CF3 + CH3COF""", ) entry( - index = 1496, + index = 1494, label = "CH3CFCF3 + O <=> CH3 + CF3COF", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.36e+11,'cm^3/(mol*s)'), n=-0.38, Ea=(1517,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.36e+11,'cm^3/(mol*s)'), n=-0.38, Ea=(1517,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CFCF3 + O <=> CH3 + CF3COF""", ) entry( - index = 1497, + index = 1495, label = "CH3CFCF3 + O <=> CF3 + CH3COF", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.22e+15,'cm^3/(mol*s)'), n=-0.568, Ea=(1637,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.22e+15,'cm^3/(mol*s)'), n=-0.568, Ea=(1637,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CFCF3 + O <=> CF3 + CH3COF""", ) entry( - index = 1498, + index = 1496, label = "CH2CFCF3 + H <=> CH2CHFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(9.154e+09,'cm^3/(mol*s)'), n=0, Ea=(128,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(9.154e+09,'cm^3/(mol*s)'), n=0, Ea=(128,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> CH2CHFCF3""", ) entry( - index = 1499, + index = 1497, label = "CH3CFCF3 <=> CH2CHFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.465e+11,'s^-1'), n=0, Ea=(44130,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.465e+11,'s^-1'), n=0, Ea=(44130,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH3CFCF3 <=> CH2CHFCF3""", ) entry( - index = 1500, + index = 1498, label = "CH2CHFCF3 <=> CH2:CHF + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.68e+12,'s^-1'), n=0, Ea=(29473,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.68e+12,'s^-1'), n=0, Ea=(29473,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CHFCF3 <=> CH2:CHF + CF3""", ) entry( - index = 1501, + index = 1499, label = "CH2CFCF3 + H <=> CH2:CHF + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.142e+10,'cm^3/(mol*s)'), n=0.71, Ea=(4841,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.142e+10,'cm^3/(mol*s)'), n=0.71, Ea=(4841,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + H <=> CH2:CHF + CF3""", ) entry( - index = 1502, + index = 1500, label = "CH2CFCF3 + O <=> CH2OCFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.692e+07,'cm^3/(mol*s)'), n=1.64, Ea=(977,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.692e+07,'cm^3/(mol*s)'), n=1.64, Ea=(977,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CH2OCFCF3""", ) entry( - index = 1503, + index = 1501, label = "CH2CFCF3 + O <=> CHOCFCF3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.761e+06,'cm^3/(mol*s)'), n=1.892, Ea=(1450,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.761e+06,'cm^3/(mol*s)'), n=1.892, Ea=(1450,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CHOCFCF3 + H""", ) entry( - index = 1504, + index = 1502, label = "CH2OCFCF3 <=> CHOCFCF3 + H", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.025e+09,'s^-1'), n=1.524, Ea=(16656,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.025e+09,'s^-1'), n=1.524, Ea=(16656,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCFCF3 <=> CHOCFCF3 + H""", ) entry( - index = 1505, + index = 1503, label = "CF3CFCO + H <=> CHOCFCF3", degeneracy = 1.0, - kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.359e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.595e+15,'cm^6/(mol^2*s)'), n=-13.955, Ea=(4591,'cal/mol'), T0=(1,'K')), efficiencies={}), + kinetics = Lindemann(arrheniusHigh=Arrhenius(A=(8.359e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.595e+15,'cm^6/(mol^2*s)'), n=-13.955, Ea=(4591,'cal/mol'), T0=(1,'K')), efficiencies={}, Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CFCO + H <=> CHOCFCF3""", ) entry( - index = 1506, + index = 1504, label = "CF3CFCO <=> CF3CF + CO", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.037e+08,'s^-1'), n=0, Ea=(6462,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.037e+08,'s^-1'), n=0, Ea=(6462,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CFCO <=> CF3CF + CO""", ) entry( - index = 1507, + index = 1505, label = "CF3CF <=> CF2:CF2", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.731e+10,'s^-1'), n=0.827, Ea=(35644,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.731e+10,'s^-1'), n=0.827, Ea=(35644,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CF <=> CF2:CF2""", ) entry( - index = 1508, + index = 1506, label = "CH2CFCF3 + O <=> CH2COFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(341500,'cm^3/(mol*s)'), n=2.187, Ea=(304,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(341500,'cm^3/(mol*s)'), n=2.187, Ea=(304,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CH2COFCF3""", ) entry( - index = 1509, + index = 1507, label = "CH2COFCF3 <=> CH2COF + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.293e+13,'s^-1'), n=0.281, Ea=(5580,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.293e+13,'s^-1'), n=0.281, Ea=(5580,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2COFCF3 <=> CH2COF + CF3""", ) entry( - index = 1510, + index = 1508, label = "CH2COFCF3 <=> CF3COF + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.616e+11,'s^-1'), n=1.132, Ea=(18465,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(8.616e+11,'s^-1'), n=1.132, Ea=(18465,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2COFCF3 <=> CF3COF + CH2""", ) entry( - index = 1511, + index = 1509, label = "CH2CFCF3 + O <=> CH2COF + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.886e+11,'cm^3/(mol*s)'), n=0.293, Ea=(1843,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.886e+11,'cm^3/(mol*s)'), n=0.293, Ea=(1843,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CH2COF + CF3""", ) entry( - index = 1512, + index = 1510, label = "CH2CFCF3 + O <=> CF3COF + CH2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.057e+13,'cm^3/(mol*s)'), n=0, Ea=(5295,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.057e+13,'cm^3/(mol*s)'), n=0, Ea=(5295,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + O <=> CF3COF + CH2""", ) entry( - index = 1513, + index = 1511, label = "CH2CFCF3 + OH <=> CH2OHCFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.235e+08,'cm^3/(mol*s)'), n=0, Ea=(5078,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.235e+08,'cm^3/(mol*s)'), n=0, Ea=(5078,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH2OHCFCF3""", ) entry( - index = 1514, + index = 1512, label = "CH2CFCF3 + OH <=> CH2OCHFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(41330,'cm^3/(mol*s)'), n=0.152, Ea=(14462,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(41330,'cm^3/(mol*s)'), n=0.152, Ea=(14462,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH2OCHFCF3""", ) entry( - index = 1515, + index = 1513, label = "CH2CFCF3 + OH <=> CHOHCHFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.475e+07,'cm^3/(mol*s)'), n=0, Ea=(20964,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.475e+07,'cm^3/(mol*s)'), n=0, Ea=(20964,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CHOHCHFCF3""", ) entry( - index = 1516, + index = 1514, label = "CH2OHCFCF3 <=> CH2OCHFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.248e+06,'s^-1'), n=0.992, Ea=(2041,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.248e+06,'s^-1'), n=0.992, Ea=(2041,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCFCF3 <=> CH2OCHFCF3""", ) entry( - index = 1517, + index = 1515, label = "CH2OHCFCF3 <=> CHOHCHFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.245e+06,'s^-1'), n=1.223, Ea=(2894,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.245e+06,'s^-1'), n=1.223, Ea=(2894,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OHCFCF3 <=> CHOHCHFCF3""", ) entry( - index = 1518, + index = 1516, label = "CH2OCHFCF3 <=> CH2O + CF3-CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.228e+16,'s^-1'), n=-0.991, Ea=(6851,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(4.228e+16,'s^-1'), n=-0.991, Ea=(6851,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2OCHFCF3 <=> CH2O + CF3-CHF""", ) entry( - index = 1519, + index = 1517, label = "CHOHCHFCF3 <=> CF3 + CHFCHOH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.446e+15,'s^-1'), n=0, Ea=(38560,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.446e+15,'s^-1'), n=0, Ea=(38560,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CHOHCHFCF3 <=> CF3 + CHFCHOH""", ) entry( - index = 1520, + index = 1518, label = "CH2CFCF3 + OH <=> CH2O + CF3-CHF", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.73e+09,'cm^3/(mol*s)'), n=0, Ea=(19717,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(5.73e+09,'cm^3/(mol*s)'), n=0, Ea=(19717,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH2O + CF3-CHF""", ) entry( - index = 1521, + index = 1519, label = "CH2CFCF3 + OH <=> CF3 + CHFCHOH", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.253e+06,'cm^3/(mol*s)'), n=1.262, Ea=(26900,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.253e+06,'cm^3/(mol*s)'), n=1.262, Ea=(26900,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CF3 + CHFCHOH""", ) entry( - index = 1522, + index = 1520, label = "CH2CFCF3 + OH <=> CH2COHFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.297e+09,'cm^3/(mol*s)'), n=0, Ea=(6681,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.297e+09,'cm^3/(mol*s)'), n=0, Ea=(6681,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH2COHFCF3""", ) entry( - index = 1523, + index = 1521, label = "CH2CFCF3 + OH <=> CH3COFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(142100,'cm^3/(mol*s)'), n=0, Ea=(9824,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(142100,'cm^3/(mol*s)'), n=0, Ea=(9824,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH3COFCF3""", ) entry( - index = 1524, + index = 1522, label = "CH2COHFCF3 <=> CH3COFCF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.249e+09,'s^-1'), n=0.385, Ea=(5306,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(7.249e+09,'s^-1'), n=0.385, Ea=(5306,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2COHFCF3 <=> CH3COFCF3""", ) entry( - index = 1525, + index = 1523, label = "CH2CFCF3 + OH <=> CH3 + CF3COF", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.44e+09,'cm^3/(mol*s)'), n=0, Ea=(14327,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(2.44e+09,'cm^3/(mol*s)'), n=0, Ea=(14327,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CH3 + CF3COF""", ) entry( - index = 1526, + index = 1524, label = "CH2CFCF3 + OH <=> CF3 + CH3COF", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.565e+09,'cm^3/(mol*s)'), n=0, Ea=(13103,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.565e+09,'cm^3/(mol*s)'), n=0, Ea=(13103,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + OH <=> CF3 + CH3COF""", ) entry( - index = 1527, + index = 1525, label = "CH2CFCF3 + F <=> CH2:CF2 + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.1e+14,'cm^3/(mol*s)'), n=0, Ea=(570,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3.1e+14,'cm^3/(mol*s)'), n=0, Ea=(570,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CH2CFCF3 + F <=> CH2:CF2 + CF3""", ) entry( - index = 1528, + index = 1526, label = "CF3CCH + OH <=> HCCOH + CF3", degeneracy = 1.0, - kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(6.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is CF3CCH + OH <=> HCCOH + CF3""", ) entry( - index = 1529, + index = 1527, label = "F + CH2CO <=> HF + HCCO", degeneracy = 1.0, - kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K')), shortDesc = """The chemkin file reaction is F + CH2CO <=> HF + HCCO""", ) From c42d97301ad0787b7dfbde8e06bb814542fb8dea Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 28 Mar 2022 16:23:07 -0400 Subject: [PATCH 16/17] moving locations of halogen kinetics libraries --- input/kinetics/libraries/2-BTP/{full => }/dictionary.txt | 0 input/kinetics/libraries/2-BTP/{full => }/reactions.py | 2 +- .../{NIST_Fluorine/CH2F2/full => CH2F2}/dictionary.txt | 0 .../libraries/{NIST_Fluorine/CH2F2/full => CH2F2}/reactions.py | 0 .../kinetics/libraries/NIST_Fluorine/{full => }/dictionary.txt | 0 input/kinetics/libraries/NIST_Fluorine/{full => }/reactions.py | 0 input/kinetics/libraries/YF/{full => }/dictionary.txt | 0 input/kinetics/libraries/YF/{full => }/reactions.py | 0 8 files changed, 1 insertion(+), 1 deletion(-) rename input/kinetics/libraries/2-BTP/{full => }/dictionary.txt (100%) rename input/kinetics/libraries/2-BTP/{full => }/reactions.py (99%) rename input/kinetics/libraries/{NIST_Fluorine/CH2F2/full => CH2F2}/dictionary.txt (100%) rename input/kinetics/libraries/{NIST_Fluorine/CH2F2/full => CH2F2}/reactions.py (100%) rename input/kinetics/libraries/NIST_Fluorine/{full => }/dictionary.txt (100%) rename input/kinetics/libraries/NIST_Fluorine/{full => }/reactions.py (100%) rename input/kinetics/libraries/YF/{full => }/dictionary.txt (100%) rename input/kinetics/libraries/YF/{full => }/reactions.py (100%) diff --git a/input/kinetics/libraries/2-BTP/full/dictionary.txt b/input/kinetics/libraries/2-BTP/dictionary.txt similarity index 100% rename from input/kinetics/libraries/2-BTP/full/dictionary.txt rename to input/kinetics/libraries/2-BTP/dictionary.txt diff --git a/input/kinetics/libraries/2-BTP/full/reactions.py b/input/kinetics/libraries/2-BTP/reactions.py similarity index 99% rename from input/kinetics/libraries/2-BTP/full/reactions.py rename to input/kinetics/libraries/2-BTP/reactions.py index edeabc8275..f31096064d 100644 --- a/input/kinetics/libraries/2-BTP/full/reactions.py +++ b/input/kinetics/libraries/2-BTP/reactions.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "2-BTP/full" +name = "2-BTP" shortDesc = "2-BTP" longDesc = """ Burgess, D. R., Babushok, V. I., Linteris, G. T., & Manion, J. A. (2015). diff --git a/input/kinetics/libraries/NIST_Fluorine/CH2F2/full/dictionary.txt b/input/kinetics/libraries/CH2F2/dictionary.txt similarity index 100% rename from input/kinetics/libraries/NIST_Fluorine/CH2F2/full/dictionary.txt rename to input/kinetics/libraries/CH2F2/dictionary.txt diff --git a/input/kinetics/libraries/NIST_Fluorine/CH2F2/full/reactions.py b/input/kinetics/libraries/CH2F2/reactions.py similarity index 100% rename from input/kinetics/libraries/NIST_Fluorine/CH2F2/full/reactions.py rename to input/kinetics/libraries/CH2F2/reactions.py diff --git a/input/kinetics/libraries/NIST_Fluorine/full/dictionary.txt b/input/kinetics/libraries/NIST_Fluorine/dictionary.txt similarity index 100% rename from input/kinetics/libraries/NIST_Fluorine/full/dictionary.txt rename to input/kinetics/libraries/NIST_Fluorine/dictionary.txt diff --git a/input/kinetics/libraries/NIST_Fluorine/full/reactions.py b/input/kinetics/libraries/NIST_Fluorine/reactions.py similarity index 100% rename from input/kinetics/libraries/NIST_Fluorine/full/reactions.py rename to input/kinetics/libraries/NIST_Fluorine/reactions.py diff --git a/input/kinetics/libraries/YF/full/dictionary.txt b/input/kinetics/libraries/YF/dictionary.txt similarity index 100% rename from input/kinetics/libraries/YF/full/dictionary.txt rename to input/kinetics/libraries/YF/dictionary.txt diff --git a/input/kinetics/libraries/YF/full/reactions.py b/input/kinetics/libraries/YF/reactions.py similarity index 100% rename from input/kinetics/libraries/YF/full/reactions.py rename to input/kinetics/libraries/YF/reactions.py From 2eb93fbb14b00e1f8754b0c14379d913b96a0b5e Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 28 Mar 2022 17:32:51 -0400 Subject: [PATCH 17/17] added HE to CF2BrCl library --- input/kinetics/libraries/CF2BrCl/dictionary.txt | 3 +++ 1 file changed, 3 insertions(+) diff --git a/input/kinetics/libraries/CF2BrCl/dictionary.txt b/input/kinetics/libraries/CF2BrCl/dictionary.txt index 28290012b7..f0a4c15d11 100644 --- a/input/kinetics/libraries/CF2BrCl/dictionary.txt +++ b/input/kinetics/libraries/CF2BrCl/dictionary.txt @@ -7,6 +7,9 @@ multiplicity 3 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} +HE +1 He u0 p1 c0 + O multiplicity 3 1 O u2 p2 c0